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Sample records for optical vibronic spectra

  1. Optical vibronic spectra of aggregates in Eu sup 2 sup + -doped KCl and KBr crystals

    CERN Document Server

    Pérez, S R; Aceves, R; Rodríguez, R; Barboza, M

    2003-01-01

    The vibronic structure on the optical absorption, emission, and excitation spectra of aggregates in Eu sup 2 sup + -doped KCl and KBr crystals has been obtained. The crystals were annealed at 435 K. During the aggregation process, four groups of narrow bands were found in KCl: Eu sup 2 sup + and two in KBr: Eu sup 2 sup + ,which were considered as the signature of different Eu sup 2 sup + -ion aggregated phases. The vibration frequency for each group is very similar. (Author)

  2. Optical vibronic emission spectra for irradiation induced F aggregate centers in single crystal α-Al2O3

    Science.gov (United States)

    Mohammad Saliqur, Rahman Abu Zayed; Awata, T.; Yamashita, N.; Xu, Qiu; Atobe, K.

    The optical vibronic emission spectra of the single crystal α-Al2O3 caused by neutron bombardment have been studied. New sharp line features near the 470 nm emission band were found. The phonon side band of the previously found zero-phonon line near the 380 nm emission band is also observed in the present study. Vibronic structures associated with the 470 nm emission band are predominantly featured. The Huang-Rhys factor and the Debye temperature are estimated by a curve fitting method to be 3.2 and 710 K, respectively. It can be seen that the origin of the 470 nm vibronic emission spectra is derived from the Fimg style="vertical-align: text-bottom;" class="inlinematheqn" src="/ampp/image?path=/713648881/915810374/grad_a_398864_o_ilm0001.gif" alt="./GRAD_A_398864_O_XML_IMAGES/GRAD_A_398864_O_ILM0001.gif" border="0" /> type center.

  3. Vibronic effects and destruction of exciton coherence in optical spectra of J-aggregates: A variational polaron transformation approach

    Science.gov (United States)

    Bloemsma, E. A.; Silvis, M. H.; Stradomska, A.; Knoester, J.

    2016-12-01

    Using a symmetry adapted polaron transformation of the Holstein Hamiltonian, we study the interplay of electronic excitation-vibration couplings, resonance excitation transfer interactions, and temperature in the linear absorption spectra of molecular J-aggregates. Semi-analytical expressions for the spectra are derived and compared with results obtained from direct numerical diagonalization of the Hamiltonian in the two-particle basis set representation. At zero temperature, we show that our polaron transformation reproduces both the collective (exciton) and single-molecule (vibrational) optical response associated with the appropriate standard perturbation limits. Specifically, for the molecular dimer excellent agreement with the spectra from the two-particle approach for the entire range of model parameters is obtained. This is in marked contrast to commonly used polaron transformations. Upon increasing the temperature, the spectra show a transition from the collective to the individual molecular features, which results from the thermal destruction of the exciton coherence.

  4. Boson Sampling for Molecular Vibronic Spectra

    CERN Document Server

    Huh, Joonsuk; Peropadre, Borja; McClean, Jarrod R; Aspuru-Guzik, Alán

    2014-01-01

    Quantum computers are expected to be more efficient in performing certain computations than any classical machine. Unfortunately, the technological challenges associated with building a full-scale quantum computer have not yet allowed the experimental verification of such an expectation. Recently, boson sampling has emerged as a problem that is suspected to be intractable on any classical computer, but efficiently implementable with a linear quantum optical setup. Therefore, boson sampling may offer an experimentally realizable challenge to the Extended Church-Turing thesis and this remarkable possibility motivated much of the interest around boson sampling, at least in relation to complexity-theoretic questions. In this work, we show that the successful development of a boson sampling apparatus would not only answer such inquiries, but also yield a practical tool for difficult molecular computations. Specifically, we show that a boson sampling device with a modified input state can be used to generate molecu...

  5. Symmetry forbidden vibronic spectra and internal conversion in benzene.

    Science.gov (United States)

    Li, Jun; Lin, Chih-Kai; Li, Xiang Yuan; Zhu, Chao Yuan; Lin, Sheng Hsien

    2010-12-07

    The spectra of symmetry-forbidden transitions and internal conversion were investigated in the present work. Temperature dependence was taken into account for the spectra simulation. The vibronic coupling, essential in the two processes, was calculated based on the Herzberg-Teller theory within the Born-Oppenheimer approximation. The approach was employed for the symmetry-forbidden absorption/fluorescence, and internal conversion between 1(1)A(1g) and 1(1)B(2u) states in benzene. Vibrational frequencies, normal coordinates, electronic transition dipole moments, and non-adiabatic coupling matrix elements were obtained by ab initio quantum chemical methods. The main peaks, along with the weak peaks, were in good agreement with the observed ones. The rate constant of the 1(1)A(1g)← 1(1)B(2u) internal conversion was estimated within the order of 10(3) s(-1). This could be regarded as the lower limit (about 4.8 × 10(3) s(-1)) of the internal conversion. It is stressed that the distortion effect was taken into account both in the symmetry-forbidden absorption/fluorescence, and the rate constants of internal conversion in the present work. The distortion effects complicate the spectra and increase the rate constants of internal conversion.

  6. A comparative study of the performance of some density functionals for vibronic spectra

    Indian Academy of Sciences (India)

    CH SRIDHAR REDDY; M DURGA PRASAD

    2017-07-01

    Computed vibronic spectra of four molecules, tetracene, octatetraene, anthracene and pyrene are compared to the experimental spectra with a view to determine the functional that can give the best description. Using a statistical analysis, it is found that M06-2X is best suited for reproducing the 0-0 transition energy while PBE0 and M06 are the best suited functionals for predicting the vibrational frequencies. All the functionals perform equally well in predicting the intensities of vibronic transitions.

  7. Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations

    Energy Technology Data Exchange (ETDEWEB)

    Barton, Dennis; König, Carolin; Neugebauer, Johannes, E-mail: j.neugebauer@uni-muenster.de [Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster (Germany)

    2014-10-28

    The vibrational coarse structure and the band shapes of electronic absorption spectra are often dominated by just a few molecular vibrations. By contrast, the simulation of the vibronic structure even in the simplest theoretical models usually requires the calculation of the entire set of normal modes of vibration. Here, we exploit the idea of the mode-tracking protocol [M. Reiher and J. Neugebauer, J. Chem. Phys. 118, 1634 (2003)] in order to directly target and selectively calculate those normal modes which have the largest effect on the vibronic band shape for a certain electronic excitation. This is achieved by defining a criterion for the importance of a normal mode to the vibrational progressions in the absorption band within the so-called “independent mode, displaced harmonic oscillator” (IMDHO) model. We use this approach for a vibronic-structure investigation for several small test molecules as well as for a comparison of the vibronic absorption spectra of a truncated chlorophyll a model and the full chlorophyll a molecule. We show that the method allows to go beyond the often-used strategy to simulate absorption spectra based on broadened vertical excitation peaks with just a minimum of computational effort, which in case of chlorophyll a corresponds to about 10% of the cost for a full simulation within the IMDHO approach.

  8. Simulations of coherent nonlinear optical response of molecular vibronic dimers

    CERN Document Server

    Perlík, Václav

    2016-01-01

    We have implemented vibronic dynamics for simulations of the third order coherent response of electronic dimers. In the present communication we provide the full and detailed description of the dynamical model, recently used for simulations of chlorophyll-carotenoid dyads, terylene dimers, or hypericin. We allow for explicit vibronic level structure, by including selected vibrational modes into a "system". Bath dynamics include the Landau-Teller vibrational relaxation, electronic dephasing, and nonlinear vibronic (to bath) coupling. Simulations combine effects of transport and dephasing between vibronic levels. Transport is described by master equation within secular approximation, phase is accumulated in cumulants and its calculation follows the transport pathways during waiting time period.

  9. Vibronic phenomena and exciton–vibrational interference in two-dimensional spectra of molecular aggregates

    Energy Technology Data Exchange (ETDEWEB)

    Butkus, Vytautas; Valkunas, Leonas [Department of Theoretical Physics, Faculty of Physics, Vilnius University, Sauletekio 9-III, 10222 Vilnius (Lithuania); Center for Physical Sciences and Technology, Gostauto 9, 01108 Vilnius (Lithuania); Abramavicius, Darius, E-mail: darius.abramavicius@ff.vu.lt [Department of Theoretical Physics, Faculty of Physics, Vilnius University, Sauletekio 9-III, 10222 Vilnius (Lithuania)

    2014-01-21

    A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. It is applied in studies of the time-resolved two-dimensional coherent spectra of four characteristic model systems: weakly/strongly vibronically coupled molecular dimers interacting with high/low frequency intramolecular vibrations. The results allow us to (i) classify and define the typical spectroscopic features of vibronically coupled molecules, (ii) separate the cases, when the long-lived quantum coherences due to vibrational lifetime borrowing should be expected, (iii) define when the complete exciton–vibrational mixing occurs, and (iv) when separation of excitonic and vibrational coherences is possible.

  10. Enhancement of Vibronic and Ground-State Vibrational Coherences in 2D Spectra of Photosynthetic Complexes

    CERN Document Server

    Chenu, Aurélia; Kauffmann, Harald F; Mančal, Tomáš

    2013-01-01

    A vibronic-exciton model is applied to investigate the mechanism of enhancement of coherent oscillations due to mixing of electronic and nuclear degrees of freedom recently proposed as the origin of the long-lived oscillations in 2D spectra of the FMO complex [Christensson et al. J. Phys. Chem. B 116 (2012) 7449]. We reduce the problem to a model BChl dimer to elucidate the role of resonance coupling, site energies, nuclear mode and energy disorder in the enhancement of vibronic-exciton and ground-state vibrational coherences, and to identify regimes where this enhancement is significant. For a heterodimer representing the two coupled BChls 3 and 4 of the FMO complex, the initial amplitude of the vibronic-exciton and vibrational coherences are enhanced by up to 15 and 5 times, respectively, compared to the vibrational coherences in the isolated monomer. This maximum initial amplitude enhancement occurs when there is a resonance between the electronic energy gap and the frequency of the vibrational mode. The b...

  11. Resonance Raman spectra of TNT and RDX using vibronic theory, excited-state gradient, and complex polarizability approximations.

    Science.gov (United States)

    Al-Saidi, W A; Asher, Sanford A; Norman, Patrick

    2012-08-02

    Geometries, UV absorption bands, and resonance Raman (RR) cross sections of TNT and RDX are investigated using density functional theory (DFT) in conjunction with the Coulomb attenuated B3LYP exchange-correlation functional. The absorption and RR spectra are determined with use of vibronic (VB) theory, excited-state gradient, and complex polarizability (CPP) approximations. We examined low-energy isomers (two for TNT and four for RDX) whose energies differ by less than 1 kcal/mol, such that they would appreciably be populated at room temperature. The two TNT isomers differ by an internal rotation of the methyl group, while the four conformers of RDX differ by the arrangements of the nitro group relative to the ring. Our theoretical optical properties of the TNT and RDX isomers are in excellent agreement with experimental and recent CCSD-EOM results, respectively. For the two TNT isomers, the ultraviolet RR (UVRR) spectra are similar and in good agreement with recently measured experimental results. Additionally, the UVRR spectra computed using the excited-state and CPP approaches compare favorably with the VB theory results. On the other hand, the RR spectra of the RDX conformers differ from one another, reflecting the importance of the positioning of the NO2 groups with respect to the ring. In the gas phase or in solution, RDX would give a spectrum associated with a conformationally averaged structure. It is encouraging that the computed spectra of the conformers show similarities to recent measured RDX spectra in acetonitrile solution, and reproduce the 10-fold decrease in the absolute Raman cross sections of RDX compared to TNT for the observed 229 nm excitation. We show that in TNT and RDX vibrational bands that couple to NO2 or the ring are particularly resonance enhanced. Finally, the computed RDX spectra of the conformers present a benchmark for understanding the RR spectra of the solid-phase polymorphs of RDX.

  12. An analysis of nonadiabatic ring-polymer molecular dynamics and its application to vibronic spectra

    CERN Document Server

    Richardson, Jeremy O; Pleinert, Marc-Oliver; Thoss, Michael

    2016-01-01

    Nonadiabatic ring-polymer molecular dynamics employs the mapping approach to describe nonadiabatic effects within the ring-polymer ansatz. In this paper, it is generalized to allow for the nuclear and electronic degrees of freedom to be described by different numbers of ring-polymer beads. Analysis of the resulting method shows that as the number of electronic mapping variables increases, certain problems associated with the approach are removed, such as the non-unique choice of the mapping Hamiltonian and negative populations leading to inverted potential-energy surfaces. Explicit integration over cyclic variables reduces the sign problem for the initial distribution in the general case. A new application for the simulation of vibronic spectra is described and promising results are presented for a model system.

  13. An analysis of nonadiabatic ring-polymer molecular dynamics and its application to vibronic spectra

    Science.gov (United States)

    Richardson, Jeremy O.; Meyer, Philipp; Pleinert, Marc-Oliver; Thoss, Michael

    2017-01-01

    Nonadiabatic ring-polymer molecular dynamics employs the mapping approach to describe nonadiabatic effects within the ring-polymer ansatz. In this paper, it is generalized to allow for the nuclear and electronic degrees of freedom to be described by different numbers of ring-polymer beads. Analysis of the resulting method shows that as the number of electronic mapping variables increases, certain problems associated with the approach are removed, such as the non-unique choice of the mapping Hamiltonian and negative populations leading to inverted potential-energy surfaces. Explicit integration over cyclic variables reduces the sign problem for the initial distribution in the general case. A new application for the simulation of vibronic spectra is described and promising results are presented for a model system.

  14. Distinguishing electronic and vibronic coherence in 2D spectra by their temperature dependence

    CERN Document Server

    Perlík, Václav; Šanda, František; Hauer, Jürgen

    2013-01-01

    Long-lived oscillations in 2D spectra of chlorophylls are at the heart of an ongoing debate. Their physical origin is either a multi-pigment effect, such as excitonic coherence, or primarily stems from localized vibrations. In the present work, we analyze distinguishing characteristics of relative phase difference measured between diagonal- and cross-peak oscillations. While direct discrimination between the two scenarios is obscured when peaks overlap, their sensitivity to temperature provides a stronger argument. We show that vibrational (vibronic) oscillations change relative phase with temperature, while electronic oscillations are only weakly dependent. This highlights that studies of relative phase difference as a function of temperature provide a clear and easily accessible method to distinguish between vibrational and electronic coherences.

  15. Spectroscopic analysis of asymmetric top free radicals --Application to pure rotational spectra of NO2 in the ground vibronic state

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Several key problems involved in the analyses of spectra ofasymmetric top molecules, i.e., the effective Hamiltonian, the representation and basis vector, identification of energy levels, the selection rules, the relative intensity, and Zeeman tuning rate, were elucidated systematically. Introducing the high-order centrifugal distortion terms into the effective Hamiltonian, the precision for calculation has been improved substantially, which allows us to analyze the high-lying rotational transitions. A global analysis of all available spectra of 14N16O2 in the ground vibronic state has been made to obtain a set of molecular constants of 14N16O2 in the ground vibronic state which is the most precise and extensive so far. Using the improved parameters, some FIR LMR lines left unassigned hitherto have been identified successfully.

  16. Vibronic spectra of the p-benzoquinone radical anion and cation: a matrix isolation and computational study

    OpenAIRE

    Piech, Krzysztof; Bally, Thomas; Ichino, Takatoshi; Stanton, John

    2014-01-01

    The electronic and vibrational absorption spectra of the radical anion and cation of p-benzoquinone (PBQ) in an Ar matrix between 500 and 40 000 cm⁻¹ are presented and discussed in detail. Of particular interest is the radical cation, which shows very unusual spectroscopic features that can be understood in terms of vibronic coupling between the ground and a very low-lying excited state. The infrared spectrum of PBQ˙⁺ exhibits a very conspicuous and complicated pattern of features above 1900 ...

  17. Exploring the effect of vibronic contributions on light harvesting efficiency of NKX-2587 derivatives through vibrationally resolved electronic spectra

    Science.gov (United States)

    Yang, Pan; Shen, Wei; Li, Ming; He, Rongxing

    2017-01-01

    The vibrationally resolved electronic spectra of five metal-free NKX-2587 derivatives containing heteroatom with different atomic sizes and electronegativity, were simulated within the Franck-Condon approximation including the Herzberg-Teller and Duschinsky effects, aimed at exploring the correlation of vibronic structure associated with the spectrum and efficiency of dye sensitized solar cells (DSSCs). The parameters of short-circuit current density (Jsc) and open circuit voltage (Voc) involving efficiency of DSSCs, such as total dipole moments (μnormal), the light harvesting efficiency (LHE), injection driving force (∆ Ginject), and the number of electrons in the conduction band (nc), were calculated and discussed in detail. Results showed that the heteroatoms in the same period with large size and weak electronegativity and the ones in the same main group with large size and weak electronegativity are beneficial to Voc. The sizes and electronegativity of the heteroatoms have a weak effect on Jsc. The low-frequency modes play important roles in enhancing the intensities of the electronic spectra and structures can affect light harvesting efficiency (LHE). In this sense, our results provided guidance for understanding the sources of spectral intensities of dye molecules, and a valuable help for rational design of new molecules to improve the energy conversion efficiency (η) of DSSCs.

  18. Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation

    Science.gov (United States)

    Liu, Yu-Hui; Wang, Shi-Ming; Wang, Chen-Wen; Zhu, Chaoyuan; Han, Ke-Li; Lin, Sheng-Hsien

    2016-10-01

    The excited-state orientation hydrogen-bonding dynamics, and vibronic spectra of isoquinoline (IQ) and its cationic form IQc in water have been investigated at the time-dependent density functional theory quantum chemistry level plus Franck-Condon simulation and interpretation. The excited-state orientation hydrogen bond strengthening has been found in IQ:H2O complex due to the charge redistribution upon excitation; this is interpreted by simulated 1:1 mixed absorption spectra of free IQ and IQ:H2O complex having best agreement with experimental results. Conversely, the orientation hydrogen bond in IQc:H2O complex would be strongly weakening in the S1 state and this is interpreted by simulated absorption spectra of free IQc having best agreement with experimental results. By performing Franck-Condon simulation, it reveals that several important vibrational normal modes with frequencies about 1250 cm-1 involving the wagging motion of the hydrogen atoms are very sensitive to the formation of the orientation hydrogen bond for the IQ/IQc:H2O complex and this is confirmed by damped Franck-Condon simulation with free IQ/IQc in water. However, the emission spectra of the IQ and IQc in water have been found differently. Upon the excitation, the simulated fluorescence of IQ in water is dominated by the IQ:H2O complex; thus hydrogen bond between IQ and H2O is much easier to form in the S1 state. While the weakened hydrogen bond in IQc:H2O complex is probably cleaved upon the laser pulse because the simulated emission spectrum of the free IQc is in better agreement with the experimental results.

  19. Ab initio study of the n-π* electronic transition in acetone: Symmetry-forbidden vibronic spectra

    Science.gov (United States)

    Liao, D. W.; Mebel, A. M.; Hayashi, M.; Shiu, Y. J.; Chen, Y. T.; Lin, S. H.

    1999-07-01

    the experimental value by ˜300 cm-1. Calculated positions of the most intense peaks in the spectra also reasonably agree with the experimental band maximum. The presence of numerous weak vibronic peaks densely covering a broad energy range (˜12 000 cm-1) explains the diffuse character of the experimental n-π* band. Most of the bands observed in fluorescence excitation spectra [Baba and Hanazaki, Chem. Phys. Lett. 103, 93 (1983); Baba, Hanazaki, and Nagashima, J. Chem. Phys. 82, 3938 (1985)] can be assigned based on the computed spectrum.

  20. Simulation of the single-vibronic-level emission spectra of HAsO and DAsO

    Science.gov (United States)

    Mok, Daniel K. W.; Lee, Edmond P. F.; Dyke, John M.

    2016-05-01

    The single-vibronic-level (SVL) emission spectra of HAsO and DAsO have been simulated by electronic structure/Franck-Condon factor calculations to confirm the spectral molecular carrier and to investigate the electronic states involved. Various multi-reference (MR) methods, namely, NEVPT2 (n-electron valence state second order perturbation theory), RSPT2-F12 (explicitly correlated Rayleigh-Schrodinger second order perturbation theory), and MRCI-F12 (explicitly correlated multi-reference configuration interaction) were employed to compute the geometries and relative electronic energies for the X ˜ 1 A ' and A ˜ 1 A ″ states of HAsO. These are the highest level calculations on these states yet reported. The MRCI-F12 method gives computed T0 (adiabatic transition energy including zero-point energy correction) values, which agree well with the available experimental T0 value much better than previously computed values and values computed with other MR methods in this work. In addition, the potential energy surfaces of the X ˜ 1 A ' and A ˜ 1 A ″ states of HAsO were computed using the MRCI-F12 method. Franck-Condon factors between the two states, which include anharmonicity and Duschinsky rotation, were then computed and used to simulate the recently reported SVL emission spectra of HAsO and DAsO [R. Grimminger and D. J. Clouthier, J. Chem. Phys. 135, 184308 (2011)]. Our simulated SVL emission spectra confirm the assignments of the molecular carrier, the electronic states involved, and the vibrational structures observed in the SVL emission spectra but suggest a loss of intensity in the reported experimental spectra at the low emission energy region almost certainly due to a loss of responsivity near the cutoff region (˜800 nm) of the detector used. Computed and experimentally derived re (equilibrium) and/or r0 {the (0,0,0) vibrational level} geometries of the two states of HAsO are discussed.

  1. Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models.

    Science.gov (United States)

    Cerezo, Javier; Avila Ferrer, Francisco J; Prampolini, Giacomo; Santoro, Fabrizio

    2015-12-08

    We present a protocol to estimate the solvent-induced broadening of electronic spectra based on a model that explicitly takes into account the environment embedding the solute. Starting from a classical approximation of the solvent contribution to the spectrum, the broadening arises from the spread of the excitation energies due to the fluctuation of the solvent coordinates, and it is represented as a Gaussian line shape that convolutes the vibronic spectrum of the solute. The latter is computed in harmonic approximation at room temperature with a time-dependent approach. The proposed protocol for the computation of spectral broadening exploits molecular dynamics (MD) simulations performed on the solute-solvent system, keeping the solute degrees of freedom frozen, followed by the computation of the excitation properties with a quantum mechanics/molecular mechanics (QM/MM) approach. The factors that might influence each step of the protocol are analyzed in detail, including the selection of the empirical force field (FF) adopted in the MD simulations and the QM/MM partition of the system to compute the excitation energies. The procedure is applied to a family of coumarin dyes, and the results are compared with experiments and with the predictions of a very recent work (Cerezo et al., Phys. Chem. Chem. Phys. 2015, 17, 11401-11411), where an implicit model was adopted for the solvent. The final spectra of the considered coumarins were obtained without including ad hoc phenomenological parameters and indicate that the broadenings computed with explicit and implicit models both follow the experimental trend, increasing as the polarity change from the initial to the final state increases. More in detail, the implicit model provides larger estimations of the broadening that are closer to the experimental evidence, while explicit models appear to better capture relative differences arising from different solvents or different solutes. Possible inaccuracies of the adopted

  2. Phonon dilatation, dressed vibrons and two-vibron bound states localization in an adsorbed nanowire

    OpenAIRE

    Pouthier, Vincent,

    2006-01-01

    A special attention is paid to characterize the two-vibron bound state dynamics of an anharmonic molecular nanostructure coupled with a set of optical phonons. It is shown that the vibron-phonon coupling is responsible for a new dressing mechanism. The vibrons are accompanied by virtual phonons which account for the scaling of each phonon coordinate and for the dilatation of the corresponding wave function. As a result, the dynamics of the dressed vibrons is governed by an effective Hamiltoni...

  3. S1←S0 vibronic spectra and structure of cyclopropanecarboxaldehyde molecule in the S1 lowest excited singlet electronic state

    Science.gov (United States)

    Godunov, I. A.; Yakovlev, N. N.; Terentiev, R. V.; Maslov, D. V.; Bataev, V. A.; Abramenkov, A. V.

    2016-11-01

    The S1←S0 vibronic spectra of gas-phase absorption at room temperature and fluorescence excitation of jet-cooled cyclopropanecarboxaldehyde (CPCA, c-C3H5CHO)were obtained and analyzed. In addition, the quantum chemical calculation (CASPT2/cc-pVTZ)was carried out for CPCA in the ground (S0) and lowest excited singlet (S1) electronic states. As a result, it was proved that the S1←S0 electronic excitation of the CPCA conformers (syn and anti) causes (after geometrical relaxation) significant structural changes, namely, the carbonyl fragments become non-planar and the cyclopropyl groups rotate around the central C-C bond. As a consequence, the potential energy surface of CPCA in the S1 state has six minima, 1ab, 2ab, and 3ab, corresponding to three pairs of mirror symmetry conformers: a and b. It was shown that vibronic bands of experimental spectra can be assigned to the 2(S1)←syn(S0) electronic transition with the origin at 30,481 cm-1. A number of fundamental vibrational frequencies for the 2 conformer of CPCA were assigned. In addition, several inversional energy levels for the 2 conformer were found and the 2a↔2b potential function of inversion was determined. The experimental barrier to inversion and the equilibrium angle between the CH bond and the CCO plane were calculated as 570 cm-1 and 28°, respectively.

  4. Spectroscopic analysis of asymmetric top free radicals --Application to pure rotational spectra of NO2 in the ground vibronic state

    Institute of Scientific and Technical Information of China (English)

    LIU; Yuyan

    2001-01-01

    [1]Sears, T. J., The calculation of the energy levels of an asymmetric top free radical in a magnetic field, Comput. Phys. Rep., 1984, 2: 1..[2]Davies, P. B., Liu, Y., Liu, Z., Far infrared LMR spectra of monobromomethyl radicals, Chem. Phys. Lett., 1993, 214: 305.[3]Nolte, J., Wagner, H. G., Sears, T. J. et al., The far-infrared laser magnetic resonance spectrum of CH2F, J. Mol. Spec-trosc., 1999, 195: 43.[4]Sears, T. J., ASYTOP--A program for detailed analysis of gas phase magnetic resonance spectra of asymmetric top molecules, Comput. Phys. Commun., 1984, 34: 123.[5]Papousek, D., Aliev, M. R., Molecular Vibrational Rotational Spectra, Prague: Academia, 1982, 72.[6]Matsushima, F., Nagase, H., Nakauchi, T. et al., Frequency measurement of pure rotational transitions of H2O, J. Mol. Spectrosc., 1999, 193: 217.[7]Bowater, I. C., Brown, J. M., Carrington, A., Microwave spectroscopy of nonlinear free radicals, Proc. R. Soc. Lond. A, 1973, 333: 265.[8]Castellano, S., Bothner-by, A. A., Analysis of NMR spectra by least squares, J. Chem. Phys., 1964, 41: 3863.[9]Bird, G. R., Microwave spectrum of NO2, J. Chem. Phys., 1956, 25: 1040.[10]Bird, G. R., Baird, J. C., Jache, A. W. et al., Microwave spectrum of NO2: fine structure and magnetic coupling, J. Chem. Phys., 1964, 40: 3378.[11]Lees, R. M., Curl, R. F., Baker, J. G., Millimeter-wavelength microwave spectrum of nitrogen dioxide, J. Chem. Phys., 1966, 45: 2037.[12]Baron, P. A., Godfrey, P. D., Harris, D. O., Microwave spectrum of NO2 at 70 GHz, J. Chem. Phys., 1974, 60: 3723.[13]Bowman, W. C., De Lucia, F. C., The millimeter and submillimeter spectrum of NO2, J. Chem. Phys., 1982, 77: 92.[14]Semmoud-Monnanteuil, N., Colmont, J. M., Perrin, A. et al., New measurements in the millimeter-wave spectrum of NO2, J. Mol. Spectrosc., 1989, 134: 176.[15]Baskakov, O. I., Moskienko, M. V., Dyubko, S. F., Submillimeter rotational spectrum of nitrogen dioxide, Opt

  5. Optical absorption spectra of Ag-11 isomers

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; Fernandez, E. M.

    2009-01-01

    The optical absorption spectra of the three most; stable structural isomers of the Ag-11 cluster were calculated using the time-dependent, density functional theory within the Casida formalism. The slightly different, spectra, of the isomers may permit the identification of the ground-stale confi......The optical absorption spectra of the three most; stable structural isomers of the Ag-11 cluster were calculated using the time-dependent, density functional theory within the Casida formalism. The slightly different, spectra, of the isomers may permit the identification of the ground...

  6. Vibronic photoexcitation spectra of irradiated spinel MgO·nAl{sub 2}O{sub 3} (n = 2) at low temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Rahman, Abu Zayed Mohammad Saliqur, E-mail: zayed82000@yahoo.com [Key Laboratory of Nuclear Analytical Techniques, Institute of High Energy Physics, Chinese Academy of Sciences, 19B Yuquanlu, Shijingshan District, Beijing 100049 (China); Cao, Xingzhong, E-mail: caoxzh@ihep.ac.cn [Key Laboratory of Nuclear Analytical Techniques, Institute of High Energy Physics, Chinese Academy of Sciences, 19B Yuquanlu, Shijingshan District, Beijing 100049 (China); Wei, Long, E-mail: weil@ihep.ac.cn [Key Laboratory of Nuclear Analytical Techniques, Institute of High Energy Physics, Chinese Academy of Sciences, 19B Yuquanlu, Shijingshan District, Beijing 100049 (China); Wang, Baoyi [Key Laboratory of Nuclear Analytical Techniques, Institute of High Energy Physics, Chinese Academy of Sciences, 19B Yuquanlu, Shijingshan District, Beijing 100049 (China); Tao, Ye [Beijing Synchrotron Radiation Facilities, Institute of High Energy Physics, Chinese Academy of Sciences, 19B Yuquanlu, Shijingshan District, Beijing 100049 (China); Xu, Qiu [Reactor Research Institute, Kyoto University, 2, Asashiro-Nishi, Kumatori-cho, Sennan-gun, Osaka 590-0494 (Japan); Atobe, Kozo [Nuclear Safety Technology Center, 9-15, 1-Chome, Utsubohonmachi, Nishi Ku, Osaka 550-0004 (Japan)

    2013-06-15

    Highlights: •Vibronic photoexcitation band at 230 nm was observed in irradiated spinel at low temperatures for the first time. •Vibronic photoexcitation band shows temperature dependence and becomes obscure at over 120 K. •Huang–Rhys factor S=2.78 and Debye temperature, 518 K were estimated from temperature dependence of 230 nm vibronic band. •Defect related Debye temperature was found to be lower than normal mode in MgO · nAl{sub 2}O{sub 3}(n = 2). -- Abstract: A vibronic photoexcitation band at approximately 230 nm was found at 13 K in reactor neutron- and electron-irradiated magnesium aluminate spinel (MgO · nAl{sub 2}O{sub 3}). Vibronic structure was found to be temperature dependent and became obscure at over 120 K. Huang–Rhys factor S and Debye temperature Θ{sub D} were estimated from the temperature dependence of the 230 nm band by curve-fitting method using Debye approximation. Origin of the vibronic photoexcitation band was suggested as F center.

  7. Effect of molecular weight on the vibronic structure of a diketopyrrolopyrrole polymer

    KAUST Repository

    Hayes, Sophia C.

    2016-09-27

    Resonance Raman Spectroscopy (RRS) is employed in this study to examine the influence of molecular weight on the optical response of a diketopyrrolopyrrole polymer (DPP-TT-T) in solution. The vibronic structure observed for the ground state absorption of this polymer is found to vary with molecular weight and solvent. Resonance Raman Intensity Analysis (RRIA) revealed that the absorption spectra can be described by at least two dipole-allowed transitions and the vibronic structure variation is due to differing contributions from linear and curved segments of the polymer.

  8. Communication: Strong excitonic and vibronic effects determine the optical properties of Li₂O₂

    DEFF Research Database (Denmark)

    García Lastra, Juan Maria; Bass, J. D.; Thygesen, Kristian Sommer

    2011-01-01

    The band structure and optical absorption spectrum of lithium peroxide (Li2O2) is calculated from first-principles using the G0W0 approximation and the Bethe-Salpeter equation, respectively. A strongly localized (Frenkel type) exciton corresponding to the π*→σ* transition on the O2 −2 peroxide io...

  9. Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl.

    Science.gov (United States)

    Mok, Daniel W K; Lee, Edmond P F; Chau, Foo-Tim; Dyke, John M

    2009-03-10

    RCCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X̃(1)A' and Ã(1)A'' states of HSiCl employing basis sets of up to the aug-cc-pV5Z quality. Contributions from core correlation and extrapolation to the complete basis set limit were included in determining the computed equilibrium geometrical parameters and relative electronic energy of these two states of HSiCl. Franck-Condon factors which include allowance for anharmonicity and Duschinsky rotation between these two states of HSiCl and DSiCl were calculated employing RCCSD(T) and CASSCF/MRCI potential energy functions, and were used to simulate the Ã(1)A'' ← X̃(1)A' absorption and Ã(1)A'' → X̃(1)A' single vibronic level (SVL) emission spectra of HSiCl and DSiCl. Simulated absorption and experimental LIF spectra, and simulated and observed Ã(1)A''(0,0,0) → X̃(1)A' SVL emission spectra, of HSiCl and DSiCl are in very good agreement. However, agreement between simulated and observed Ã(1)A''(0,1,0) → X̃(1)A' and Ã(1)A''(0,2,1) → X̃(1)A' SVL emission spectra of DSiCl is not as good. Preliminary calculations on low-lying excited states of HSiCl suggest that vibronic interaction between low-lying vibrational levels of the Ã(1)A'' state and highly excited vibrational levels of the ã(3)A'' is possible. Such vibronic interaction may change the character of the low-lying vibrational levels of the Ã(1)A'' state, which would lead to perturbation in the SVL emission spectra from these vibrational levels.

  10. OPTICAL SPECTRA OF LOW-DIMENSIONAL SEMICONDUCTORS

    Institute of Scientific and Technical Information of China (English)

    Fu Y Chiragwandi Z; G(o..)thberg P; Willander M

    2003-01-01

    We have studied the optical spectra of low-dimensional semiconductor systems by calculating all possible optical transitions between electronic states. Optical absorption and emission have been obtained under different carrier population conditions and in different photon wavelengths. The line-shapes of the peaks in the optical spectrum are determined by the density of electronic states of the system, and the symmetries and intensities of these peaks can be improved by reducing the dimensionality of the system. Optical gain requires in general a population inversion, whereas for a quantum-dot system, there exists a threshold value of the population inversion.

  11. Analysis of the vibronic structure of the trans-stilbene fluorescence and excitation spectra: the S0 and S1 PES along the Ce[double bond, length as m-dash]Ce and Ce-Cph torsions.

    Science.gov (United States)

    Orlandi, Giorgio; Garavelli, Marco; Zerbetto, Francesco

    2017-09-20

    We analyze the highly resolved vibronic structure of the low energy (≤200 cm(-1)) region of the fluorescence and fluorescence excitation spectra of trans-stilbene in supersonic beams. In this spectral region the vibronic structure is associated mainly with vibrational levels of the Ce-Ce torsion (τ) and the au combination of the two Ce-Cph bond twisting (ϕ). We base this analysis on the well-established S0(τ, ϕ) two-dimensional potential energy surface (PES) and on a newly refined S1(τ, ϕ) PES. We obtain vibrational eigenvalues and eigenvectors of the anharmonic S0(τ, ϕ) and S1(τ, ϕ) PES using a numerical procedure based on the Meyer's flexible model [R. Meyer, J. Mol. Spectrosc., 1979, 76, 266]. Then we derive Franck-Condon factors and therefore intensities of the relevant vibronic bands for the S0 → S1 excitation and S1 → S0 fluorescence spectra. Furthermore, we assess the role of the bg combination of the two Ce-Cph bond twisting (ν48) in the structure of the S1 → S0 fluorescence spectra. By the use of these results we are able to assign most of the low energy vibrational levels of the S0 → S1 excitation spectra and of the fluorescence spectra of the emission from several low energy S1 vibronic levels. The good agreement between the observed and the computed vibrational structure of the S0 → S1 and S1 → S0 spectra suggests that the proposed picture of the E1(τ, ϕ) and E0(τ, ϕ) PES, in particular along the coordinate τ governing trans-cis photo-isomerization in S1, is accurate. In S0, the barriers for the Ce[double bond, length as m-dash]Ce torsion and for the au type Ce-Cph bond twisting are 16 080 cm(-1) and 3125 cm(-1), respectively, while in S1, where the bond orders of the Ce[double bond, length as m-dash]Ce and Ce-Cph bonds are reversed, the two barriers become 1350 cm(-1) and 8780 cm(-1), respectively.

  12. FIT3D: Fitting optical spectra

    Science.gov (United States)

    Sánchez, S. F.; Pérez, E.; Sánchez-Blázquez, P.; González, J. J.; Rosales-Ortega, F. F.; Cano-Díaz, M.; López-Cobá, C.; Marino, R. A.; Gil de Paz, A.; Mollá, M.; López-Sánchez, A. R.; Ascasibar, Y.; Barrera-Ballesteros, J.

    2016-09-01

    FIT3D fits optical spectra to deblend the underlying stellar population and the ionized gas, and extract physical information from each component. FIT3D is focused on the analysis of Integral Field Spectroscopy data, but is not restricted to it, and is the basis of Pipe3D, a pipeline used in the analysis of datasets like CALIFA, MaNGA, and SAMI. It can run iteratively or in an automatic way to derive the parameters of a large set of spectra.

  13. Optical spectra analysis for breast cancer diagnostics

    Science.gov (United States)

    Belkov, S. A.; Kochemasov, G. G.; Lyubynskaya, T. E.; Maslov, N. V.; Nuzhny, A. S.; da Silva, L. B.; Rubenchik, A.

    2011-11-01

    Minimally invasive probe and optical biopsy system based on optical spectra recording and analysis seem to be a promising tool for early diagnostics of breast cancer. Light scattering and absorption spectra are generated continuously as far as the needle-like probe with one emitting and several collecting optical fibers penetrates through the tissues toward to the suspicious area. That allows analyzing not only the state of local site, but also the structure of tissues along the needle trace. The suggested method has the advantages of automated on-line diagnosing and minimal tissue destruction and in parallel with the conventional diagnostic procedures provides the ground for decision-making. 165 medical trials were completed in Nizhny Novgorod Regional Oncology Centre, Russia. Independent diagnoses were the results of fine biopsy and histology. Application of wavelet expansion and clasterization techniques for spectra analysis revealed several main spectral types for malignant and benign tumors. Automatic classification algorithm demonstrated specificity ˜90% and sensitivity ˜91%. Large amount of information, fuzziness in criteria and data noisiness make neural networks to be an attractive analytic tool. The model based on three-layer perceptron was tested over the sample of 29 `cancer' and 29 `non-cancer' cases and demonstrated total separation.

  14. Point groups in the Vibron model

    Energy Technology Data Exchange (ETDEWEB)

    Leviatan, A.

    1989-08-01

    The question of incorporating the notion of point groups in the algebraic Vibron model for molecular rotation--vibration spectra is addressed. Boson transformations which act on intrinsic states are identified as the algebraic analog of the discrete point group transformations. A prescription for assigning point group labels to states of the Vibron model is obtained. In case of nonlinear triatomic molecules the Jacobi coordinates are found to be a convenient possible choice for the geometric counterparts of the algebraic shape parameters. The work focuses on rigid diatomic and triatomic molecules (linear and bent).

  15. Vibrational relaxation beyond the linear damping limit in two-dimensional optical spectra of molecular aggregates

    Science.gov (United States)

    Perlík, Václav; Šanda, František

    2017-08-01

    We present a computational model for the spectra of molecular aggregates with signatures of vibronic progression. Vibronic dynamics is implemented by coupling the dynamics of Frenkel excitons with underdamped vibrations. Vibrational dynamics includes linear damping resulting in the exponential decay and quadratic damping inducing subexponential or power law relaxation and increasing vibrational decoherence as demonstrated on lineshapes of the absorption spectrum. Simulations of the third-order coherent response account for bath reorganization during excitonic transport, which allows us to study the line-shape evolution of cross peaks of 2D spectra.

  16. Intensity and bandwidth of multiphonon vibronic transitions of rare earth ions in crystals.

    Energy Technology Data Exchange (ETDEWEB)

    Liu, G. K.; Chen, X. Y.; Huang, J.; Chemistry; Univ. of Wisconsin

    2003-04-10

    The theory of multiphonon vibronic coupling to electronic transitions is applied in analysing fluorescence spectra of Eu{sup 2+} in BaFCl, which consist of the 4f{sup 7} ({sup 6}P{sub 7/2}) {yields} 4f{sup 7} ({sup 8}S{sub 7/2}) and 4f{sup 6}5d {yields} 4f{sup 7} transitions, and the 4f{sup 7}-4f{sup 6}5d excitation spectrum of Ce{sup 3+} in YPO{sub 4}.. The 4f electrons are weakly coupled to lattice vibration modes so that only weak one- and two-phonon sidebands are observable in the 4f-4f optical transitions, whereas the electron-phonon coupling is significantly stronger for a 5d electron. Accordingly, intensive multiphonon vibronic transitions overwhelmingly dominate the 4f{sup 6}5d {yields} 4f{sup 7} spectrum. It is shown that the extended Judd-Ofelt theory for weak vibronic coupling in the framework of the M-process is equivalent to the Huang-Rhys theory for the {Delta}-process. In the analysis of experimental data, contributions from local ligand modes and lattice acoustic modes are separated, and the coupling strength is evaluated, in terms of the Huang-Rhys parameter S, for the 4f-4f and 5d-4f vibronic transitions.

  17. Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution.

    Science.gov (United States)

    Santoro, Fabrizio; Improta, Roberto; Lami, Alessandro; Bloino, Julien; Barone, Vincenzo

    2007-02-28

    The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky [Acta Physicochim. URSS 7, 551 (1937)] rotation of the normal modes. The method automatically selects the relevant vibronic contributions to the spectrum, independent of their frequency, and it is able to provide fully converged spectra with a quite modest computational time, both in vacuo and in condensed phase. Starting from the rigorous time-dependent expression they discuss indeed in which limits the spectrum of a molecule embedded in a solvent, described as a polarizable continuum, can be computed in a time-independent formalism, defining both nonequilibrium and equilibrium limits. In these cases the polarizable continuum model provides a suitable description of the solvent field. By computing the absorption spectra of anthracene in gas phase and of coumarin C153 in gas phase and cyclohexane, and the phosphorescence spectrum of the unsubstituted coumarin in ethanol they show that the method is fast and efficient.

  18. Dark Vibronic Polaritons and the Spectroscopy of Organic Microcavities

    CERN Document Server

    Herrera, Felipe

    2016-01-01

    Organic microcavities are photonic nanostructures that strongly confine the electromagnetic field, allowing exotic quantum regimes of light-matter interaction with disordered organic semiconductors. The unambiguous interpretation of the spectra of organic microcavities has been a long-standing challenge due to several competing effects involving electrons, vibrations and cavity photons. Here we present a theoretical framework that is able to describe the main spectroscopic features of organic microcavities consistently. We introduce a class of light-matter excitations called dark vibronic polaritons, which strongly emit but only weakly absorb light in the same frequency region of the bare electronic transition. Successful comparison with experimental data demonstrates the applicability of our theory. The proposed microscopic understanding of organic microcavities paves the way for the development of optoelectronic devices enhanced by quantum optics.

  19. Optical properties of organic semiconductor thin films. Static spectra and real-time growth studies

    Energy Technology Data Exchange (ETDEWEB)

    Heinemeyer, Ute

    2009-07-20

    The aim of this work was to establish the anisotropic dielectric function of organic thin films on silicon covered with native oxide and to study their optical properties during film growth. While the work focuses mainly on the optical properties of Diindenoperylene (DIP) films, also the optical response of Pentacene (PEN) films during growth is studied for comparison. Spectroscopic ellipsometry and differential reflectance spectroscopy are used to determine the dielectric function of the films ex-situ and in-situ, i.e. in air and in ultrahigh vacuum. Additionally, Raman- and fluorescence spectroscopy is utilized to characterize the DIP films serving also as a basis for spatially resolved optical measurements beyond the diffraction limit. Furthermore, X-ray reflectometry and atomic force microscopy are used to determine important structural and morphological film properties. The absorption spectrum of DIP in solution serves as a monomer reference. The observed vibronic progression of the HOMO-LUMO transition allows the determination of the Huang-Rhys parameter experimentally, which is a measure of the electronic vibrational coupling. The corresponding breathing modes are measured by Raman spectroscopy. The optical properties of DIP films on native oxide show significant differences compared to the monomer spectrum due to intermolecular interactions. First of all, the thin film spectra are highly anisotropic due to the structural order of the films. Furthermore the Frenkel exciton transfer is studied and the energy difference between Frenkel and charge transfer excitons is determined. Real-time measurements reveal optical differences between interfacial or surface molecules and bulk molecules that play an important role for device applications. They are not only performed for DIP films but also for PEN films. While for DIP films on glass the appearance of a new mode is visible, the spectra of PEN show a pronounced energy red-shift during growth. It is shown how the

  20. Phase-modulated electronic wave-packet interferometry reveals high resolution vibronic spectra of free Rb atoms and Rb*He molecules

    CERN Document Server

    Bruder, Lukas; Stienkemeier, Frank

    2015-01-01

    Phase-modulated wave-packet interferometry is combined with mass-resolved photoion detection to investigate rubidium atoms attached to helium nanodroplets in a molecular beam experiment. The spectra of atomic Rb electronic states show a vastly enhanced sensitivity and spectral resolution when compared to conventional pump-probe wave-packet interferometry. Furthermore, the formation of Rb*He exciplex molecules is probed and for the first time a fully resolved vibrational spectrum for transitions between the lowest excited $5\\Pi_{3/2}$ and the high-lying electronic states $2^2\\Pi$, $4^2\\Delta$, $6^2\\Sigma$ is obtained and compared to theory. The feasibility of applying coherent multidimensional spectroscopy to dilute cold gas phase samples is demonstrated in these experiments.

  1. Quantitative photoacoustic microscopy of optical absorption coefficients from acoustic spectra in the optical diffusive regime

    OpenAIRE

    Guo, Zijian; Favazza, Christopher; Garcia-Uribe, Alejandro; Lihong V. Wang

    2012-01-01

    Photoacoustic (PA) microscopy (PAM) can image optical absorption contrast with ultrasonic spatial resolution in the optical diffusive regime. Conventionally, accurate quantification in PAM requires knowledge of the optical fluence attenuation, acoustic pressure attenuation, and detection bandwidth. We circumvent this requirement by quantifying the optical absorption coefficients from the acoustic spectra of PA signals acquired at multiple optical wavelengths. With the acoustic spectral method...

  2. VARIABILITY IN OPTICAL SPECTRA OF {epsilon} ORIONIS

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Gregory B. [Department of Physics, Adrian College, Adrian, MI 49221 (United States); Morrison, Nancy D., E-mail: gthompson@adrian.edu, E-mail: nmorris@utnet.utoledo.edu [Ritter Astrophysical Research Center, Department of Physics and Astronomy, University of Toledo, 2801 W. Bancroft, Toledo, OH 43606 (United States)

    2013-04-15

    We present the results of a time series analysis of 130 echelle spectra of {epsilon} Ori (B0 Ia), acquired over seven observing seasons between 1998 and 2006 at Ritter Observatory. The equivalent widths of H{alpha} (net) and He I {lambda}5876 were measured and radial velocities were obtained from the central absorption of He I {lambda}5876. Temporal variance spectra (TVS) revealed significant wind variability in both H{alpha} and He I {lambda}5876. The He I TVS have a double-peaked profile consistent with radial velocity oscillations. A periodicity search was carried out on the equivalent width and radial velocity data, as well as on wavelength-binned spectra. This analysis has revealed several periods in the variability with timescales of two to seven days. Many of these periods exhibit sinusoidal modulation in the associated phase diagrams. Several of these periods were present in both H{alpha} and He I, indicating a possible connection between the wind and the photosphere. Due to the harmonic nature of these periods, stellar pulsations may be the origin of some of the observed variability. Periods on the order of the rotational period were also detected in the He I line in the 1998-1999 season and in both lines during the 2004-2005 season. These periods may indicate rotational modulation due to structure in the wind.

  3. Resonance spectra of diabolo optical antenna arrays

    Science.gov (United States)

    Guo, Hong; Simpkins, Blake; Caldwell, Joshua D.; Guo, Junpeng

    2015-10-01

    A complete set of diabolo optical antenna arrays with different waist widths and periods was fabricated on a sapphire substrate by using a standard e-beam lithography and lift-off process. Fabricated diabolo optical antenna arrays were characterized by measuring the transmittance and reflectance with a microscope-coupled FTIR spectrometer. It was found experimentally that reducing the waist width significantly shifts the resonance to longer wavelength and narrowing the waist of the antennas is more effective than increasing the period of the array for tuning the resonance wavelength. Also it is found that the magnetic field enhancement near the antenna waist is correlated to the shift of the resonance wavelength.

  4. Resonance spectra of diabolo optical antenna arrays

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Hong; Guo, Junpeng, E-mail: guoj@uah.edu [Department of Electrical and Computer Engineering, University of Alabama in Huntsville, 301 Sparkman Drive, Huntsville, AL 35899 (United States); Simpkins, Blake; Caldwell, Joshua D. [Naval Research Laboratory, 4555 Overlook Ave., SW Washington, DC 20375 (United States)

    2015-10-15

    A complete set of diabolo optical antenna arrays with different waist widths and periods was fabricated on a sapphire substrate by using a standard e-beam lithography and lift-off process. Fabricated diabolo optical antenna arrays were characterized by measuring the transmittance and reflectance with a microscope-coupled FTIR spectrometer. It was found experimentally that reducing the waist width significantly shifts the resonance to longer wavelength and narrowing the waist of the antennas is more effective than increasing the period of the array for tuning the resonance wavelength. Also it is found that the magnetic field enhancement near the antenna waist is correlated to the shift of the resonance wavelength.

  5. Optical Spectra and Color of Silver Colloids

    Directory of Open Access Journals (Sweden)

    N.L. Dmitruk

    2013-10-01

    Full Text Available In present work, the color features of the aqueous silver suspensions were investigated. Color systems CIE XYZ and CIELAB are considered. In the case of low concentrations of nanoparticles chromaticity coordinates were determined from the transmission spectra of the colloids. For high concentrations of nanoparticles, when the multiple scattering effects play a key role and the medium turns to be turbid, the color of nanoparticles was found using the Kubelka-Munk relation. Experimental data is compared with that calculated from the Mie theory. Color features of a planar array of non-interacting silver nanoparticles are discussed for the first time.

  6. Resonance spectra of diabolo optical antenna arrays

    Directory of Open Access Journals (Sweden)

    Hong Guo

    2015-10-01

    Full Text Available A complete set of diabolo optical antenna arrays with different waist widths and periods was fabricated on a sapphire substrate by using a standard e-beam lithography and lift-off process. Fabricated diabolo optical antenna arrays were characterized by measuring the transmittance and reflectance with a microscope-coupled FTIR spectrometer. It was found experimentally that reducing the waist width significantly shifts the resonance to longer wavelength and narrowing the waist of the antennas is more effective than increasing the period of the array for tuning the resonance wavelength. Also it is found that the magnetic field enhancement near the antenna waist is correlated to the shift of the resonance wavelength.

  7. Angle-Resolved Auger Spectroscopy as a Sensitive Access to Vibronic Coupling

    Science.gov (United States)

    Knie, A.; Patanen, M.; Hans, A.; Petrov, I. D.; Bozek, J. D.; Ehresmann, A.; Demekhin, Ph. V.

    2016-05-01

    In the angle-averaged excitation and decay spectra of molecules, vibronic coupling may induce the usually weak dipole-forbidden transitions by the excitation intensity borrowing mechanism. The present complementary theoretical and experimental study of the resonant Auger decay of core-to-Rydberg excited CH4 and Ne demonstrates that vibronic coupling plays a decisive role in the formation of the angle-resolved spectra by additionally involving the decay rate borrowing mechanism. Thereby, we propose that the angle-resolved Auger spectroscopy can in general provide very insightful information on the strength of the vibronic coupling.

  8. Optical Spectra and Light Curves of Supernovae

    CERN Document Server

    Filippenko, A V

    2003-01-01

    I review recent optical observations of supernovae (SNe) conducted by my group. The Lick Observatory Supernova Search with the 0.76-m Katzman Automatic Imaging Telescope is currently the world's most successful search for nearby SNe. We also use this telescope to obtain multicolor light curves of SNe. One of the more interesting SNe we discovered is SN 2000cx, which differs from all previously observed SNe Ia. Another very strange SN Ia that we studied is SN 2002cx, many of whose properties are opposite those of SN 2000cx. Extensive data on SNe II-P 1999em and 1999gi were used to derive distances with the expanding photosphere method. Results from spectropolarimetry suggest that the deeper we peer into the ejecta of core-collapse SNe, the greater the asphericity. We are using Hubble Space Telescope data to identify, or set limits on, the progenitors of core-collapse SNe.

  9. Interface phonon effect on optical spectra of quantum nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Maslov, Alexander Yu., E-mail: maslov.ton@mail.ioffe.r [Ioffe Physical Technical Institute, Polytechnicheskaya st., 26, 194021 Saint Petersburg (Russian Federation); Proshina, Olga V.; Rusina, Anastasia N. [Ioffe Physical Technical Institute, Polytechnicheskaya st., 26, 194021 Saint Petersburg (Russian Federation)

    2009-12-15

    This paper deals with theory of large radius polaron effect in quantum wells, wires and dots. The interaction of charge particles and excitons with both bulk and interface optical phonons is taken into consideration. The analytical expression for polaron binding energy is obtained for different types of nanostructures. It is shown that the contribution of interface phonons to the polaron binding energy may exceed the bulk phonon part. The manifestation of polaron effects in optical spectra of quantum nanostructures is discussed.

  10. Demonstrations of Optical Spectra with a Video Camera

    Science.gov (United States)

    Kraftmakher, Yaakov

    2012-01-01

    The use of a video camera may markedly improve demonstrations of optical spectra. First, the output electrical signal from the camera, which provides full information about a picture to be transmitted, can be used for observing the radiant power spectrum on the screen of a common oscilloscope. Second, increasing the magnification by the camera…

  11. Mirror symmetry and vibrational structure in optical spectra of chlorophyll a.

    Science.gov (United States)

    Rätsep, Margus; Linnanto, Juha; Freiberg, Arvi

    2009-05-21

    The absorption and fluorescence emission spectra of chlorophyll a in different organic solvents where the central Mg atom is either penta- or hexacoordinated have been studied using conventional and selective spectroscopy methods at ambient and cryogenic temperatures. A breakdown of the basic model mirror-symmetry rule in relation to the lowest-energy Q(y) transitions was observed due to Franck-Condon and Hertzberg-Teller interactions. Detailed vibrational structure in the ground electronic state, virtually independent of the Mg coordination state, was revealed by hole-burning fluorescence line-narrowing technique. The total Huang-Rhys factor associated with the linear vibronic coupling strength of the solvent collective vibrations and the local chlorophyll a intramolecular vibrations is equal to 0.53+/-0.07 in fluorescence and to 0.39+/-0.05 in absorption. The electron-phonon coupling part was also found to depend on the excitation wavelength within the inhomogeneously broadened absorption origin band, its average value being S(ph) approximately = 0.38. All these numbers qualify for the weak vibronic coupling. A comparison of the conjugate Q(y) absorption and fluorescence emission spectra as well as the temperature dependence of the absorption spectra allowed unambiguous locating of the still controversial Q(x) absorption band position for penta- and hexacoordinated chlorophyll a species. The basic experimental findings have been qualitatively supported by semiempirical quantum chemical calculations.

  12. Optical filters with fractal transmission spectra based on diffractive optics.

    Science.gov (United States)

    Mendoza-Yero, Omel; Mínguez-Vega, Gladys; Fernández-Alonso, Mercedes; Lancis, Jesús; Tajahuerce, Enrique; Climent, Vicent; Monsoriu, Juan A

    2009-03-01

    The duality between the axial irradiance distribution originated by any circularly symmetric diffracting aperture under monochromatic illumination and its diffracted spectral intensity at a fixed on-axis point under broadband illumination is highlighted and experimentally investigated. Two applications are derived from this basic result. On the one hand, we suggest the use of a broadband source and a spectrometer for a single-shot measurement of the axial response of pupil filters. Second, we implement a spectral filter having a transmission spectrum with a fractal structure of frequencies. Experimental results and potential applications in synthetic spectra designs are provided.

  13. Resolving molecular vibronic structure using high-sensitivity two-dimensional electronic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Bizimana, Laurie A.; Brazard, Johanna; Carbery, William P.; Gellen, Tobias; Turner, Daniel B., E-mail: dturner@nyu.edu [Department of Chemistry, New York University, 100 Washington Square East, New York, New York 10003 (United States)

    2015-10-28

    Coherent multidimensional optical spectroscopy is an emerging technique for resolving structure and ultrafast dynamics of molecules, proteins, semiconductors, and other materials. A current challenge is the quality of kinetics that are examined as a function of waiting time. Inspired by noise-suppression methods of transient absorption, here we incorporate shot-by-shot acquisitions and balanced detection into coherent multidimensional optical spectroscopy. We demonstrate that implementing noise-suppression methods in two-dimensional electronic spectroscopy not only improves the quality of features in individual spectra but also increases the sensitivity to ultrafast time-dependent changes in the spectral features. Measurements on cresyl violet perchlorate are consistent with the vibronic pattern predicted by theoretical models of a highly displaced harmonic oscillator. The noise-suppression methods should benefit research into coherent electronic dynamics, and they can be adapted to multidimensional spectroscopies across the infrared and ultraviolet frequency ranges.

  14. Fluorescence spectra of atomic ensembles in a magneto-optical trap as an optical lattice

    CERN Document Server

    Yoon, Seokchan; Kang, Sungsam; Kim, Wook-Rae; Kim, Jung-Ryul; An, Kyungwon

    2015-01-01

    We present a study on characteristics of a magneto-optical trap (MOT) as an optical lattice. Fluorescence spectra of atoms trapped in a MOT with a passively phase-stabilized beam configuration have been measured by means of the photon-counting heterodyne spectroscopy. We observe a narrow Rayleigh peak and well-resolved Raman sidebands in the fluorescence spectra which clearly show that the MOT itself behaves as a three-dimensional optical lattice. Optical-lattice-like properties of the phase-stabilized MOT such as vibrational frequencies and lineshapes of Rayleigh peak and Raman sidebands are investigated systematically for various trap conditions.

  15. Optical transmission spectra in quasiperiodic multilayered photonic structure

    Energy Technology Data Exchange (ETDEWEB)

    Medeiros, F F de [Departamento de Fisica, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil); Albuquerque, E L [Departamento de Fisica, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil); Vasconcelos, M S [Departamento de Ciencias Exatas, Centro Federal de Educacao Tecnologica do Maranhao, 65025-001 Sao LuIs-MA (Brazil)

    2006-10-10

    Optical transmission spectra in quasiperiodic multilayered photonic structures, composed of both positive (SiO{sub 2}) and negative refractive index materials, are calculated by using a theoretical model based on the transfer matrix approach for normal incidence geometry. The quasiperiodic structures are substitutional sequences, characterized by the nature of their Fourier spectrum, which can be dense pure point (e.g. Fibonacci sequence) or singular continuous (e.g. Thue-Morse and double-period sequences). The transmission spectra for the case where both refractive indices can be approximated by a different constant show a unique mirror symmetrical profile, with no counterpart for the positive refractive index case, as well as a striking self-similar behaviour related to the Fibonacci sequence. For a more realistic frequency-dependent refractive index, the transmission spectra are characterized by a rich transmission profile of Bragg peaks with no more self-similarity or mirror symmetry.

  16. Optical transmission spectra in quasiperiodic multilayered photonic structure

    Science.gov (United States)

    de Medeiros, F. F.; Albuquerque, E. L.; Vasconcelos, M. S.

    2006-10-01

    Optical transmission spectra in quasiperiodic multilayered photonic structures, composed of both positive (SiO2) and negative refractive index materials, are calculated by using a theoretical model based on the transfer matrix approach for normal incidence geometry. The quasiperiodic structures are substitutional sequences, characterized by the nature of their Fourier spectrum, which can be dense pure point (e.g. Fibonacci sequence) or singular continuous (e.g. Thue-Morse and double-period sequences). The transmission spectra for the case where both refractive indices can be approximated by a different constant show a unique mirror symmetrical profile, with no counterpart for the positive refractive index case, as well as a striking self-similar behaviour related to the Fibonacci sequence. For a more realistic frequency-dependent refractive index, the transmission spectra are characterized by a rich transmission profile of Bragg peaks with no more self-similarity or mirror symmetry.

  17. Optical spectra of UX Ari with BOOTES-2

    Science.gov (United States)

    Caballero-Garcia, M. D.; Castro-Tirado, A.; Jelinek, M.

    2014-07-01

    Following the detection and subsequent monitoring of the new outburst from the RS CVn UX Ari by SWIFT and MAXI (ATEL#5907, #6315 , #6319 ), the 0.6m TELMA robotic telescope at the BOOTES-2 astronomical station Malaga (Spain), obtained optical 4000-9000 A spectra starting at 2014-07-19, 01:32:24.382 UT and ending at 04:25:55.652 UT.

  18. Optical Spectra of Hemoglobin Taken from Alcohol Dependent Humans

    OpenAIRE

    Dudok K.; Dudok T.; Vlokh I.; Vlokh R.

    2005-01-01

    Optical spectra of CNMetHb and CNMetHb-Coomassi G-250, taken from the blood of humans with alcohol dependence, are studied in the spectral range of 450–750nm. The shifts in the spectral absorption maxima of CNMetHb-Coomassi G-250 complexes are observed for the diseased persons with alcohol dependence. The obtained results show that the hemoglobin structure of alcohol dependent humans is changed.

  19. Quantitative photoacoustic microscopy of optical absorption coefficients from acoustic spectra in the optical diffusive regime.

    Science.gov (United States)

    Guo, Zijian; Favazza, Christopher; Garcia-Uribe, Alejandro; Wang, Lihong V

    2012-06-01

    Photoacoustic (PA) microscopy (PAM) can image optical absorption contrast with ultrasonic spatial resolution in the optical diffusive regime. Conventionally, accurate quantification in PAM requires knowledge of the optical fluence attenuation, acoustic pressure attenuation, and detection bandwidth. We circumvent this requirement by quantifying the optical absorption coefficients from the acoustic spectra of PA signals acquired at multiple optical wavelengths. With the acoustic spectral method, the absorption coefficients of an oxygenated bovine blood phantom at 560, 565, 570, and 575 nm were quantified with errors of acoustic spectral method provides greater quantification accuracy in the optical diffusive regime. The limitations of the acoustic spectral method was also discussed.

  20. Exciton coupling induces vibronic hyperchromism in light-harvesting complexes

    CERN Document Server

    Schulze, Jan; Kühn, Oliver; Pullerits, Tõnu

    2013-01-01

    The recently suggested possibility that weak vibronic transitions can be excitonically enhanced in light-harvesting complexes is studied in detail. A vibronic exciton dimer model which includes ground state vibrations is investigated using multi-configuration time-dependent Hartree method with a parameter set typical to photosynthetic light-harvesting complexes. Absorption spectra are discussed in dependence on the Coulomb coupling, the detuning of site energies, and the number of vibrational mode. Calculations of the fluorescence spectra show that the spectral densities obtained from the low temperature fluorescence line narrowing measurements of light-harvesting systems need to be corrected for the exciton effects. For the J-aggregate configuration, as in most of the light-harvesting complexes, the true spectral density has larger amplitude than what is obtained from the measurement.

  1. Transitional Description of Diatomic Molecules in U(4) Vibron Model

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xin; PAN Feng

    2004-01-01

    U(3)-O(4) transitional description of diatomic molecules in the U(4) vibron model is studied by using the algebraic Bethe ansatz, in which the O(4) limit is a special case of the theory. Vibrational band-heads of some typical diatornic molecules are fitted by both transitional theory and the O(4) limit within the same framework. The results show that there are evident deviations from the O(4) limit in description of vibrational spectra of some diatomic molecules.

  2. HIGH RESOLUTION OPTICAL AND NIR SPECTRA OF HBC 722

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jeong-Eun; Park, Sunkyung [School of Space Research, Kyung Hee University, 1732 Deogyeong-daero, Giheung-gu, Yongin-si, Gyeonggi-do 446-701 (Korea, Republic of); Green, Joel D.; Cochran, William D. [Department of Astronomy, University of Texas at Austin, TX (United States); Kang, Wonseok; Lee, Sang-Gak [National Youth Space Center, 200 Deokheungyangjjok-gil, Dongil-myeon, Goheung-gun, Jeollanam-do 548-951 (Korea, Republic of); Sung, Hyun-Il, E-mail: jeongeun.lee@khu.ac.kr, E-mail: sunkyung@khu.ac.kr, E-mail: joel@astro.as.utexas.edu, E-mail: wdc@astro.as.utexas.edu, E-mail: wskang@kywa.or.kr, E-mail: sanggak@kywa.or.kr, E-mail: hisung@kasi.re.kr [Korea Astronomy and Space Science Institute, 776 Daedeok-daero, Yuseong-gu, Daejeon 305-348 (Korea, Republic of)

    2015-07-01

    We present the results of high resolution (R ≥ 30,000) optical and near-IR spectroscopic monitoring observations of HBC 722, a recent FU Orionis object that underwent an accretion burst in 2010. We observed HBC 722 in the optical/near-IR with the Bohyunsan Optical Echelle Spectrograph, Hobby–Eberly Telescope-HRS, and Immersion Grating Infrared Spectrograph, at various points in the outburst. We found atomic lines with strongly blueshifted absorption features or P Cygni profiles, both evidence of a wind driven by the accretion. Some lines show a broad double-peaked absorption feature, evidence of disk rotation. However, the wind-driven and disk-driven spectroscopic features are anti-correlated in time; the disk features became strong as the wind features disappeared. This anti-correlation might indicate that the rebuilding of the inner disk was interrupted by the wind pressure during the first 2 years. The half-width at half-depth of the double-peaked profiles decreases with wavelength, indicative of the Keplerian rotation; the optical spectra with the disk feature are fitted by a G5 template stellar spectrum convolved with a rotation velocity of 70 km s{sup −1} while the near-IR disk features are fitted by a K5 template stellar spectrum convolved with a rotation velocity of 50 km s{sup −1}. Therefore, the optical and near-IR spectra seem to trace the disk at 39 and 76 R{sub ⊙}, respectively. We fit a power-law temperature distribution in the disk, finding an index of 0.8, comparable to optically thick accretion disk models.

  3. Theoretical studies on spin-vibronic spectra of CH3S (X2E)%CH3S((X)2E)中电子-振动-自旋耦合能级的理论计算

    Institute of Scientific and Technical Information of China (English)

    张士扬; 莫宇翔

    2011-01-01

    基于透热模型,独立开发一套完整的程序包,结合采用量子化学从头计算法研究了CH3S((X)2E)自由基中电子-振动-自旋轨道相互作用.透热势能面通过CASPT2/cc-pVTZ方法计算获得.通过对比前人计算结果,根据程序包计算得到的电子-振动-自旋能级较以往的报道符合得较好,并能很容易扩展到更大的分子体系.%We independently develop a complete software package based on diabatic model. We present an ab initio study of the spin-vibronic couplings in CH3S (X2E) using the program. The diabatic potential energy curves were calculated at the level of CASPT2/cc-pvtz. The calculated spin-vibronic energy levels are compared with the former calculated data, which indicates that the present calculation has the same accuracy as the previously reported one and can be easily applied to deal with larger molecules.

  4. Infrared Spectra and Optical Constants of Elusive Amorphous Methane

    Science.gov (United States)

    Gerakines, Perry A.; Hudson, Reggie L.

    2015-01-01

    New and accurate laboratory results are reported for amorphous methane (CH4) ice near 10 K for the study of the interstellar medium (ISM) and the outer Solar System. Near- and mid-infrared (IR) data, including spectra, band strengths, absorption coefficients, and optical constants, are presented for the first time for this seldom-studied amorphous solid. The apparent IR band strength near 1300 cm(exp -1) (7.69 micrometer) for amorphous CH4 is found to be about 33% higher than the value long used by IR astronomers to convert spectral observations of interstellar CH4 into CH4 abundances. Although CH4 is most likely to be found in an amorphous phase in the ISM, a comparison of results from various laboratory groups shows that the earlier CH4 band strength at 1300 cm(exp -1) (7.69 micrometer) was derived from IR spectra of ices that were either partially or entirely crystalline CH4 Applications of the new amorphous-CH4 results are discussed, and all optical constants are made available in electronic form.

  5. High Resolution Optical and NIR Spectra of HBC 722

    CERN Document Server

    Lee, Jeong-Eun; Green, Joel D; Cochran, William D; Kang, Wonseok; Lee, Sang-Gak; Sung, Hyun-Il

    2015-01-01

    We present the results of high resolution (R$\\ge$30,000) optical and near-IR spectroscopic monitoring observations of HBC 722, a recent FU Orionis object that underwent an accretion burst in 2010. We observed HBC 722 in optical/near-IR with the BOES, HET-HRS, and IGRINS spectrographs, at various points in the outburst. We found atomic lines with strongly blueshifted absorption features or P Cygni profiles, both evidence of a wind driven by the accretion. Some lines show a broad double-peaked absorption feature, evidence of disk rotation. However, the wind-driven and disk-driven spectroscopic features are anti-correlated in time; the disk features became strong as the wind features disappeared. This anti-correlation might indicate that the rebuilding of the inner disk was interrupted by the wind pressure during the first two years. The Half-Width at Half-Depth (HWHD) of the double-peaked profiles decreases with wavelength, indicative of the Keplerian rotation; the optical spectra with the disk feature are fitt...

  6. Optical spectra and lattice dynamics of molecular crystals

    CERN Document Server

    Zhizhin, GN

    1995-01-01

    The current volume is a single topic volume on the optical spectra and lattice dynamics of molecular crystals. The book is divided into two parts. Part I covers both the theoretical and experimental investigations of organic crystals. Part II deals with the investigation of the structure, phase transitions and reorientational motion of molecules in organic crystals. In addition appendices are given which provide the parameters for the calculation of the lattice dynamics of molecular crystals, procedures for the calculation of frequency eigenvectors of utilizing computers, and the frequencies and eigenvectors of lattice modes for several organic crystals. Quite a large amount of Russian literature is cited, some of which has previously not been available to scientists in the West.

  7. UV optical absorption spectra analysis of beryl crystals from Brazil

    Energy Technology Data Exchange (ETDEWEB)

    Isotani, Sadao, E-mail: sisotani@if.usp.b [Instituto de Fisica da Universidade de Sao Paulo, Cidade Universitaria, Sao Paulo (Brazil); Regina Blak, Ana; Watanabe, Shigueo [Instituto de Fisica da Universidade de Sao Paulo, Cidade Universitaria, Sao Paulo (Brazil)

    2010-03-15

    The spectral decomposition analysis was applied to the optical absorption spectra of green and colorless beryl crystals from the Brazilian Eastern Pegmatitic province in the natural state, submitted to heat treatment and irradiated with UV light. The attributions of the lines were made taking into account highly accurate quantum mechanical calculations. The deconvolution of the green beryl spectra revealed four lines, two of them around 12,000 cm{sup -1} (1.5 eV) and two of them around 34,000 cm{sup -1} (4.2 eV) attributed to Fe{sup 2+} and Fe{sup 3+}, respectively. The deconvolution of the colorless beryl spectra without any treatment, after heating and for the same heat treatment followed by UV light irradiation revealed five lines. The analysis of ratio relations showed that the lines at 36,400 cm{sup -1} (4.5 eV) and 41,400 cm{sup -1} (5.1 eV) belongs to a single defect attributed to a silicon dangling bond defect (=Si:). Discussions and comparison with reported defects in quartz have supported the allocation of the lines at 61,000 cm{sup -1} (7.6 eV) and 43,800 cm{sup -1} (5.4 eV) to diamagnetic oxygen vacancy defect (ident toSi-Siident to) and unrelaxed (ident toSi...Siident to) defect, respectively. Finally, the line at 39,100 cm{sup -1} (4.8 eV), quite polarized along the c-axis, was attributed to a (Fe{sup 2+}OH{sup -}) defect in the structural channels.

  8. Mid-infrared spectra of optically selected type 2 quasars

    CERN Document Server

    Zakamska, Nadia L; Strauss, Michael A; Krolik, Julian H

    2008-01-01

    Type 2 quasars are luminous Active Galactic Nuclei whose central engines are seen through large amounts of gas and dust. We present Spitzer spectra of twelve type 2 quasars selected on the basis of their optical emission line properties. Within this sample, we find a surprising diversity of spectra, from those that are featureless to those showing strong PAH emission, deep silicate absorption at 10 micron, hydrocarbon absorption, high-ionization emission lines and H_2 rotational emission lines. About half of the objects in the sample are likely Compton-thick, including the two with the deepest Si absorption. The median star-formation luminosity of the objects in our sample measured from the strength of the PAH features is 5x10^11 L_sun, much higher than for field galaxies or for any other AGN sample, but similar to other samples of type 2 quasars. This suggests an evolutionary link between obscured quasars and peak star formation activity in the host galaxy. Despite the high level of star formation, the bolom...

  9. The vibron dressing in α-helicoidal macromolecular chains

    Institute of Scientific and Technical Information of China (English)

    D.(C)evizovi(c); S.Galovi(c); A.Reshetnyak; Z.Ivi(c)

    2013-01-01

    We present a study of the physical properties of the vibrational excitation in α-helicoidal macromolecular chains,caused by the interaction with acoustical and optical phonon modes.The influence of the temperature and the basic system parameters on the vibron dressing have been analyzed by employing the simple mean-field approach based on the variational extension of the Lang-Firsov unitary transformation.The applied approach predicts a region in system parameter space where one has an abrupt transition from a partially dressed (light and mobile) to a fully dressed (immobile) vibron state.We found that the boundary of this region depends on system temperature and the type of bond among structural elements in the macromolecular chain.

  10. Vibronic Spectroscopy of a Structural Isomer of Quinoline: -

    Science.gov (United States)

    Mehta-Hurt, Deepali N.; Korn, Joseph A.; Zwier, Timothy S.

    2013-06-01

    This talk will present results of a gas phase, jet-cooled vibronic spectroscopy study of (Z)-phenylvinylnitrile ((Z)-C_6H_5-CH=CH-C=N, (Z)-PVN). With a substituent locked into a cis conformation with respect to the aromatic ring, (Z)-PVN is postulated to be a molecule with an ideal functionality to isomerize to quinoline upon photoexcitation. As such, (Z)-PVN is particularly relevant to Titan's nitrile-containing atmosphere, where much of the chemistry is photochemically driven. As a first step towards such photochemical studies, a fluorescence excitation spectrum of a mixture of (E)- and (Z)-PVN was collected spanning the range 33,300-35,580 cm^{-1} (300.0-281.0 nm). Previous investigations in the Zwier group pertaining to the vibronic spectroscopy of (E)-PVN allowed for the identification of peaks in the (E)- and (Z)-PVN composite spectrum that were solely due to (Z)-PVN, and the S_0-S_1 origin of (Z)-PVN was identified as a dominant band that occurs at 33,706 cm^{-1}. For additional confirmation, ultraviolet depletion spectroscopy (UVD) was used to obtain an isomer specific spectrum of (Z)-PVN as well as search for non-radiative transitions. Dispersed fluorescence spectra that characterize the vibronic activity have also been acquired. A comparison between the vibronic spectroscopy of (Z)-PVN with both (E)-PVN and (Z)-phenylvinylacetylene ((Z)-PVA), the hydrocarbon analog of (Z)-PVN, will be made in this talk.

  11. Optical Absorption Spectra of Hydrous Wadsleyite to 32 GPa

    Science.gov (United States)

    Thomas, S.; Goncharov, A. F.; Jacobsen, S. D.; Bina, C. R.; Frost, D. J.

    2009-05-01

    Optical absorption spectra of high-pressure minerals can be used as indirect tools to calculate radiative conductivity of the Earth's interior [e.g., 1]. Recent high-pressure studies show that e.g. ringwoodite, γ-(Mg,Fe)2SiO4, does not become opaque in the near infrared and visible region, as previously assumed, but remains transparent to 21.5 GPa [2]. Therefore, it has been concluded that radiative heat transfer does not necessarily become blocked at high pressures of the mantle and ferromagnesian minerals actually could contribute to the heat flow in the Earth's interior [2]. In this study we use gem-quality single-crystals of hydrous Fe-bearing wadsleyite, β-(Mg,Fe)2SiO4, that were synthesized at 18 GPa and 1400 °C in a multianvil apparatus. Crystals were analyzed by Mössbauer and Raman spectroscopy, electron microprobe analysis and single-crystal X-ray diffraction. For absorption measurements a double-polished 50 μm sized single-crystal of wadsleyite was loaded in a diamond-anvil cell with neon as pressure medium. Optical absorption spectra were recorded at ambient conditions as well as up to 32 GPa from 400 to 50000 cm-1. At ambient pressure the absorption spectrum reveals two broad bands at - 10000 cm-1 and -15000 cm-1, and an absorption edge in the visible-ultraviolet range. With increasing pressure the absorption spectrum changes, both bands continuously shift to higher frequencies as has been observed for ringwoodite [2], but is contrary to earlier presumptions for wadsleyite [3]. Here, we will discuss band assignment along with the influence of iron, compare our results to previous absorption studies of mantle materials [2], and analyze possible implications for radiative conductivity of the transition zone. References: [1] Goncharov et al. (2008), McGraw Yearbook Sci. Tech., 242-245. [2] Keppler & Smyth (2005), Am. Mineral., 90 1209-1212. [3] Ross (1997), Phys. Chem. Earth, 22 113-118.

  12. Optical-optical double-resonant multiphoton ionization spectra of Rydberg states of nitrogen dioxide

    Institute of Scientific and Technical Information of China (English)

    Zhang Gui-Yin; Zhang Lian-Shui; Sun Bo; Han Xiao-Feng; Yu Wei

    2005-01-01

    The optical-optical double-resonant multiphoton ionization(OODR-MPI) technique has been applied to the study of the Rydberg states of nitrogen dioxide. The results show that ,althougy the OODR-MPI spectra of NO2 are composed of regular progression bands at different pump laser intensities, their ionization pathways are different.The NO2 mollecule is ionized through the (3+1+1)double-resonant process as the pump laser intensity is in a high value, or else it is through the (1+2+1)rpocess.The final resonant states in the two ionizing processes have been attributed to different Rydberg states.

  13. The optical spectra of X-shaped radio galaxies

    CERN Document Server

    Landt, Hermine; Healey, Stephen E

    2010-01-01

    X-shaped radio galaxies are defined by their peculiar large-scale radio morphology. In addition to the classical double-lobed structure they have a pair of low-luminosity wings that straddles the nucleus at almost right angles to the active lobes, thus giving the impression of an 'X'. In this paper we study for the first time the optical spectral properties of this object class using a large sample (~50 sources). We find that the X-shaped radio population is composed roughly equally of sources with weak and strong emission line spectra, which makes them, in combination with the well-known fact that they preferentially have radio powers intermediate between those of Fanaroff-Riley type I (FR I) and type II (FR II) radio galaxies, the archetypal transition population. We do not find evidence in support of the proposition that the X-shape is the result of a recent merger: X-shaped radio sources do not have unusually broad emission lines, their nuclear environments are in general not dusty, and their host galaxie...

  14. Optical Spectra and Color Nature of Lithium Amphiboles

    Directory of Open Access Journals (Sweden)

    S.I. Konovalenko

    2016-03-01

    Full Text Available Optical absorption spectra of two lithium amphiboles of the pedrisite group from rare-metal peg-matites of the Sangilen rare-metal province in the southeastern part of Tyva have been studied. One of them – a limit magnesian fluoro-sodium pedrisite of yellow-green color – was taken from the rocks hosting pegmatites, and another one – fluoro-sodium ferro-pedrisite of violet-blue color – was taken from pegmatites as such. It has been demonstrated that the color of the yellow-green mineral is associated with absorption bands of Cr3+ ions in the octahedral coordination. Absorption bands of Cr3+ ions in the spectrum of fluoro-sodium pedrisite are formed by a transmission window in the yellow-green region of the spectrum. Therefore, the color of this sample is yellow-green. The color of violet-blue pedrisite is de-fined by intensive absorption bands of charge transfer Fe2+ → Fe3+ 550, 680 nm. Very strong absorption bands of 550 and 680 nm are formed by a transmission window in the violet-blue region of the spectrum. Thus, the color of ferro-pedrisite is violet-blue.

  15. Optical spectra of lactoperoxidase as a function of solvent.

    Science.gov (United States)

    Zelent, B; Yano, T; Ohlsson, P-I; Smith, M L; Paul, J; Vanderkooi, J M

    2005-12-01

    The iron of lactoperoxidase is predominantly high-spin at ambient temperature. Optical spectra of lactoperoxidase indicate that the iron changes from high-spin to low-spin in the temperature range from room temperature to 20 K. The transformation is independent of whether the enzyme is in glycerol/water or solid sugar glass. Addition of the inhibitor benzohydroxamic acid increases the amount of the low-spin form, and again the transformation is independent of whether the protein is in an aqueous solution or a nearly anhydrous sugar. In contrast to lactoperoxidase, horseradish peroxidase remains high-spin over the temperature excursion in both solvents and with addition of benzohydroxamic acid. We conclude that details of the heme pocket of lactoperoxidase allow ligation changes with temperature that are dependent upon the apoprotein but independent of solvent fluctuations. At low pH, lactoperoxidase shows a solvent-dependent transition; the high-spin form is predominant in anhydrous sugar glass, but in the presence of water, the low-spin form is also present in abundance. The active site of lactoperoxidase is not as tightly constrained at low pH as at neutrality, though the enzyme is active over a wide pH range.

  16. Optical spectra of the silicon-terminated carbon chain radicals SiC{sub n}H (n = 3,4,5)

    Energy Technology Data Exchange (ETDEWEB)

    Kokkin, D. L.; Reilly, N. J.; McCarthy, M. C., E-mail: mccarthy@cfa.harvard.edu [Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts 02138 (United States); School of Engineering and Applied Sciences, Harvard University, 29 Oxford St., Cambridge, Massachusetts 02138 (United States); Fortenberry, R. C.; Crawford, T. D. [Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States)

    2014-07-28

    The gas-phase optical spectra of three silicon-terminated carbon chain radicals, SiC{sub n}H (n = 3 − 5), formed in a jet-cooled discharge of silane and acetylene, have been investigated by resonant two-color two-photon ionization and laser-induced fluorescence/dispersed fluorescence. Analysis of the spectra was facilitated by calculations performed using equation-of-motion coupled cluster methods. For SiC{sub 3}H and SiC{sub 5}H, the observed transitions are well-described as excitations from a {sup 2}Π ground state to a {sup 2}Σ state, in which vibronic coupling, likely involving a higher-lying Π state with a very large predicted f-value (close to unity), is persistent. The lowest {sup 2}Σ states of both species are characterized by a rare silicon triple bond, which was identified previously [T. C. Smith, H. Y. Li, D. J. Clouthier, C. T. Kingston, and A. J. Merer, J. Chem. Phys. 112, 3662 (2000)] in the lowest {sup 2}Σ state of SiCH. Although a strong Π − Π transition is predicted for SiC{sub 4}H, the observed spectrum near 505 nm more likely corresponds to excitation to a relatively dark Σ state which is vibronically coupled to a nearby Π state. In contrast to the chains with an odd number of carbon atoms, which exhibit relatively sharp spectral features and lifetimes in the 10–100 ns range, SiC{sub 4}H shows intrinsically broadened spectral features consistent with a ∼100 fs lifetime, and a subsequent long-lived decay (>50 μs) which we ascribe to mixing with a nearby quartet state arising from the same electronic configuration. The spin-orbit coupling constants for both SiC{sub 3}H and SiC{sub 5}H radicals were determined to be approximately 64 cm{sup −1}, similar to that of SiCH (69.8 cm{sup −1}), suggesting that the unpaired electron in these species is localized on the silicon atom. Motivated by the new optical work, the rotational spectrum of linear SiC{sub 3}H was detected by cavity Fourier-transform microwave spectroscopy in

  17. Rendering Optical Effects Based on Spectra Representation in Complex Scenes

    OpenAIRE

    Dong, Weiming

    2006-01-01

    http://www.springerlink.com/; Rendering the structural color of natural objects or modern industrial products in the 3D environment is not possible with RGB-based graphics platforms and software and very time consuming, even with the most efficient spectra representation based methods previously proposed. Our framework allows computing full spectra light object interactions only when it is needed, i.e. for the part of the scene that requires simulating special spectra sensitive phenomena. Ach...

  18. Verification of the vibronic origin of long-lived coherence in an artificial molecular light harvester

    CERN Document Server

    Lim, James; Caycedo-Soler, Felipe; Lincoln, Craig N; Prior, Javier; von Berlepsch, Hans; Huelga, Susana F; Plenio, Martin B; Zigmantas, Donatas; Hauer, Jürgen

    2015-01-01

    Is quantum coherence responsible for the surprisingly high efficiency of natural light harvesters? If so, how do such systems avoid the loss of coherence due to interaction with their warm, wet and noisy environments? The answer to these important questions rests in the beneficial interplay between electronic and vibrational degrees of freedom. Here we report experimental and theoretical verification of coherent exciton-vibrational (vibronic) coupling as the origin of long-lasting coherence in an artificial light harvester, a molecular J-aggregate. In this macroscopically aligned tubular system, polarization controlled 2D spectroscopy delivers an uncongested and specific optical response. This clarity of signal provided the opportunity to unambiguously assign the origin of the observed long-lived coherences to vibronic coupling and rule out other explanations based upon correlated fluctuations. The discussed vibronic coupling is functionally relevant, as it describes interaction between vibrations and electro...

  19. The Physics of Thin Film Optical Spectra An Introduction

    CERN Document Server

    Stenzel, Olaf

    2005-01-01

    The book is intended to bridge the gap between fundamental physics courses (such as optics, electrodynamics, quantum mechanics and solid state physics) and highly specialized literature on the spectroscopy, design, and application of optical thin film coatings. Basic knowledge from the above-mentioned courses is therefore presumed. Starting from fundamental physics, the book enables the reader derive the theory of optical coatings and to apply it to practically important spectroscopic problems. Both classical and semiclassical approaches are included. Examples describe the full range of classical optical coatings in various spectral regions as well as highly specialized new topics such as rugate filters and resonant grating waveguide structures.

  20. Optical calculations and in-situ measurement of transmittance spectra of contaminant thin films

    Science.gov (United States)

    Shimazaki, Kazunori; Miyazaki, Eiji; Kimoto, Yugo

    2016-09-01

    Molecular contaminants outgassed from organic materials used for the spacecraft degrade the performance of optical surfaces of spacecraft. The influence of contaminants outgassed from epoxy resin on the spectral transmittance of the quartz substrate was investigated with an in-situ measurement system. The system can deposit the contaminants on temperature-controlled quartz substrates and the transmittance spectra were measured immediately after deposition in vacuum ambient. We tried to obtain the optical constants of the contaminant using transmittance spectrum and simple optical models for optical calculations. The optical constants were described with a harmonic oscillator model and the effective medium approximation model. This paper reports the in-situ measurement results of transmittance spectra of the epoxy-resin-induced contaminants. In addition, the result of optical calculations using the obtained optical constants were compared to the measurement results.

  1. Optical Spectra of the High Voltage Erosive Water Discharge

    CERN Document Server

    Pirozerski, A L

    2008-01-01

    In the present paper kinetics of emission spectra of the high voltage erosive water discharge at near ultraviolet and visible spectral ranges has been investigated. Obtained results show a similarity of physical properties of this discharge (and of corresponding plasmoids) to that of some other types of erosional discharges which also result in the formation of dust-gas fireballs.

  2. Investigating the Fabrication Imperfections of Plasmonic Nanohole Arrays and Its Effect on the Optical Transmission Spectra

    Directory of Open Access Journals (Sweden)

    Amr M. Mahros

    2015-01-01

    Full Text Available We investigate the extraordinary optical transmission spectra of thin gold films perforated with imperfect nanohole arrays using the finite difference time domain (FDTD method. Exponential shapes for the nanohole sidewalls are used. To the best of our knowledge, such investigation of transmission spectra of imperfect nanohole arrays has not previously been demonstrated. It was found that the asymmetry between the two openings of the circular nanoholes or bending to their sidewalls strongly modifies both the intensity and resonance positions of the transmission spectra. Furthermore, the results of this study assist in explaining the technicality of extraordinary optical transmission phenomenon and why some experimental results on transmission differ from those expected.

  3. The physics of thin film optical spectra an introduction

    CERN Document Server

    Stenzel, Olaf

    2016-01-01

    The book bridges the gap between fundamental physics courses (such as optics, electrodynamics, quantum mechanics and solid state physics) and highly specialized literature on the spectroscopy, design, and application of optical thin film coatings. Basic knowledge from the above-mentioned courses is therefore presumed. Starting from fundamental physics, the book enables the reader derive the theory of optical coatings and to apply it to practically important spectroscopic problems. Both classical and semiclassical approaches are included. Examples describe the full range of classical optical coatings in various spectral regions as well as highly specialized new topics such as rugate filters and resonant grating waveguide structures.The second edition has been updated and extended with respect to probing matter in different spectral regions, homogenous and inhomogeneous line broadening mechanisms and the Fresnel formula for the effect of planar interfaces.

  4. The optical spectra of the brightest mid-IR-selected galaxies

    NARCIS (Netherlands)

    Caputi, K. I.

    2007-01-01

    We present here sore of the first results we have obtained oil the study of the optical spectra, of Spitzer/MIPS 24 mu m selected galaxies in the COSMOS field. This is part of a, series of studies we are conducting to analyse the optical spectral properties of mid-infrared (mid-IR) galaxies with dif

  5. STELLAR POPULATIONS IN MEDIUM REDSHIFT CLUSTERS .2. OPTICAL-INFRARED PHOTOMETRY AND SPECTRA

    NARCIS (Netherlands)

    PICKLES, AJ; VANDERKRUIT, PC

    1991-01-01

    We present optical and infrared photometry (BV RI, J H K) and spectra of galaxies in 6 medium redshift clusters covering the redshift range 0.19 less-than-or-equal-to z less-than-or-equal-to 0.4. The array photometry is used to note the radial distribution of the cluster galaxies with optical and in

  6. A study of aliphatic amino acids using simulated vibrational circular dichroism and Raman optical activity spectra

    CERN Document Server

    Ganesan, Aravindhan; Wang, Feng

    2013-01-01

    Vibrational optical activity (VOA) spectra, such as vibrational circular dichroism (VCD) and Raman optical activity (ROA) spectra, of aliphatic amino acids are simulated using density functional theory (DFT) methods in both gas phase (neutral form) and solution (zwitterionic form), together with their respective infrared (IR) and Raman spectra of the amino acids. The DFT models, which are validated by excellent agreements with the available experimental Raman and ROA spectra of alanine in solution, are employed to study other aliphatic amino acids. The inferred (IR) intensive region (below 2000 cm-1) reveals the signature of alkyl side chains, whereas the Raman intensive region (above 3000 cm-1) contains the information of the functional groups in the amino acids. Furthermore, the chiral carbons of the amino acids (except for glycine) dominate the VCD and ROA spectra in the gas phase, but the methyl group vibrations produce stronger VCD and ROA signals in solution. The C-H related asymmetric vibrations domina...

  7. Comparison of optical and electron spectra in an infra-red free electron laser

    Energy Technology Data Exchange (ETDEWEB)

    MacLeod, A.M.; Gillespie, W.A.; Martin, P.F. [Univ. of Abertay, Dundee (United Kingdom)] [and others

    1995-12-31

    Time-resolved electron and optical spectra recently acquired at the FELIX facility are presented, showing the evolution of the respective macropulses. A comparison is made between the optical power output during the macropulse and the measured power extracted from the electron beam using a simple model of the cavity losses. Data are available for a wide range of operating conditions: the wavelength range is from 9 {mu}m to 28 {mu}m and detuning are between 1/4{lambda} and 2{lambda}. The effect of rapid electron beam energy changes on the optical and electron spectra will also be discussed.

  8. Supercontinuum Spectra generation in the single-mode optical fibre with Concave dispersion profile

    Institute of Scientific and Technical Information of China (English)

    Xu Wen-Cheng; Gao Jie-Li; Liang Zhan-Qiang; Chen Qiao-Hong; Liu Song-Hao

    2006-01-01

    In this paper,a new method is proposed to generate broad supercontinuum (SC) spectra in the single-mode optical fibre with concave dispersion profile.We numerically simulate pulse evolutions and discuss physics mechanism in detail for SC spectrum generation in the optical fibre with concave dispersion profile.Furthermore,general criteria are presented for specifying the shape of SC spectrum by introducing normalized parameters,which are related to the fibres and the initial pump pulses.The results show that the flat and broad SC spectra are indeed generated in our proposed optical fibre.

  9. Determination of Optical Constants of Polystyrene Films from IR Reflection-Absorption Spectra

    Directory of Open Access Journals (Sweden)

    Simion Jitian

    2010-09-01

    Full Text Available Determination of The transmittance values measured in IR reflectionabsorption (RA spectra were used to determine the optical constants of dielectric films laid on solid substrates. In order to obtain the optical constants of polystyrene films laid on steel we used dispersion analysis. In this case, the optical constants are obtained from IR spectrum recorded at a single incidence angle. The use of dispersion analysis offers the advantage of processing a large volume of data.

  10. Terahertz-Induced Changes of Optical Spectra in GaAs Quantum Wells

    Institute of Scientific and Technical Information of China (English)

    MI Xian-Wu; CAO Jun-Cheng

    2004-01-01

    @@ We have theoretically investigated optical absorption spectra in GaAs quantum well (QW) driven by both a strong terahertz (THz) field and a near-infrared field within the theory of density matrix. In presence of a strong THz field, the optical transitions in the QW subbands are altered by the THz field. The alteration has a direct impact on the optical absorption and results in the Autler-Townes splitting and the sidebands generation, which is in agreement with the experiments.

  11. Reconfigurable Optical Spectra from Perturbations on Elliptical Whispering Gallery Resonances

    Science.gov (United States)

    Mohageg, Makan; Maleki, Lute

    2008-01-01

    Elastic strain, electrical bias, and localized geometric deformations were applied to elliptical whispering-gallery-mode resonators fabricated with lithium niobate. The resultant perturbation of the mode spectrum is highly dependant on the modal indices, resulting in a discretely reconfigurable optical spectrum. Breaking of the spatial degeneracy of the whispering-gallery modes due to perturbation is also observed.

  12. Easy interpretation of optical two-dimensional correlation spectra

    NARCIS (Netherlands)

    Lazonder, K.; Pshenichnikov, M.S.; Wiersma, D.A.

    2006-01-01

    We demonstrate that the value of the underlying frequency-frequency correlation function can be retrieved from a two-dimensional optical correlation spectrum through a simple relationship. The proposed method yields both intuitive clues and a quantitative measure of the dynamics of the system. The t

  13. The Optical Spectra of X-Shaped Radio Galaxies

    Science.gov (United States)

    2010-01-01

    Sky Survey ( SDSS ; Abazajian et al. 2009) but has only narrow emission lines in its spectrum (see Fig. A1), and J0245+1047, whose X- shaped radio...spectroscopically observed by the SDSS (Data Release 5; see Fig. A1). For another seven sources, namely, J0113+0106, J0115−0000, J0245+1047, J1309−0012...of this task to deblend the indi- vidual features. However, this procedure was not necessary in the case of the SDSS spectra, whose spectral resolution

  14. Optical transmission spectra in symmetrical Fibonacci photonic multilayers

    Energy Technology Data Exchange (ETDEWEB)

    Mauriz, P.W.; Vasconcelos, M.S. [Departamento de Ciencias Exatas, Centro Federal de Educacao Tecnologica do Maranhao, 65025-001 Sao Luis-MA (Brazil); Albuquerque, E.L. [Computational Physics for Engineering Materials, IfB, ETH-Zuerich, CH-8093 Zuerich (Switzerland)], E-mail: eudenilson@dfte.ufrn.br

    2009-01-19

    We study the transmission properties of light through the symmetric Fibonacci photonic multilayers, i.e, a binary one-dimensional quasiperiodic structure, made up of both positive (SiO{sub 2}) and negative refractive index materials with a mirror symmetry. These spectra are calculated by using a theoretical model based on the transfer matrix approach for normal incidence geometry, in which many perfect transmission peaks (the transmission coefficients are equal to the unity) are numerically obtained. Besides, the transmission coefficient exhibits a six-cycle self-similar behavior with respect to the generation number of the Fibonacci sequence.

  15. Vibronic structure and coupling of higher excited electronic states in carotenoids

    Science.gov (United States)

    Krawczyk, Stanisław; Luchowski, Rafał

    2013-03-01

    Absorption spectra of all-trans carotenoids (lycopene, violaxanthin, ζ-carotene) at low temperature exhibit peculiar features in the UV range. The transition to the 11Ag+ state ('cis-band') weakens on cooling, indicating that it is induced by thermal deformations of the conjugated chain. The higher energy band has unique vibrational structure indicating the vibronic coupling of nBu with another electronic state. The electroabsorption spectra point to the electric field-induced mixing of the nBu state with the vibrational continuum of a lower-lying excited state (Fano effect). These observations widen the basis for elucidation of the vibronic coupling effects in the lower excited states.

  16. Vibronic Raman Scattering at the Quantum Limit of Plasmons

    Energy Technology Data Exchange (ETDEWEB)

    El-Khoury, Patrick Z.; Hess, Wayne P.

    2014-07-09

    We record sequences of Raman spectra at a plasmonic junction formed by a gold AFM tip in contact with a silver surface coated with 4,4’-dimercaptostilbene (DMS). A 2D correlation analysis of the recorded trajectories reveals that the observable vibrational states can be divided into sub-sets. The first set comprises the totally symmetric vibrations of DMS (ag) that are neither correlated with each other nor to the fluctuating background, which is assigned to the signature of charge transfer plasmons tunneling through DMS. The second set consists of bu vibrations, which are correlated both with each other and with the continuum. Our findings are rationalized on the basis of the charge-transfer theory of Raman scattering, and illustrate how the tunneling plasmons modulate the vibronic coupling term from which the intensities of the bu states are derived.

  17. Optical and terahertz spectra analysis by the maximum entropy method.

    Science.gov (United States)

    Vartiainen, Erik M; Peiponen, Kai-Erik

    2013-06-01

    Phase retrieval is one of the classical problems in various fields of physics including x-ray crystallography, astronomy and spectroscopy. It arises when only an amplitude measurement on electric field can be made while both amplitude and phase of the field are needed for obtaining the desired material properties. In optical and terahertz spectroscopies, in particular, phase retrieval is a one-dimensional problem, which is considered as unsolvable in general. Nevertheless, an approach utilizing the maximum entropy principle has proven to be a feasible tool in various applications of optical, both linear and nonlinear, as well as in terahertz spectroscopies, where the one-dimensional phase retrieval problem arises. In this review, we focus on phase retrieval using the maximum entropy method in various spectroscopic applications. We review the theory behind the method and illustrate through examples why and how the method works, as well as discuss its limitations.

  18. Long-lived coherence in pentafluorobenzene as a probe of ππ* - πσ* vibronic coupling

    Science.gov (United States)

    Hüter, O.; Sala, M.; Neumann, H.; Zhang, S.; Studzinski, H.; Egorova, D.; Temps, F.

    2016-07-01

    The dynamics of pentafluorobenzene after femtosecond laser excitation to the optically bright ππ* first excited electronic state have been investigated by femtosecond time-resolved time-of-flight mass spectrometry and femtosecond time-resolved photoelectron imaging spectroscopy. The observed temporal profiles exhibit a bi-exponential decay behavior with a superimposed, long-lived, large-amplitude oscillation with a frequency of νosc = 78-74 cm-1 and a damping time of τD = 5-2 ps. On the basis of electronic structure and quantum dynamics calculations, the oscillations have been shown to arise due to vibronic coupling between the optically bright ππ* state and the energetically close-lying optically dark πσ* state. The coupling leads to a pronounced double-well character of the lowest excited adiabatic potential energy surface along several out-of-plane modes of b1 symmetry. The optical electronic excitation initiates periodic wavepacket motion along these modes. In the out-of-plane distorted molecular configuration, the excited state acquires substantial πσ* character, thus modulating the ionization probability. The photoelectron spectra and the anisotropy of their angular distribution confirm the periodically changing electronic character. The ionizing probe laser pulse directly maps the coupled electron-nuclear motion into the observed signal oscillations.

  19. Optical spectra of phthalocyanines and related compounds a guide for beginners

    CERN Document Server

    Isago, Hiroaki

    2015-01-01

    This book displays how optical (absorption, emission, and magnetic circular dichroism) spectra of phthalocyanines and related macrocyclic dyes can be varied from their prototypical ones depending on conditions. As these compounds can be involved in colorful chemistry (which might be driven by impurities in solvents), their spectra behave like the sea-god Proteus in their mutability. Therefore, those who have been engaged with phthalocyanines for the first time, including even educated professional researchers and engineers, may have been embarrassed by the deceptive behavior of their compounds and could have, in the worst cases, given up their projects. This book is aimed not merely at reviewing the optical spectra, but also at helping such people, particularly beginners, to figure them out by showing some examples of their prototypical spectra and their variations in several situations. For the purpose of better understanding, the book also provides an introduction to their theoretical backgrounds as graphic...

  20. Evolution of infrared spectra and optical emission spectra in hydrogenated silicon thin films prepared by VHF-PECVD

    Science.gov (United States)

    Hou, Guo-Fu; Geng, Xin-Hua; Zhang, Xiao-Dan; Sun, Jian; Zhang, Jian-Jun; Zhao, Ying

    2011-07-01

    A series of hydrogenated silicon thin films with varying silane concentrations have been deposited by using very high frequency plasma enhanced chemical vapor deposition (VHF-PECVD) method. The deposition process and the silicon thin films are studied by using optical emission spectroscopy (OES) and Fourier transfer infrared (FTIR) spectroscopy, respectively. The results show that when the silane concentration changes from 10% to 1%, the peak frequency of the Si-H stretching mode shifts from 2000 cm-1 to 2100 cm-1, while the peak frequency of the Si—H wagging—rocking mode shifts from 650 cm-1 to 620 cm-1. At the same time the SiH/Hα intensity ratio in the plasma decreases gradually. The evolution of the infrared spectra and the optical emission spectra demonstrates a morphological phase transition from amorphous silicon (a-Si:H) to microcrystalline silicon (μc-Si:H). The structural evolution and the μc-Si:H formation have been analyzed based on the variation of Hα and SiH intensities in the plasma. The role of oxygen impurity during the plasma process and in the silicon films is also discussed in this study.

  1. Optical, mass, and auger spectra from e-bombarded KBr

    Energy Technology Data Exchange (ETDEWEB)

    Arakawa, E.T.; Kamada, M.

    1988-01-01

    We have measured the mass spectrum and optical emission lines of neutral potassium atoms ejected from KBr at T = 300/degree/K and 443/degree/K bombarded by 2-keV electrons. The room-temperature data may be complicated by the nonstoichiometry of the alkali-enriched sample surface and seem difficult to interpret. The high-temperature sample, which maintains the proper stoichiometry, produces data in support of gas-phase excitation of alkali atoms desorbed from the surface. 15 refs., 4 figs.

  2. Exciton States and Linear Optical Spectra of Semiconducting Carbon Nanotubes under Uniaxial Strain

    Institute of Scientific and Technical Information of China (English)

    YU Gui-Li; JIA Yong-Lei

    2009-01-01

    Considering the exciton effect,the linear optical spectra of semiconducting single-walled carbon nanotubes (SWNTs) under uniaxial strain are theoretically studied by using the standard formulae of Orr and Ward [Mol.Phys.20(1971)513].It is found that due to the wrapping effect existing in the semiconducting zigzag tubes,the excitation energies of the linear optical spectra show two different kinds of variations with increasing uniaxial strain,among which one decreases such as tube (11,0),and the other increases firstly and then decreases such as tube (10,0).These variations of the linear optical spectra are consistent with the changes of the exciton binding energies or the (quasi)continuum edge of these SWNTs calculated in our previous work,which can be used as a supplemented tool to detect the deformation degree of an SWNT under uniaxiai strain.

  3. Absolute Determination of Optical Constants by a Direct Physical Modeling of Reflection Electron Energy Loss Spectra

    CERN Document Server

    Xu, H; Toth, J; Tokesi, K; Ding, Z J

    2016-01-01

    We present an absolute extraction method of optical constants of metal from the measured reflection electron energy loss (REELS) spectra by using the recently developed reverse Monte Carlo (RMC) technique. The method is based on a direct physical modeling of electron elastic and electron inelastic scattering near the surface region where the surface excitation becomes important to fully describe the spectrum loss feature intensity in relative to the elastic peak intensity. An optimization procedure of oscillator parameters appeared in the energy loss function (ELF) for describing electron inelastic scattering due to the bulk- and surface-excitations was performed with the simulated annealing method by a successive comparison between the measured and Monte Carlo simulated REELS spectra. The ELF and corresponding optical constants of Fe were obtained from the REELS spectra measured at incident energies of 1000, 2000 and 3000 eV. The validity of the present optical data has been verified with the f- and ps-sum r...

  4. Optical properties of 3d-ions in crystals spectroscopy and crystal field analysis

    CERN Document Server

    Brik, Mikhail

    2013-01-01

    "Optical Properties of 3d-Ions in Crystals: Spectroscopy and Crystal Field Analysis" discusses spectral, vibronic and magnetic properties of 3d-ions in a wide range of crystals, used as active media for solid state lasers and potential candidates for this role. Crystal field calculations (including first-principles calculations of energy levels and absorption spectra) and their comparison with experimental spectra, the Jahn-Teller effect, analysis of vibronic spectra, materials science applications are systematically presented. The book is intended for researchers and graduate students in crystal spectroscopy, materials science and optical applications. Dr. N.M. Avram is an Emeritus Professor at the Physics Department, West University of Timisoara, Romania; Dr. M.G. Brik is a Professor at the Institute of Physics, University of Tartu, Estonia.

  5. [Efficient method of analysis of optical spectra from kinetic studies].

    Science.gov (United States)

    Skvortsov, A N

    2009-01-01

    The application of principal components for the analysis of kinetic data obtained by optical spectroscopy is described. The use of singular value decomposition (SVD) for stable and reproducible generation of principal components, details of realization, advantages and drawbacks of the method are discussed. The described method with minor modifications may be used in a wide variety of UV-spectroscopy applications in molecular biology and biophysics. The developed method was applied to study the reaction of platinum anticancer drug, cisplatin, with DNA and methionine. Use of sensitive UV-spectroscopy allowed to study low platinum concentrations, typical for biological systems. It has been shown, that reactions of cisplatin with DNA and L-methionine generally follow the same pathway both at high and low concentrations.

  6. Hardware authentication using transmission spectra modified optical fiber.

    Energy Technology Data Exchange (ETDEWEB)

    Grubbs, Robert K.; Romero, Juan A.

    2010-09-01

    The ability to authenticate the source and integrity of data is critical to the monitoring and inspection of special nuclear materials, including hardware related to weapons production. Current methods rely on electronic encryption/authentication codes housed in monitoring devices. This always invites the question of implementation and protection of authentication information in an electronic component necessitating EMI shielding, possibly an on board power source to maintain the information in memory. By using atomic layer deposition techniques (ALD) on photonic band gap (PBG) optical fibers we will explore the potential to randomly manipulate the output spectrum and intensity of an input light source. This randomization could produce unique signatures authenticating devices with the potential to authenticate data. An external light source projected through the fiber with a spectrometer at the exit would 'read' the unique signature. No internal power or computational resources would be required.

  7. High Resolution Optical Spectra of HBC 722 after Outburst

    CERN Document Server

    Lee, Jeong-Eun; Lee, Sang-Gak; Sung, Hyun-Il; Lee, Byeong-Cheol; Sung, Hwankyung; Green, Joel D; Jeon, Young-Beom

    2011-01-01

    We report the results of our high resolution optical spectroscopic monitoring campaign ($\\lambda$ = 3800 -- 8800 A, R = 30000 -- 45000) of the new FU Orionis-type object HBC 722. We observed HBC 722 with the BOES 1.8-m telescope between 2010 November 26 and 2010 December 29 and FU Orionis itself on 2011 January 26. We detect a number of previously unreported high-resolution K I and Ca II lines beyond 7500 A. We resolve the H$\\alpha$ and Ca II line profiles into three velocity components, which we attribute to both disk and outflow. The increased accretion during outburst can heat the disk to produce the relatively narrow absorption feature and launch outflows appearing as high velocity blue and redshifted broad features.

  8. Optical and UV spectra of RS CVn stars

    Science.gov (United States)

    Ramsey, Lawrence W.

    1990-01-01

    The observed phenomenology in RS CVn and related binary systems is considered in terms of its modeling according to solar activity by examining UV and optical spectroscopy. Current data are examined to validate the existence of cool starspots, plage, prominences, and flares, as well as to determine the consistency of spatial correlations given by these data. RS CVn stars show spots at or near the poles, contrasting the low latitudes of solar spots; plage appears to be associated with cool spots on BY Draconis-like systems; plage and prominences, although identified as distinct phenomena, are theorized to be the same event in some cases. More spectroscopic and photometric observations are proposed to identify the detailed structure and locations of spots. UV and visible data are also required to distinguish plage regions from flare variations as well as determine the relation of extended structures to starspot and plage phenomena in RS CVn systems.

  9. Optical spectra of the heavy fermion uniaxial ferromagnet UGe2

    Science.gov (United States)

    Guritanu, V.; Armitage, N. P.; Tediosi, R.; Saxena, S. S.; Huxley, A.; van der Marel, D.

    2008-11-01

    We report a detailed study of UGe2 single crystals using infrared reflectivity and spectroscopic ellipsometry. The optical conductivity suggests the presence of a low-frequency interband transition and a narrow free-carrier response with strong frequency dependence of the scattering rate and effective mass. We observe sharp increase in the low-frequency mass and reduction in scattering rate below the upper ferromagnetic transition TC=53K indicating the emergence of a heavy fermion state triggered by the ferromagnetic order. The characteristic changes are exhibited most strongly at an energy scale below 12 meV. They recover their unrenormalized value above TC and for ω>40meV . In contrast no sign of an anomaly is seen at the lower transition temperature of unknown nature, Tx˜30K , observed in transport and thermodynamic experiments.

  10. Comparison between reflectance spectra obtained with an integrating sphere and a fiber optic collection system

    Science.gov (United States)

    Norvang Nilsen, Lill T.; Fiskerstrand, Elisanne J.; Koenig, Karsten; Bakken, B.; Grini, D.; Standahl, O.; Milner, Thomas E.; Berns, Michael W.; Nelson, J. Stuart; Svaasand, Lars O.

    1996-01-01

    Visible reflectance spectra of human skin might serve as a valuable tool for determining blood volume and pigmentation. They can therefore be used to evaluate the response to various skin treatments such as, e.g., port-wine stain therapy. A fiber-optic system is preferable for clinical evaluation of the therapeutic response due to its higher flexibility. Diffuse reflectance spectra obtained using a fiber system are compared with the corresponding spectra from an integrating sphere system. The results show that the most accurate reflectance spectra are obtained using the integrating sphere set-up. The aperture should then be much larger than the optical penetration depth of the skin. The system will then collect all the reflected light from superficial and deeper layers, and this enables a qualitative comparison between the wavelengths. However, the size and localization of many dermal lesions limit its use. In these cases the fiber-optic system is preferable. Light with an optical penetration depth shorter than the distance between the excitation and collecting fibers is, however, favorized. Normal dermis has typically a penetration depth of 600 micrometers and 2000 micrometers for, respectively, green/yellow and red light. Consequently, the collection efficiency of a typical fiber-optic system with a distance of 100 - 200 micrometers between the emitting and collecting fibers, will be higher in the green/yellow than in the red part of the spectrum. It is, however, important to remember that the relevant parameter is the change in reflectance at each particular wavelength, rather than comparison between the wavelengths. When such a comparison is required, the spectra collected by the fiber-optic system can be calibrated. The more accurate integrating sphere system is maybe preferable in a research laboratory environment, whereas the more flexible fiber-optic system is the most applicable for use in the clinic.

  11. Calculation of Raman optical activity spectra for vibrational analysis.

    Science.gov (United States)

    Mutter, Shaun T; Zielinski, François; Popelier, Paul L A; Blanch, Ewan W

    2015-05-01

    By looking back on the history of Raman Optical Activity (ROA), the present article shows that the success of this analytical technique was for a long time hindered, paradoxically, by the deep level of detail and wealth of structural information it can provide. Basic principles of the underlying theory are discussed, to illustrate the technique's sensitivity due to its physical origins in the delicate response of molecular vibrations to electromagnetic properties. Following a short review of significant advances in the application of ROA by UK researchers, we dedicate two extensive sections to the technical and theoretical difficulties that were overcome to eventually provide predictive power to computational simulations in terms of ROA spectral calculation. In the last sections, we focus on a new modelling strategy that has been successful in coping with the dramatic impact of solvent effects on ROA analyses. This work emphasises the role of complementarity between experiment and theory for analysing the conformations and dynamics of biomolecules, so providing new perspectives for methodological improvements and molecular modelling development. For the latter, an example of a next-generation force-field for more accurate simulations and analysis of molecular behaviour is presented. By improving the accuracy of computational modelling, the analytical capabilities of ROA spectroscopy will be further developed so generating new insights into the complex behaviour of molecules.

  12. LO-TO splittings, effective charges and interactions in electro-optic meta-nitroaniline crystal as studied by polarized IR reflection and transmission spectra

    Science.gov (United States)

    Szostak, M. M.; Le Calvé, N.; Romain, F.; Pasquier, B.

    1994-10-01

    The polarized IR reflection spectra of the meta-nitroaniline ( m-NA) single crystal along the a, b and c crystallographic axes as well as the b and c polarized transmission spectra have been measured in the 100-400 cm -1 region. The LO-TO splitting values have been calculated from the reflection spectra by fitting them with the four parameter dielectric function. The dipole moment derivatives, relevant to dynamic effective charges, of the vibrations have also been calculated and used to check the applicability of the oriented gas model (OGM) to reflection spectra. The discrepancies from the OGM have been discussed in terms of vibronic couplings, weak hydrogen bondings (HB) and intramolecular charge transfer.

  13. A first-principles investigation of the optical spectra of oxidized graphene

    KAUST Repository

    Singh, Nirpendra

    2013-01-14

    The electronic and optical properties of mono, di, tri, and tetravacancies in graphene are studied in comparison to each other, using density functional theory. In addition, oxidized monovacancies are considered for different oxygen concentrations. Pristine graphene is found to be more absorptive than any defect configuration at low energy. We demonstrate characteristic differences in the optical spectra of the various defects for energies up to 3 eV. This makes it possible to quantify by optical spectroscopy the ratios of the defect species present in a sample.

  14. The Radio-optical Spectra of BL Lacs and Possible Relatives

    Science.gov (United States)

    Dennett-Thorpe, J.

    I consider the suggestion that, in a complete sample of flat-spectrum radio sources with available optical spectra (Marcha et al 1996), the strong emission line objects, or those with passive elliptical spectra are close relatives of the BL Lacs. New observations at four frequencies from 8 to 43GHz are presented, together with evidence for radio variability. Combined with other radio and optical data from the literature, we are able to construct the non-thermal SEDs and use these to address the questions: are the optically passive objects potentially `unrecognised' BL Lacs (either intrinsically weak and/or hidden by starlight)? What is the relationship between the surprising number of strong emission-line objects and the BL Lacs?

  15. The Gamma-ray Blazar Quest: new optical spectra, state of art and future perspectives

    CERN Document Server

    Massaro, F; D'Abrusco, R; Landoni, M; Masetti, N; Ricci, F; Milisavljevic, D; Paggi, A; Chavushyan, V; Jiménez-Bailón, E; Patiño-Álvarez, V; Strader, J; Chomiuk, L; La Franca, F; Smith, Howard A; Tosti, G

    2016-01-01

    We recently developed a procedure to recognize gamma-ray blazar candidates within the positional uncertainty regions of the unidentified/unassociated gamma-ray sources (UGSs). Such procedure was based on the discovery that Fermi blazars show peculiar infrared colors. However, to confirm the real nature of the selected candidates, optical spectroscopic data are necessary. Thus, we performed an extensive archival search for spectra available in the literature in parallel with an optical spectroscopic campaign aimed to reveal and confirm the nature of the selected gamma-ray blazar candidates. Here, we first search for optical spectra of a selected sample of gamma-ray blazar candidates that can be potential counterparts of UGSs using the Sloan Digital Sky Survey (SDSS DR12). This search enables us to update the archival search carried out to date. We also describe the state-of-art and the future perspectives of our campaign to discover previously unknown gamma-ray blazars.

  16. Vibronic motion with joint angstrom-femtosecond resolution observed through Fano progressions recorded within one molecule.

    Science.gov (United States)

    Lee, Joonhee; Perdue, Shawn M; Rodriguez Perez, Alejandro; Apkarian, Vartkess Ara

    2014-01-28

    Electroluminescence (EL) in scanning tunneling microscopy (STM), which enables spectroscopy with submolecular spatial resolution, is shown to be due to radiative ionization with vibronic shape resonances that carry Fano line profiles. Since Fano progressions retain phase information, the spectra can be transformed to the time domain to reconstruct the vibronic motion. In effect, measurements within a molecule are accessible with joint space-time resolution at the Å-fs limit. We demonstrate this through EL-STM on the Jahn-Teller-active Zn-etioporphyrin radical anion and visualize the orbiting motion of scattered electrons upon sudden reduction and oxidation. We discuss the elements that enable spectroscopy with submolecular spatial resolution through EL-STM and the closely related STM-Raman process.

  17. Vibron and phonon hybridization in dielectric nanostructures.

    Science.gov (United States)

    Preston, Thomas C; Signorell, Ruth

    2011-04-05

    Plasmon hybridization theory has been an invaluable tool in advancing our understanding of the optical properties of metallic nanostructures. Through the prism of molecular orbital theory, it allows one to interpret complex structures as "plasmonic molecules" and easily predict and engineer their electromagnetic response. However, this formalism is limited to conducting particles. Here, we present a hybridization scheme for the external and internal vibrations of dielectric nanostructures that provides a straightforward understanding of the infrared signatures of these particles through analogy to existing hybridization models of both molecular orbitals and plasmons extending the range of applications far beyond metallic nanostructures. This method not only provides a qualitative understanding, but also allows for the quantitative prediction of vibrational spectra of complex nanoobjects from well-known spectra of their primitive building blocks. The examples of nanoshells illustrate how spectral features can be understood in terms of symmetry, number of nodal planes, and scale parameters.

  18. Photodissociation of carbon dioxide in singlet valence electronic states. II. Five state absorption spectrum and vibronic assignment

    CERN Document Server

    Grebenshchikov, Sergy Yu

    2013-01-01

    The absorption spectrum of CO$_2$ in the wavelength range 120\\,nm --- 160\\,nm is analyzed by means of quantum mechanical calculations performed using vibronically coupled PESs of five singlet valence electronic states and the coordinate dependent transition dipole moment vectors. The thermally averaged spectrum, calculated for T=190\\,K via Boltzmann averaging of optical transitions from many initial rotational states, accurtely reproduces the experimental spectral envelope, consisting of a low and a high energy band, the positions of the absorption maxima, their FWHMs, peak intensities, and frequencies of diffuse structures in each band. Contributions of the vibronic interactions due to Renner-Teller coupling, conical intersections, and the Herzberg-Teller effect are isolated and the calculated bands are assigned in terms of adiabatic electronic states. Finally, diffuse structures in the calculated bands are vibronically assigned using wave functions of the underlying resonance states. It is demonstrated that...

  19. Vibron-polaron in alpha-helices. II. Two-vibron bound states

    CERN Document Server

    Falvo, C; Falvo, Cyril; Pouthier, Vincent

    2005-01-01

    The two-vibron dynamics associated to amide-I vibrations in a 3D $\\alpha$-helix is described according to a generalized Davydov model. The helix is modeled by three spines of hydrogen-bonded peptide units linked via covalent bonds. It is shown that the two-vibron energy spectrum supports both a two-vibron free states continuum and two kinds of bound states, called TVBS-I and TVBS-II, connected to the trapping of two vibrons onto the same amide-I mode and onto two nearest neighbor amide-I modes belonging to the same spine, respectively. At low temperature, non vanishing interspine hopping constants yield a three dimensional nature of both TVBS-I and TVBS-II which the wave functions extend over the three spines of the helix. At biological temperature, the pairs are confined in a given spine and exhibit the same features as the bound states described within a one-dimensional model. The interplay between the temperature and the 3D nature of the helix is also responsible for the occurrence of a third bound state c...

  20. Velocity anisotropy effect in pump-probe spectra of cesium in a micrometric thickness optical cell

    Science.gov (United States)

    Ghosh, P. N.; Mitra, S.; Ray, B.; Krasteva, A.; Slavov, D.; Todorov, P.; Cartaleva, S.

    2015-01-01

    The pump-probe spectra in a cell of micrometric thickness containing cesium vapor are reported. The line shape and nonlinear features observed in the case of fluorescence in the direction parallel to the cell windows and the transmission spectra observed along the propagation direction of the probe beam show considerable differences in the spectral profiles. We observed Electromagnetically Induced Transparency (EIT) and enhanced Velocity Selective Optical Pumping (VSOP) signals. Atoms moving nearly parallel to the windows and perpendicular to the collinear pump and probe beams will see much lower Doppler shift of incident frequencies and hence will lead to considerable narrowing of the Doppler background in the fluorescence spectra. The coherence decay rate is also low for such atoms as they do not meet with the cell walls. A theoretical model based on five level optical Bloch equations is used to simulate the spectra. The Doppler convolution includes all possible orientation of atomic velocities with respect to the laser beam direction. The simulated curves reproduce the observed sharp EIT peaks and enhanced broad VSOP signals for the closed probe transition in the fluorescence and absorption spectra. The observed effect of the light intensity and temperature change on the non-linear features is reproduced by the simulation.

  1. Effects of chirp of pump pulses on broadband terahertz pulse spectra generated by optical rectification

    Science.gov (United States)

    Hamazaki, Junichi; Furusawa, Kentaro; Sekine, Norihiko; Kasamatsu, Akifumi; Hosako, Iwao

    2016-11-01

    The effects of the chirp of the pump pulse in broadband terahertz (THz) pulse generation by optical rectification (OR) in GaP were systematically investigated. It was found that the pre-compensation for the dispersion of GaP is important for obtaining smooth and single-peaked THz spectra as well as high power-conversion efficiency. It was also found that an excessive amount of chirp leads to distortions in THz spectra, which can be quantitatively analyzed by using a simple model. Our results highlight the importance of accurate control over the chirp of the pump pulse for generating broadband THz pulses by OR.

  2. Comment on "Orientation dependence of the optical spectra in graphene at high frequencies"

    Science.gov (United States)

    Nguyen, Huy-Viet; Nguyen, V. Hung

    2016-09-01

    Zhang et al. [Phys. Rev. B 77, 241402(R) (2008), 10.1103/PhysRevB.77.241402] reported a theoretical study of the optical spectra of monolayer graphene employing the Kubo formula within a tight-binding model. Their calculations predicted that at high frequencies the optical conductivity of graphene becomes strongly anisotropic. In particular, at frequencies comparable to the energy separation of the upper and lower bands at the Γ point, the optical conductivity is strongly suppressed if the field polarization is along the zigzag direction whereas it is significantly high for the armchair one. We find that, unfortunately, this result is just a consequence of the incorrect determination of the current operator in k space. Here, we present a standard scheme to obtain this operator correctly. As a result, we show that the optical conductivity of monolayer graphene is indeed isotropic, which is consistent with the results of other (both theoretical and experimental) studies in the literature.

  3. Vibrational assignment and vibronic interaction for NO3 in the ground electronic state

    Science.gov (United States)

    Hirota, Eizi

    2015-04-01

    Two important problems exist for the NO3 free radical. One is the frequency of the degenerate N-O stretching mode ν3. It has been assigned to a band at 1492 cm-1 (Assignment I), whereas Stanton calculated it by an ab initio MO method to be around 1000 cm-1 (Assignment II). The second concerns an anomalous ν4 progression, which appeared in the photoelectron spectra of the NO3 anion and was accounted for by Herzberg-Teller (H-T) mechanism, but the interaction parameter derived was too large. The present study critically examines Assignment II and the H-T vibronic interaction model against the results of high-resolution infrared (IR) spectroscopy supplemented with dispersed fluorescence (DF), and concludes Assignment I to be correct and the H-T mechanism to be complemented by a new vibronic interaction model, based upon the observations: (1) Stanton's ab initio MO ν3 appeared in neither IR nor DF spectra, (2) only one A-E type subband was present in the Z-ν4 hot band (Z denotes the upper state of the 1492 cm-1 band), at variance with the two predicted by Assignment II, (3) the ℓ-type doubling constant and the first-order Coriolis coupling constant derived for the Z state by assuming Assignment II were not acceptable, and (4) anomalous features expected from the H-T vibronic interaction model for the ν4 fundamental state were not observed at all. Infrared spectroscopic results on a few 2E‧ degenerate states indicated that the first-order Coriolis coupling constant and the effective spin-orbit interaction constant were closely correlated, suggesting that the unpaired electron azimuthal motion was affected much by that of the degenerate vibrational mode. This sort of vibronic interaction has been well known for linear polyatomic free radicals in 2Σ electronic states with a bending mode singly excited. A similar vibronic interaction should be present also in symmetric-top free radicals, where a degenerate vibrational mode is singly excited. However, few examples

  4. Optical detection of NMR J-spectra at zero magnetic field.

    Science.gov (United States)

    Ledbetter, M P; Crawford, C W; Pines, A; Wemmer, D E; Knappe, S; Kitching, J; Budker, D

    2009-07-01

    Scalar couplings of the form JI(1) x I(2) between nuclei impart valuable information about molecular structure to nuclear magnetic-resonance spectra. Here we demonstrate direct detection of J-spectra due to both heteronuclear and homonuclear J-coupling in a zero-field environment where the Zeeman interaction is completely absent. We show that characteristic functional groups exhibit distinct spectra with straightforward interpretation for chemical identification. Detection is performed with a microfabricated optical atomic magnetometer, providing high sensitivity to samples of microliter volumes. We obtain 0.1 Hz linewidths and measure scalar-coupling parameters with 4-mHz statistical uncertainty. We anticipate that the technique described here will provide a new modality for high-precision "J spectroscopy" using small samples on microchip devices for multiplexed screening, assaying, and sample identification in chemistry and biomedicine.

  5. Optical detection of NMR J-spectra at zero magnetic field

    CERN Document Server

    Ledbetter, M P; Pines, A; Wemmer, D E; Knappe, S; Kitching, J; Budker, D

    2009-01-01

    Scalar couplings of the form J I_1 \\cdot I_2 between nuclei impart valuable information about molecular structure to nuclear magnetic-resonance spectra. Here we demonstrate direct detection of J-spectra due to both heteronuclear and homonuclear J-coupling in a zero-field environment where the Zeeman interaction is completely absent. We show that characteristic functional groups exhibit distinct spectra with straightforward interpretation for chemical identification. Detection is performed with a microfabricated optical atomic magnetometer, providing high sensitivity to samples of microliter volumes. We obtain 0.1 Hz linewidths and measure scalar-coupling parameters with 4-mHz statistical uncertainty. We anticipate that the technique described here will provide a new modality for high-precision "J spectroscopy" using small samples on microchip devices for multiplexed screening, assaying, and sample identification in chemistry and biomedicine.

  6. Electronic absorption spectra and nonlinear optical properties of CO2 molecular aggregates: A quantum chemical study

    Indian Academy of Sciences (India)

    Tarun K Mandal; Sudipta Dutta; Swapan K Pati

    2009-09-01

    We have investigated the structural aspects of several carbon dioxide molecular aggregates and their spectroscopic and nonlinear optical properties within the quantum chemical theory framework. We find that, although the single carbon dioxide molecule prefers to be in a linear geometry, the puckering of angles occur in oligomers because of the intermolecular interactions. The resulting dipole moments reflect in the electronic excitation spectra of the molecular assemblies. The observation of significant nonlinear optical properties suggests the potential application of the dense carbon dioxide phases in opto-electronic devices.

  7. Detection of Fast Radio Variability of Radio Objects with Continuous Optical Spectra

    Science.gov (United States)

    Pustilnik, S. A.

    The results of the search for rapid variability (T > 1 day) in centimeter range using RATAN-600 in 14 radio objects with contiuous optical spectra are given. In 9 of them, namely 0109+224, 0139-097, 0300+471, 0306+102, 0754+100, 0818-128, 0823-223, 1034-293 and 1538+149 the rapid variability is detected at the wavelengths either 3.9 or 8.2 cm with the confidence probability > 0.98. The conclusion is reached on the close correlation of the presence of the rapid radiovariability and the relative power of non-thermal optical continuum.

  8. Vibronic origin of long-lived coherence in an artificial molecular light harvester.

    Science.gov (United States)

    Lim, James; Paleček, David; Caycedo-Soler, Felipe; Lincoln, Craig N; Prior, Javier; von Berlepsch, Hans; Huelga, Susana F; Plenio, Martin B; Zigmantas, Donatas; Hauer, Jürgen

    2015-07-09

    Natural and artificial light-harvesting processes have recently gained new interest. Signatures of long-lasting coherence in spectroscopic signals of biological systems have been repeatedly observed, albeit their origin is a matter of ongoing debate, as it is unclear how the loss of coherence due to interaction with the noisy environments in such systems is averted. Here we report experimental and theoretical verification of coherent exciton-vibrational (vibronic) coupling as the origin of long-lasting coherence in an artificial light harvester, a molecular J-aggregate. In this macroscopically aligned tubular system, polarization-controlled 2D spectroscopy delivers an uncongested and specific optical response as an ideal foundation for an in-depth theoretical description. We derive analytical expressions that show under which general conditions vibronic coupling leads to prolonged excited-state coherence.

  9. Chemical reactivity in nucleophilic cycloaddition to C70: vibronic coupling density and vibronic coupling constants as reactivity indices.

    Science.gov (United States)

    Haruta, Naoki; Sato, Tohru; Tanaka, Kazuyoshi

    2012-11-02

    The chemical reactivity in nucleophilic cycloaddition to C70 is investigated on the basis of vibronic (electron-vibration) coupling density and vibronic coupling constants. Because the e1″ LUMOs of C70 are doubly degenerate and delocalized throughout the molecule, it is difficult to predict the regioselectivity by frontier orbital theory. It is found that vibronic coupling density analysis for the effective mode as a reaction mode illustrates the idea of a functional group embedded in the reactive sites. Furthermore, the vibronic coupling constants for localized stretching vibrational modes enable us to estimate the quantitative reactivity. These calculated results agree well with the experimental findings. The principle of chemical reactivity proposed by Parr and Yang is modified as follows: the preferred direction is the one for which the initial vibronic coupling density for a reaction mode of the isolated reactant is a minimum.

  10. Infrared Spectra, Index of Refraction, and Optical Constants of Nitrile Ices Relevant to Titan's Atmosphere

    Science.gov (United States)

    Moore, Marla; Ferrante, Robert; Moore, William; Hudson, Reggie

    2010-01-01

    Spectra and optical constants of nitrite ices known or suspected to be in Titan's atmosphere are presented from 2.5 to 200 microns (4000 to 50 per cm ). These results are relevant to the ongoing modeling of Cassini CIRS observations of Titan's winter pole. Ices studied include: HCN, hydrogen cyanide; C2N2, cyanogen; CH3CN, acetonitrile; C 2H5CN, propionitrile; and HC3N, cyanoacetylene. For each of these molecules we report new measurements of the index of refraction, n, determined in both the amorphous- and crystallinephase at 670 nm. Spectra were measured and optical constants were calculated for each nitrite at a variety of temperatures including 20, 35, 50, 75, 95, and 110 K, in the amorphous- and crystalline-phase. This laboratory effort uses a dedicated FTIR spectrometer to record transmission spectra of thin-film ice samples. Laser interference is used to measure film thickness during condensation onto a transparent cold window attached to the tail section of a closed-cycle helium cryostat. Optical constants, real (n) and imaginary (k) refractive indices, are determined using Kramers-Kronig (K-K) analysis. Our calculation reproduces the complete spectrum, including all interference effects. Index of refraction measurements are made in a separate dedicated FTIR spectrometer where interference deposit fringes are measured using two 670 nm lasers at different angles to the ice substrate. A survey of these new measurements will be presented along with a discussion of their validation, errors, and application to Titan data.

  11. Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach.

    Science.gov (United States)

    Jovan Jose, K V; Raghavachari, Krishnan

    2016-02-09

    We present an efficient method for the calculation of the Raman optical activity (ROA) spectra for large molecules through the molecules-in-molecules (MIM) fragment-based method. The relevant higher energy derivatives from smaller fragments are used to build the property tensors of the parent molecule to enable the extension of the MIM method for evaluating ROA spectra (MIM-ROA). Two factors were found to be particularly important in yielding accurate results. First, the link-atom tensor components are projected back onto the corresponding host and supporting atoms through the Jacobian projection method, yielding a mathematically rigorous method. Second, the long-range interactions between fragments are taken into account by using a less computationally expensive lower level of theory. The performance of the MIM-ROA model is calibrated on the enantiomeric pairs of 10 carbohydrate benchmark molecules, with strong intramolecular interactions. The vibrational frequencies and ROA intensities are accurately reproduced relative to the full, unfragmented, results for these systems. In addition, the MIM-ROA method is employed to predict the ROA spectra of d-maltose, α-D-cyclodextrin, and cryptophane-A, yielding spectra in excellent agreement with experiment. The accuracy and performance of the benchmark systems validate the MIM-ROA model for exploring ROA spectra of large molecules.

  12. Optical and UV Spectra of the Remnant of SN 1885 (S And) in M31

    CERN Document Server

    Fesen, Robert A; Hoeflich, Peter A; Hamilton, Andrew J

    2016-01-01

    We present optical and ultraviolet spectra of SN 1885 (S And), visible in absorption against the bulge of the Andromeda galaxy (M31), using the Hubble Space Telescope's STIS spectrograph to probe the three dimensional arrangement of the supernova debris. Spectra covering 2900-5700 A taken using six 0.2"slit positions in two orientations show broad Ca II absorption with blue and red radial velocities out to at least 11,500 km/s, consistent with HST Ca II images of S And. Enhanced Ca II absorption is seen between 2000-5000 km/s suggestive of a Ca II-rich shell. The spectra also show strong, asymmetric Ca I 4227 A absorption extending out to +12,400 km/s, along with weak Fe I 3720 A absorption in a shell with velocities between 2000 and 9000 km/s. Ultraviolet spectra obtained revealed weak broad absorption shortward of 3000 A consistent with model predictions. The STIS spectra, together with previous HST images, show a layered structure with a well defined Ca-rich outer edge indicative of a delayed detonation ph...

  13. The nature of the low energy band of the Fenna-Matthews-Olson complex: vibronic signatures.

    Science.gov (United States)

    Caycedo-Soler, Felipe; Chin, Alex W; Almeida, Javier; Huelga, Susana F; Plenio, Martin B

    2012-04-21

    Based entirely upon actual experimental observations on electron-phonon coupling, we develop a theoretical framework to show that the lowest energy band of the Fenna-Matthews-Olson complex exhibits observable features due to the quantum nature of the vibrational manifolds present in its chromophores. The study of linear spectra provides us with the basis to understand the dynamical features arising from the vibronic structure in nonlinear spectra in a progressive fashion, starting from a microscopic model to finally performing an inhomogeneous average. We show that the discreteness of the vibronic structure can be witnessed by probing the diagonal peaks of the nonlinear spectra by means of a relative phase shift in the waiting time resolved signal. Moreover, we demonstrate that the photon-echo and non-rephasing paths are sensitive to different harmonics in the vibrational manifold when static disorder is taken into account. Supported by analytical and numerical calculations, we show that non-diagonal resonances in the 2D spectra in the waiting time, further capture the discreteness of vibrations through a modulation of the amplitude without any effect in the signal intrinsic frequency. This fact generates a signal that is highly sensitive to correlations in the static disorder of the excitonic energy albeit protected against dephasing due to inhomogeneities of the vibrational ensemble.

  14. Exciton scattering approach for optical spectra calculations in branched conjugated macromolecules

    Science.gov (United States)

    Li, Hao; Wu, Chao; Malinin, Sergey V.; Tretiak, Sergei; Chernyak, Vladimir Y.

    2016-12-01

    The exciton scattering (ES) technique is a multiscale approach based on the concept of a particle in a box and developed for efficient calculations of excited-state electronic structure and optical spectra in low-dimensional conjugated macromolecules. Within the ES method, electronic excitations in molecular structure are attributed to standing waves representing quantum quasi-particles (excitons), which reside on the graph whose edges and nodes stand for the molecular linear segments and vertices, respectively. Exciton propagation on the linear segments is characterized by the exciton dispersion, whereas exciton scattering at the branching centers is determined by the energy-dependent scattering matrices. Using these ES energetic parameters, the excitation energies are then found by solving a set of generalized "particle in a box" problems on the graph that represents the molecule. Similarly, unique energy-dependent ES dipolar parameters permit calculations of the corresponding oscillator strengths, thus, completing optical spectra modeling. Both the energetic and dipolar parameters can be extracted from quantum-chemical computations in small molecular fragments and tabulated in the ES library for further applications. Subsequently, spectroscopic modeling for any macrostructure within a considered molecular family could be performed with negligible numerical effort. We demonstrate the ES method application to molecular families of branched conjugated phenylacetylenes and ladder poly-para-phenylenes, as well as structures with electron donor and acceptor chemical substituents. Time-dependent density functional theory (TD-DFT) is used as a reference model for electronic structure. The ES calculations accurately reproduce the optical spectra compared to the reference quantum chemistry results, and make possible to predict spectra of complex macromolecules, where conventional electronic structure calculations are unfeasible.

  15. Accretion Rates for T Tauri Stars Using Nearly Simultaneous Ultraviolet and Optical Spectra

    CERN Document Server

    Ingleby, Laura; Herczeg, Gregory; Blaty, Alex; Walter, Frederick; Ardila, David; Alexander, Richard; Edwards, Suzan; Espaillat, Catherine; Gregory, Scott G; Hillenbrand, Lynne; Brown, Alexander

    2013-01-01

    We analyze the accretion properties of 21 low mass T Tauri stars using a dataset of contemporaneous near ultraviolet (NUV) through optical observations obtained with the Hubble Space Telescope Imaging Spectrograph (STIS) and the ground based Small and Medium Aperture Research Telescope System (SMARTS), a unique dataset because of the nearly simultaneous broad wavelength coverage. Our dataset includes accreting T Tauri stars (CTTS) in Taurus, Chamaeleon I, $\\eta$ Chamaeleon and the TW Hydra Association. For each source we calculate the accretion rate by fitting the NUV and optical excesses above the photosphere, produced in the accretion shock, introducing multiple accretion components characterized by a range in energy flux (or density) for the first time. This treatment is motivated by models of the magnetospheric geometry and accretion footprints, which predict that high density, low filling factor accretion spots co-exist with low density, high filling factor spots. By fitting the UV and optical spectra wi...

  16. Accretion Rates for T Tauri Stars Using Nearly Simultaneous Ultraviolet and Optical Spectra

    Science.gov (United States)

    Ingleby, Laura; Calvet, Nuria; Herczeg, Gregory; Blaty, Alex; Walter, Frederick; Ardila, David; Alexander, Richard; Edwards, Suzan; Espaillat, Catherine; Gregory, Scott G.; Hillenbrand, Lynne; Brown, Alexander

    2013-04-01

    We analyze the accretion properties of 21 low-mass T Tauri stars using a data set of contemporaneous near-UV (NUV) through optical observations obtained with the Hubble Space Telescope Imaging Spectrograph and the ground-based Small and Medium Aperture Research Telescope System, a unique data set because of the nearly simultaneous broad wavelength coverage. Our data set includes accreting T Tauri stars in Taurus, Chamaeleon I, η Chamaeleon, and the TW Hydra Association. For each source we calculate the accretion rate (\\dot{M}) by fitting the NUV and optical excesses above the photosphere, produced in the accretion shock, introducing multiple accretion components characterized by a range in energy flux (or density) for the first time. This treatment is motivated by models of the magnetospheric geometry and accretion footprints, which predict that high-density, low filling factor accretion spots coexist with low-density, high filling factor spots. By fitting the UV and optical spectra with multiple accretion components, we can explain excesses which have been observed in the near-IR. Comparing our estimates of \\dot{M} to previous estimates, we find some discrepancies; however, they may be accounted for when considering assumptions for the amount of extinction and variability in optical spectra. Therefore, we confirm many previous estimates of the accretion rate. Finally, we measure emission line luminosities from the same spectra used for the \\dot{M} estimates, to produce correlations between accretion indicators (Hβ, Ca II K, C II], and Mg II) and accretion properties obtained simultaneously.

  17. Optical and UV Spectra of the Remnant of SN 1885 (S And) in M31

    Science.gov (United States)

    Fesen, Robert; Hoeflich, Peter; Hamilton, Andrew

    2016-06-01

    The remnant of Supernova 1885 (S And), a probable Type Ia supernova, can be seen in absorption against the bulge of the Andromeda galaxy, M31. Here we present Hubble Space Telescope optical and ultraviolet STIS spectra of S And taken in order to investigate the remnant's three dimensional structure. Optical spectra covering 2900 - 5700 ˚A, taken using six 0.2” wide slit positions in two orientations, show broad Ca II H&K absorption extending out to at least 11,500 km s-1 consistent with previous HST narrow passband Ca II images of S And. We find enhancement of Ca II absorption between expansion velocities of 2,000 and 5,000 km s-1 suggestive of a lumpy Ca-rich shell. These spectra, together with previous HST images, indicate a remnant with less than a 10 percent departure from purely spherical expansion, a layered abundance structure indicative of a detonation phase, and a clumpy and plume-like Fe distribution suggestive of Rayleigh-Taylor instabilities although significantly less than expected from hydrodynamic simulations.

  18. Accessing electronic and vibronic quanta and their coherent interactions in atomically precise nanostructures

    Science.gov (United States)

    Zeltzer, Gabriel

    In condensed matter systems the spatial limit is given by the fundamental atomic and molecular interactions. Controlling matter at these length scales hold promise in both fundamental scientific research as well as applications in nanotechnology and related fields such as electronics, biochemistry and medicine. Atomic and molecular manipulation on surfaces has opened a new realm of possibilities where materials can be engineered at the spatial limit and artificial structures can be constructed with a bottom-up approach, one building block at a time. This thesis describes nanostructures assembled from CO molecules on Cu(111) using a custom-built low-temperature ultra-high vacuum (UHV) scanning tunneling microscope (STM). The design and performance of the atom-manipulation apparatus that has enabled these experiments is presented. The control of electronic and vibronic states is demonstrated in several coherent quantum geometries and interactions between these two degrees of freedom are investigated. This work has revealed a virtual vibron process where non-local vibrons are synthesized and focused using a two-dimensional electron gas as a propagation medium and molecular oscillators as a source. Analysis of higher order harmonic modes of quartz tuning fork sensors is presented in the context of high frequency optical homodyne interferometric detection of subnanometer oscillatory motion. Further developments which could expand upon the work presented herein, in which STM may be combined with quantum force sensing through the use of quartz tuning forks, are suggested.

  19. General Method for Calculating the Response and Noise Spectra of Active Fabry-Perot Semiconductor Waveguides With External Optical Injection

    DEFF Research Database (Denmark)

    Blaaberg, Søren; Mørk, Jesper

    2009-01-01

    of the input field can be calculated. Both responses and noise spectra are given through semianalytical expressions taking into account the longitudinal extent and finite end-facet reflectivities of the active device. Different examples of responses and spectra are presented for semiconductor optical...

  20. Optimization of eigenstates and spectra for quasi-linear nonlinear optical systems

    CERN Document Server

    Lytel, Rick; Kuzyk, Mark G

    2015-01-01

    Quasi-one-dimensional quantum structures with spectra scaling faster than the square of the eigenmode number (superscaling) can generate intrinsic, off-resonant optical nonlinearities near the fundamental physical limits, independent of the details of the potential energy along the structure. The scaling of spectra is determined by the topology of the structure, while the magnitudes of the transition moments are set by the geometry of the structure. This paper presents a comprehensive study of the geometrical optimization of superscaling quasi-one-dimensional structures and provides heuristics for designing molecules to maximize intrinsic response. A main result is that designers of conjugated structures should attach short side groups at least a third of the way along the bridge, not near its end as is conventionally done. A second result is that once a side group is properly placed, additional side groups do not further enhance the response.

  1. All-real spectra in optical systems with arbitrary gain and loss distributions

    CERN Document Server

    Nixon, Sean

    2015-01-01

    A method for constructing optical potentials with an arbitrary distribution of gain and loss and completely real spectrum is presented. For each arbitrary distribution of gain and loss, several classes of refractive-index profiles with freely tunable parameters are obtained such that the resulting complex potentials, although being non-parity-time-symmetric in general, still feature all-real spectra for a wide range of tuning parameters. When these refractive indices are tuned below certain thresholds, phase transition can occur, where complex-conjugate pairs of eigenvalues appear in the spectrum. These non-parity-time-symmetric complex potentials generalize the concept of parity-time-symmetric potentials to allow for more flexible gain and loss distributions while still maintaining all-real spectra and the phenomenon of phase transition.

  2. Optical Stark effect in the four-wave mixing and stimulated Raman spectra of N2

    Science.gov (United States)

    Moosmuller, H.; She, C. Y.; Huo, Winifred M.

    1989-01-01

    The influence of the optical Stark effect on spectral line shapes in four-wave-mixing Raman spectroscopy (FWMRS) and stimulated Raman spectroscopy (SRS) is investigated experimentally and theoretically. Using an experimental setup capable of rapid alternation between the simultaneous measurement of coherent Stokes Raman spectroscopy and inverse Raman spectroscopy at low and high intensities, together with a sophisticated frequency reference scheme, it was possible to perform a rather direct comparison between Stark-broadened and non-Stark-broadened spectra of both classes of Raman spectroscopies. The results demonstrate that SRS spectra show more Stark shift and broadening than their FWMRS counterparts. A discrepancy with theoretical results is pointed out, and an attempt is made to explain it.

  3. Optical spectra and spin-Hamiltonian parameters of trivalent ytterbium in lead tungstate

    Indian Academy of Sciences (India)

    W-L Feng; X-M Li

    2011-01-01

    By using crystal-field theory, the optical spectra and spin-Hamiltonian parameters (abbr. SH parameters, i.e. the anisotropic factors $g_{\\|} g_{⊥}$, and hyperfine structure constants $A_{\\|}, A_{⊥}$) of 171Yb3+ and 173Yb3+ isotopes in the tetragonal PbWO4 are calculated. The theoretical results agree well with the experimental values. The crystal-field parameters and the signs of the hyperfine structure constants for both 171Yb3+ and 173Yb3+ isotopes are determined. The validities of the theoretical results are discussed.

  4. A Bloch equation approach to intensity dependent optical spectra of light harvesting complex II: excitation dependence of light harvesting complex II pump-probe spectra.

    Science.gov (United States)

    Richter, Marten; Renger, Thomas; Knorr, Andreas

    2008-01-01

    On the basis of the recent progress in the resolution of the structure of the antenna light harvesting complex II (LHC II) of the photosystem II, we propose a microscopically motivated theory to predict excitation intensity-dependent spectra. We show that optical Bloch equations provide the means to include all 2( N ) excited states of an oligomer complex of N coupled two-level systems and analyze the effects of Pauli Blocking and exciton-exciton annihilation on pump-probe spectra. We use LHC Bloch equations for 14 Coulomb coupled two-level systems, which describe the S (0) and S (1) level of every chlorophyll molecule. All parameter introduced into the Hamiltonian are based on microscopic structure and a quantum chemical model. The derived Bloch equations describe not only linear absorption but also the intensity dependence of optical spectra in a regime where the interplay of Pauli Blocking effects as well as exciton-exciton annihilation effects are important. As an example, pump-probe spectra are discussed. The observed saturation of the spectra for high intensities can be viewed as a relaxation channel blockade on short time scales due to Pauli blocking. The theoretical investigation is useful for the interpretation of the experimental data, if the experimental conditions exceed the low intensity pump limit and effects like strong Pauli Blocking and exciton-exciton annihilation need to be considered. These effects become important when multiple excitations are generated by the pump pulse in the complex.

  5. Optical function spectra and bandgap energy of Cu{sub 2}SnSe{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Choi, S. G., E-mail: sukgeun.choi@nrel.gov; Kang, J.; Beall, C.; Wei, S.-H.; Christensen, S. T.; Repins, I. L. [National Renewable Energy Laboratory, Golden, Colorado 80401 (United States); Li, J.; Haneef, H.; Podraza, N. J. [Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, University of Toledo, Toledo, Ohio 43606 (United States)

    2015-01-26

    We present the optical function spectra of Cu{sub 2}SnSe{sub 3} determined from 0.30 to 6.45 eV by spectroscopic ellipsometry (SE) at room temperature. We analyze the SE data using the Tauc-Lorentz model and obtain the direct-bandgap energy of 0.49 ± 0.02 eV, which is much smaller than the previously known value of 0.84 eV for the monoclinic-phase Cu{sub 2}SnSe{sub 3}. We also perform density-functional theory calculations to obtain the complex dielectric function data, and the results show good agreement with the experimental spectrum. Finally, we discuss the electronic origin of the main optical structures.

  6. Geometrical structure, multifractal spectra and localized optical modes of aperiodic Vogel spirals.

    Science.gov (United States)

    Trevino, Jacob; Liew, Seng Fatt; Noh, Heeso; Cao, Hui; Dal Negro, Luca

    2012-01-30

    We present a numerical study of the structural properties, photonic density of states and bandedge modes of Vogel spiral arrays of dielectric cylinders in air. Specifically, we systematically investigate different types of Vogel spirals obtained by the modulation of the divergence angle parameter above and below the golden angle value (≈137.507°). We found that these arrays exhibit large fluctuations in the distribution of neighboring particles characterized by multifractal singularity spectra and pair correlation functions that can be tuned between amorphous and random structures. We also show that the rich structural complexity of Vogel spirals results in a multifractal photonic mode density and isotropic bandedge modes with distinctive spatial localization character. Vogel spiral structures offer the opportunity to create novel photonic devices that leverage radially localized and isotropic bandedge modes to enhance light-matter coupling, such as optical sensors, light sources, concentrators, and broadband optical couplers.

  7. Optical Absorption Spectra and Intraband Dynamics in Terahertz-Driven Semiconductor Superlattice

    Institute of Scientific and Technical Information of China (English)

    MI Xian-Wu

    2004-01-01

    @@ We have theoretically investigated the optical absorption spectrum and intraband dynamics by subjecting a superlattice to both a terahertz (THz)-frequency driving field and an optical pulse by using an excitonic basis.In the presence of a THz dc field, the satellite structures in the absorption spectra are presented. The satellite structure is a result from the THz nonlinear dynamics of Wannier-Stark ladder excitons. On the other hand, the coherent intraband polarization is investigated. We find that the excitonic Bloch oscillation is driven by the THz field and yields an intraband polarization that continues to oscillate at times much longer than the intraband dephasing time. The temporal evolution of the slowly varying components of the intraband polarization is dependent on the THz frequency.

  8. Localization and fractal spectra of optical phonon modes in quasiperiodic structures

    Science.gov (United States)

    Anselmo, D. H. A. L.; Dantas, A. L.; Medeiros, S. K.; Albuquerque, E. L.; Freire, V. N.

    2005-04-01

    The dispersion relation and localization profile of confined optical phonon modes in quasiperiodic structures, made up of nitride semiconductor materials, are analyzed through a transfer-matrix approach. The quasiperiodic structures are characterized by the nature of their Fourier spectrum, which can be dense pure point (Fibonacci sequences) or singular continuous (Thue-Morse and Double-period sequences). These substitutional sequences are described in terms of a series of generations that obey peculiar recursion relations and/or inflation rules. We present a quantitative analysis of the localization and magnitude of the allowed band widths in the optical phonons spectra of these quasiperiodic structures, as well as how they scale as a function of the number of generations of the sequences.

  9. Infrared Spectra and Optical Constants of Astronomical Ices: II. Ethane and Ethylene

    CERN Document Server

    Hudson, R L; Moore, M H

    2015-01-01

    Infrared spectroscopic observations have established the presence of hydrocarbon ices on Pluto and other TNOs, but the abundances of such molecules cannot be deduced without accurate optical constants (n, k) and reference spectra. In this paper we present our recent measurements of near- and mid-infrared optical constants for ethane (C$_2$H$_6$) and ethylene (C$_2$H$_4$) in multiple ice phases and at multiple temperatures. As in our recent work on acetylene (C$_2$H$_2$), we also report new measurements of the index of refraction of each ice at 670 nm. Comparisons are made to earlier work where possible, and electronic versions of our new results are made available.

  10. Infrared Spectra and Optical Constants of Astronomical Ices: II. Ethane and Ethylene

    Science.gov (United States)

    Hudson, Reggie L.; Gerakines, Perry A.; Moore, M. H.

    2014-01-01

    Infrared spectroscopic observations have established the presence of hydrocarbon ices on Pluto and other TNOs, but the abundances of such molecules cannot be deduced without accurate optical constants (n, k) and reference spectra. In this paper we present our recent measurements of near- and mid-infrared optical constants for ethane (C2H6) and ethylene (C2H4) in multiple ice phases and at multiple temperatures. As in our recent work on acetylene (C2H2), we also report new measurements of the index of refraction of each ice at 670 nm. Comparisons are made to earlier work where possible, and electronic versions of our new results are made available.

  11. On the vibron nature in the system of two parallel macromolecular chains: The influence of interchain coupling

    Science.gov (United States)

    Čevizović, Dalibor; Ivić, Zoran; Galović, Slobodanka; Reshetnyak, Alexander; Chizhov, Alexei

    2016-06-01

    We studied the properties of the intramolecular vibrational excitation (vibron) at finite temperature in a system which consists of two parallel macromolecular chains. It was assumed that vibron interacts exclusively with dispersionless optical phonons and the whole system is considered to be in thermal equilibrium. Particular attention has been paid to the examination of the impact of the temperature and strength of the interchain coupling on the small polaron crossover. For that purpose we employed partial dressing method which enables the study of the degree of the phonon dressing of the vibron excitations in a wide area of system parameter space. We found that in the non-adiabatic regime the degree of dressing as a function of coupling constant continuously increases reflecting the smooth transition of the slightly dressed, practically free vibron, to a heavily dressed one: small polaron. As "adiabaticity" rises this transition becomes increasingly steeper, and finally, in the adiabatic limit, a discontinuous "jump" of the degree of dressing is observed. The interchain coupling manifests itself through the increase of the effective adiabatic parameter of the system.

  12. On the vibron nature in the system of two parallel macromolecular chains: The influence of interchain coupling

    Energy Technology Data Exchange (ETDEWEB)

    Čevizović, Dalibor, E-mail: cevizd@vinca.rs [University of Belgrade, “Vinča” Institute of Nuclear sciences, Laboratory for Theoretical and Condensed Matter Physics, P.O. BOX 522, 11001 Belgrade (Serbia); Ivić, Zoran [University of Belgrade, “Vinča” Institute of Nuclear sciences, Laboratory for Theoretical and Condensed Matter Physics, P.O. BOX 522, 11001 Belgrade (Serbia); Crete Center for Quantum Complexity and Nanotechnology, Department of Physics, University of Crete, P.O. Box 2208, 71003 Heraklion (Greece); National University of Science and Technology MISiS, Leninsky prosp. 4, Moscow 119049 (Russian Federation); Galović, Slobodanka [University of Belgrade, “Vinča” Institute of Nuclear sciences, Laboratory for Theoretical and Condensed Matter Physics, P.O. BOX 522, 11001 Belgrade (Serbia); Reshetnyak, Alexander [Institute of Strength Physics and Materials Science SB RAS, Tomsk 634055 (Russian Federation); Chizhov, Alexei [Joint Institute for Nuclear Research, Bogoliubov Laboratory of Theoretical Physics, Dubna 141980 (Russian Federation); Dubna International University, Dubna 141980 (Russian Federation)

    2016-06-01

    We studied the properties of the intramolecular vibrational excitation (vibron) at finite temperature in a system which consists of two parallel macromolecular chains. It was assumed that vibron interacts exclusively with dispersionless optical phonons and the whole system is considered to be in thermal equilibrium. Particular attention has been paid to the examination of the impact of the temperature and strength of the interchain coupling on the small polaron crossover. For that purpose we employed partial dressing method which enables the study of the degree of the phonon dressing of the vibron excitations in a wide area of system parameter space. We found that in the non-adiabatic regime the degree of dressing as a function of coupling constant continuously increases reflecting the smooth transition of the slightly dressed, practically free vibron, to a heavily dressed one: small polaron. As “adiabaticity” rises this transition becomes increasingly steeper, and finally, in the adiabatic limit, a discontinuous “jump” of the degree of dressing is observed. The interchain coupling manifests itself through the increase of the effective adiabatic parameter of the system.

  13. Large-scale segmentation errors in optical gratings and their unique effect onto optical scattering spectra

    Science.gov (United States)

    Heusinger, Martin; Flügel-Paul, Thomas; Zeitner, Uwe-Detlef

    2016-08-01

    In this paper, we analyze the influence of large-scale segmentation errors in the morphology of high-performance optical gratings. It is thus assumed that the optical grating under consideration (typical lateral extends S are 10-1000 mm) can be spatially decomposed into a great many but unique sub-segments (≪ S; typical extends are 10-100 μm). Any violation of the perfect periodicity will result in the generation of stray light, especially Rowland ghosts, which radiate into a small angular region around the grating's diffraction orders. In this paper, we focus on three different kinds of segmentation errors. On the one hand, there are statistic as well as deterministic alignment errors between otherwise perfect sub-segments. On the other hand, we analyze the effect of chirping of geometrical parameters, i.e., the groove width, within every sub-segment. Most importantly, we find that the particular type of imperfection results in a unique characteristic of the according stray light spectrum which thus acts as a fingerprint. We come to this conclusion on three different ways. First, we rely on a simple theoretical model that is based on scalar diffraction theory. Second, we have performed rigorous numerical simulations for a high aspect ratio purely dielectric spectrometer grating (period = {667} nm). Third, the very same grating was then fabricated by e-beam lithography and its stray light spectrum was measured with a purposely designed optical setup. Eventually, all different routes to analyze the problem turn out to be in very good agreement, and we are confident that stray light measurements can be used as an important tool in the detection of fabrication imperfections.

  14. Reference-free, high-resolution measurement method of timing jitter spectra of optical frequency combs

    Science.gov (United States)

    Kwon, Dohyeon; Jeon, Chan-Gi; Shin, Junho; Heo, Myoung-Sun; Park, Sang Eon; Song, Youjian; Kim, Jungwon

    2017-01-01

    Timing jitter is one of the most important properties of femtosecond mode-locked lasers and optical frequency combs. Accurate measurement of timing jitter power spectral density (PSD) is a critical prerequisite for optimizing overall noise performance and further advancing comb applications both in the time and frequency domains. Commonly used jitter measurement methods require a reference mode-locked laser with timing jitter similar to or lower than that of the laser-under-test, which is a demanding requirement for many laser laboratories, and/or have limited measurement resolution. Here we show a high-resolution and reference-source-free measurement method of timing jitter spectra of optical frequency combs using an optical fibre delay line and optical carrier interference. The demonstrated method works well for both mode-locked oscillators and supercontinua, with 2 × 10−9 fs2/Hz (equivalent to −174 dBc/Hz at 10-GHz carrier frequency) measurement noise floor. The demonstrated method can serve as a simple and powerful characterization tool for timing jitter PSDs of various comb sources including mode-locked oscillators, supercontinua and recently emerging Kerr-frequency combs; the jitter measurement results enabled by our method will provide new insights for understanding and optimizing timing noise in such comb sources. PMID:28102352

  15. Real-time Fourier transformation of lightwave spectra and application in optical reflectometry.

    Science.gov (United States)

    Malacarne, Antonio; Park, Yongwoo; Li, Ming; LaRochelle, Sophie; Azaña, José

    2015-12-14

    We propose and experimentally demonstrate a fiber-optics scheme for real-time analog Fourier transform (FT) of a lightwave energy spectrum, such that the output signal maps the FT of the spectrum of interest along the time axis. This scheme avoids the need for analog-to-digital conversion and subsequent digital signal post-processing of the photo-detected spectrum, thus being capable of providing the desired FT processing directly in the optical domain at megahertz update rates. The proposed concept is particularly attractive for applications requiring FT analysis of optical spectra, such as in many optical Fourier-domain reflectrometry (OFDR), interferometry, spectroscopy and sensing systems. Examples are reported to illustrate the use of the method for real-time OFDR, where the target axial-line profile is directly observed in a single-shot oscilloscope trace, similarly to a time-of-flight measurement, but with a resolution and depth of range dictated by the underlying interferometry scheme.

  16. Vibronic dispersion in the copper oxide superconductors

    Science.gov (United States)

    Goodenough, J. B.; Zhou, J.-S.

    1994-02-01

    Attempts to describe the normal-state electronic behavior of the copper oxide superconductors have been unable to reconcile the following observations: (i) a well-defined Fermi surface with a locus predicted by band theory, but having charge carriers of a sign predicted for a Mott-Hubbard splitting of the band; (ii) a change in sign of the carriers to that predicted by band theory, but without a significant change in the locus of the Fermi surface, on overdoping beyond the narrow superconductive compositional range; (iii) a remarkable stability of the narrow range of superconductive charge-carrier concentrations in the CuO2 sheets even in the presence of charge transfer from nonsuperconductive intergrowth layers; (iv) a dramatic sensitivity of the Néel temperature of the parent compound to oxidation of the CuO2 sheets, but the persistence of antiferromagnetic spin fluctuations into the superconductive compositions; and (v) unusual transport properties that cannot be treated within the Migdal approximation and are insensitive to high magnetic fields. To address this impasse, we propose a phenomenological polaron model based on the observation that the system must accommodate to the coexistence of ``ionic'' and ``covalent'' Cu-O bonding having different equilibrium Cu-O bond lengths. We designate this entity a correlation polaron. Covalent Cu-O bonding with molecular-orbital formation occurs within the polaron, which moves in a background of ionic Cu-O bonding. Vibronic coupling at the ``avoided crossover'' from ionic to covalent bonding allows diffusional motion of uncoupled polarons without any motional enthalpy in the mobility. At temperatures T>Tl>~300 K the polarons are uncoupled and move randomly; in the narrow superconductive compositional range they condense below Tl to form a distinguishable thermodynamic phase consisting of extended vibronic states. In this ``polaron liquid,'' a distinction between bonding and antibonding states within the polarons opens a

  17. Infrared Spectra and Optical Constants of Nitrile Ices Relevant to Titan's Atmosphere

    Science.gov (United States)

    Anderson, Carrie; Ferrante, Robert F.; Moore, W. James; Hudson, Reggie; Moore, Marla H.

    2011-01-01

    Spectra and optical constants of nitrile ices known or suspected to be in Titan?s atmosphere have been determined from 2.0 to 333.3 microns (approx.5000 to 30/cm). These results are relevant to the ongoing modeling of Cassini CIRS observations of Titan?s winter pole. Ices studied were: HCN, hydrogen cyanide; C2N2, cyanogen; CH3CN, acetonitrile; C2H5CN, propionitrile; and HC3N, cyanoacetylene. Optical constants were calculated, using Kramers-Kronig analysis, for each nitrile ice?s spectrum measured at a variety of temperatures, in both the amorphous- and crystalline phases. Spectra were also measured for many of the nitriles after quenching at the annealing temperature and compared with those of annealed ices. For each of these molecules we also measured the real component, n, of the refractive index for amorphous and crystalline phases at 670 nm. Several examples of the information contained in these new data sets and their usefulness in modeling Titan?s observed features will be presented (e.g., the broad emission feature at 160/cm; Anderson and Samuelson, 2011).

  18. Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra

    Science.gov (United States)

    Herrmann, Carmen; Ruud, Kenneth; Reiher, Markus

    2008-01-01

    In this work, we investigate whether the differential scattering of right- and left-circularly polarized light in peptide Raman optical activity spectra are uniquely dominated by the backbone conformation, or whether the configurations of the individual amino acid also play a significant role. This is achieved by calculating Raman optical activity spectra using density functional theory for four structurally related peptides with a common backbone conformation, but with different sequences of amino acid configurations. Furthermore, the ROA signals of the amide normal modes are decomposed into contributions from groups of individual atoms. It is found that the amino acid configuration has a considerable influence on the ROA peaks in the amide I, II, and III regions, although the local decomposition reveals that the side-chain atoms only contribute to those peaks directly in the case of the amide II vibrations. Furthermore, small changes in the amide normal modes may lead to large and irregular modifications in the ROA intensity differences, making it difficult to establish transferable ROA intensity differences even for structurally similar vibrations.

  19. VizieR Online Data Catalog: 4 AGN optical spectra (Simmonds+, 2016)

    Science.gov (United States)

    Simmonds, C.; Bauer, F. E.; Thuan, T. X.; Izotov, Y. I.; Stern, D.; Harrison, F. A.

    2016-11-01

    We targeted with dedicated Chandra observations the four most extreme ELGs reported by Izotov and Thuan (2008ApJ...687..133I) (J1025+1402, J1047+0739, J0045+1339, and J1222+3602). For completeness, we also report the results of archival Chandra observations for three weaker objects (J1536+3122, J0840+4707, and J1404+5423) in the parent Izotov et al. (2007ApJ...671.1297I) sample which also have broad Hα emission lines. New optical spectra for galaxies J0045+1339, J1025+1402, J1047+0739, and J1222+3602 were obtained using the Apache Point Observatory (APO) 3.5m telescope using the Dual Imaging Spectrograph (DIS) in both the blue and red wavelength ranges. The sources were observed on several occasions between 2007-2015. New optical spectra for galaxies J0045+1339 and J1222+3602 were obtained using the MODS instrument on the Large Binocular Telescope (LBT) on UT 2013 October 27 and UT 2015 May 18, respectively. (2 data files).

  20. Vibrational spectra and non linear optical proprieties of L-histidine oxalate: DFT studies

    Science.gov (United States)

    Ahmed, A. Ben; Elleuch, N.; Feki, H.; Abid, Y.; Minot, C.

    2011-08-01

    This paper presents the results of our calculations on the geometric parameters, vibrational spectra and hyperpolarizability of a nonlinear optical material L-histidine oxalate. Due to the lack of sufficiently precise information on geometric structure in literature, theoretical calculations were preceded by re-determination of the crystal X-ray structure. Single crystal of L-histidine oxalate has been growing by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in the non-Centro symmetric space group P2 12 12 1 of orthorhombic system. The FT-IR and Raman spectra of L-histidine oxalate were recorded and analyzed. The vibrational wave numbers were examined theoretical with the aid of Gaussian98 package of programs using the DFT//B3LYP/6-31G(d) level of theory. The data obtained from vibrational wave number calculations are used to assign vibrational bands obtained in IR and Raman spectroscopy of the studied compound. The geometrical parameters of the title compound are in agreement with the values of similar structures. To investigate microscopic second order non-linear optical NLO behaviour of the examined complex, the electric dipole μtot, the polarizability αtot and the hyperpolarizability βtot were computed using DFT//B3LYP/6-31G(d) method. According to our calculation, the title compound exhibits non-zero βtot value revealing microscopic second order NLO behaviour.

  1. Interaction between guest AgI and host zeolite FAU studied by optical spectra and EXAFS

    Science.gov (United States)

    Kodaira, T.; Kubota, T.; Okamoto, Y.; Koshizaki, N.

    2005-07-01

    AgI molecules were dilutely adsorbed into nano-cages of Na{}^+, K{}+ and Cs{}+ type FAU zeolites in order to understand the interaction between host zeolite and guest AgI. This interaction was investigated using optical absorption spectroscopy and extended X-ray absorption fine structure (EXAFS). The optical spectra strongly depend on the type of the alkali cations. Compared with the lowest absorption band of AgI molecules in gas phase, the spectra of AgI molecules adsorbed in the zeolite cages shifts to higher energy in the order of Cs{}^+, K{}^+, and Na{}^+. On the contrary, Ag-I bond lengths of adsorbed AgI molecules obtained from EXAFS were independent of the type of the alkali-cations. The bond length was very close to gas phase AgI molecules. Therefore, the interaction between AgI molecules and the zeolite, whose magnitude is Na{}+ > K{}+ > Cs{}^+, is important in the photo-excited electronic state.

  2. Calibration-free absolute quantification of optical absorption coefficients using acoustic spectra in 3D photoacoustic microscopy of biological tissue.

    Science.gov (United States)

    Guo, Zijian; Hu, Song; Wang, Lihong V

    2010-06-15

    Optical absorption is closely associated with many physiological important parameters, such as the concentration and oxygen saturation of hemoglobin, and it can be used to quantify the concentrations of nonfluorescent molecules. We propose a method to use acoustic spectra of photoacoustic signals to quantify the absolute optical absorption. This method is self-calibrating and thus insensitive to variations in the optical fluence. Factors such as system bandwidth and acoustic attenuation can affect the quantification but can be canceled by dividing the acoustic spectra measured at two optical wavelengths. Using optical-resolution photoacoustic microscopy, we quantified the absolute optical absorption of black ink samples with various concentrations. We also quantified both the concentration and oxygen saturation of hemoglobin in a live mouse in absolute units.

  3. Predicting ambient aerosol Thermal Optical Reflectance (TOR) measurements from infrared spectra: organic carbon

    Science.gov (United States)

    Dillner, A. M.; Takahama, S.

    2014-11-01

    Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, the organic carbon concentration is measured using thermal methods such as Thermal-Optical Reflectance (TOR) from quartz fiber filters. Here, methods are presented whereby Fourier Transform Infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE or Teflon) filters are used to accurately predict TOR OC. Transmittance FT-IR analysis is rapid, inexpensive, and non-destructive to the PTFE filters. To develop and test the method, FT-IR absorbance spectra are obtained from 794 samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites sampled during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to artifact-corrected TOR OC. The FTIR spectra are divided into calibration and test sets by sampling site and date which leads to precise and accurate OC predictions by FT-IR as indicated by high coefficient of determination (R2; 0.96), low bias (0.02 μg m-3, all μg m-3 values based on the nominal IMPROVE sample volume of 32.8 m-3), low error (0.08 μg m-3) and low normalized error (11%). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision and accuracy to collocated TOR measurements. FT-IR spectra are also divided into calibration and test sets by OC mass and by OM / OC which reflects the organic composition of the particulate matter and is obtained from organic functional group composition; this division also leads to precise and accurate OC predictions. Low OC concentrations have higher bias and normalized error due to TOR analytical errors and artifact correction errors, not due to the range of OC mass of the samples in the calibration set. However, samples with low OC mass can be used to predict samples with high OC mass indicating that the

  4. OPTICAL SPECTRA OF CANDIDATE INTERNATIONAL CELESTIAL REFERENCE FRAME (ICRF) FLAT-SPECTRUM RADIO SOURCES

    Energy Technology Data Exchange (ETDEWEB)

    Titov, O.; Stanford, Laura M. [Geoscience Australia, P.O. Box 378, Canberra, ACT 2601 (Australia); Johnston, Helen M.; Hunstead, Richard W. [Sydney Institute for Astronomy, School of Physics, University of Sydney, NSW 2006 (Australia); Pursimo, T. [Nordic Optical Telescope, Nordic Optical Telescope Apartado 474E-38700 Santa Cruz de La Palma, Santa Cruz de Tenerife (Spain); Jauncey, David L. [CSIRO Astronomy and Space Science, ATNF and Research School of Astronomy and Astrophysics, Australian National University, Canberra, ACT 2611 (Australia); Maslennikov, K. [Central Astronomical Observatory at Pulkovo, Pulkovskoye Shosse, 65/1, 196140, St. Petersburg (Russian Federation); Boldycheva, A., E-mail: oleg.titov@ga.gov.au [Ioffe Physical Technical Institute, 26 Polytekhnicheskaya, St. Petersburg, 194021 (Russian Federation)

    2013-07-01

    Continuing our program of spectroscopic observations of International Celestial Reference Frame (ICRF) sources, we present redshifts for 120 quasars and radio galaxies. Data were obtained with five telescopes: the 3.58 m European Southern Observatory New Technology Telescope, the two 8.2 m Gemini telescopes, the 2.5 m Nordic Optical Telescope (NOT), and the 6.0 m Big Azimuthal Telescope of the Special Astrophysical Observatory in Russia. The targets were selected from the International VLBI Service for Geodesy and Astrometry candidate International Celestial Reference Catalog which forms part of an observational very long baseline interferometry (VLBI) program to strengthen the celestial reference frame. We obtained spectra of the potential optical counterparts of more than 150 compact flat-spectrum radio sources, and measured redshifts of 120 emission-line objects, together with 19 BL Lac objects. These identifications add significantly to the precise radio-optical frame tie to be undertaken by Gaia, due to be launched in 2013, and to the existing data available for analyzing source proper motions over the celestial sphere. We show that the distribution of redshifts for ICRF sources is consistent with the much larger sample drawn from Faint Images of the Radio Sky at Twenty cm (FIRST) and Sloan Digital Sky Survey, implying that the ultra-compact VLBI sources are not distinguished from the overall radio-loud quasar population. In addition, we obtained NOT spectra for five radio sources from the FIRST and NRAO VLA Sky Survey catalogs, selected on the basis of their red colors, which yielded three quasars with z > 4.

  5. Dielectric function spectra and inter-band optical transitions in TlGaS{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Kawabata, Toshiyuki [Department of Physics and Electronics, Graduate School of Engineering, Osaka Prefecture University, Gakuen-cho 1-1, Nakaku, Sakai, Osaka 599-8531 (Japan); Shim, YongGu, E-mail: shim@pe.osakafu-u.ac.jp [Department of Physics and Electronics, Graduate School of Engineering, Osaka Prefecture University, Gakuen-cho 1-1, Nakaku, Sakai, Osaka 599-8531 (Japan); Wakita, Kazuki [Department of Electrical, Electronics and Computer Engineering, Chiba Institute of Technology, 2-17-1 Tsudanuma, Narashino 275-0016 (Japan); Mamedov, Nazim [Department of Ellipsometry, Institute of Physics, Azerbaijan National Academy of Sciences, H. Javid Ave. 33, Baku AZ-1143 (Azerbaijan)

    2014-11-28

    TlGaS{sub 2} with a quasi-two-dimensional structure has been accessed by spectroscopic ellipsometry over the 1.5–6.0 eV spectral range. A uniaxial approach applicable to monoclinic TlGaS{sub 2} at room temperature has been employed for ellipsometric data treatment. Principal components of the dielectric function tensor have then been retrieved. Inter-band optical transitions associated with the obtained dielectric function have been determined by using standard critical point analysis. The transitions have been assigned within the electronic band structure obtained for TlGaS{sub 2} from calculations based on density functional theory. - Highlights: • We investigate the dielectric function spectra of TlGaS{sub 2}. • Inter-band optical transition energies are extracted by critical point analysis. • The electronic band structure and the dielectric functions of TlGaS{sub 2} are calculated. • The electronic band states related to the optical transitions are assigned.

  6. Optical and Near-infrared Spectra of σ Orionis Isolated Planetary-mass Objects

    Science.gov (United States)

    Zapatero Osorio, M. R.; Béjar, V. J. S.; Peña Ramírez, K.

    2017-06-01

    We have obtained low-resolution optical (0.7-0.98 μm) and near-infrared (1.11-1.34 μm and 0.8-2.5 μm) spectra of 12 isolated planetary-mass candidates (J = 18.2-19.9 mag) of the 3 Myr σ Orionis star cluster with the aim of determining the spectroscopic properties of very young, substellar dwarfs and assembling a complete cluster mass function. We have classified our targets by visual comparison with high- and low-gravity standards and by measuring newly defined spectroscopic indices. We derived L0-L4.5 and M9-L2.5 using high- and low-gravity standards, respectively. Our targets reveal clear signposts of youth, thus corroborating their cluster membership and planetary masses (6-13 M Jup). These observations complete the σ Orionis mass function by spectroscopically confirming the planetary-mass domain to a confidence level of ˜75%. The comparison of our spectra with BT-Settl solar metallicity model atmospheres yields a temperature scale of 2350-1800 K and a low surface gravity of log g ≈ 4.0 [cm s-2], as would be expected for young planetary-mass objects. We discuss the properties of the cluster’s least-massive population as a function of spectral type. We have also obtained the first optical spectrum of S Ori 70, a T dwarf in the direction of σ Orionis. Our data provide reference optical and near-infrared spectra of very young L dwarfs and a mass function that may be used as templates for future studies of low-mass substellar objects and exoplanets. The extrapolation of the σ Orionis mass function to the solar neighborhood may indicate that isolated planetary-mass objects with temperatures of ˜200-300 K and masses in the interval 6-13 M Jup may be as numerous as very low-mass stars.

  7. Vibronic coupling explains the ultrafast carotenoid-to-bacteriochlorophyll energy transfer in natural and artificial light harvesters

    CERN Document Server

    Perlík, Václav; Cranston, Laura J; Cogdell, Richard J; Lincoln, Craig N; Savolainen, Janne; Šanda, František; Mančal, Tomáš; Hauer, Jürgen

    2015-01-01

    The initial energy transfer in photosynthesis occurs between the light-harvesting pigments and on ultrafast timescales. We analyze the carotenoid to bacteriochlorophyll energy transfer in LH2 Marichromatium purpuratum as well as in an artificial light-harvesting dyad system by using transient grating and two-dimensional electronic spectroscopy with 10 fs time resolution. We find that F\\"orster-type models reproduce the experimentally observed 60 fs transfer times, but overestimate coupling constants, which leads to a disagreement with both linear absorption and electronic 2D-spectra. We show that a vibronic model, which treats carotenoid vibrations on both electronic ground and excited state as part of the system's Hamiltonian, reproduces all measured quantities. Importantly, the vibronic model presented here can explain the fast energy transfer rates with only moderate coupling constants, which are in agreement with structure based calculations. Counterintuitively, the vibrational levels on the carotenoid el...

  8. Spectral scalability and optical spectra of fractal multilayer structures: FDTD analysis

    Science.gov (United States)

    Simsek, Sevket; Palaz, Selami; Mamedov, Amirullah M.; Ozbay, Ekmel

    2017-01-01

    An investigation of the optical properties and band structures for the conventional and Fibonacci photonic crystals (PCs) based on SrTiO3 and Sb2Te3 is made in the present research. Here, we use one-dimensional SrTiO3- and Sb2Te3-based layers. We have theoretically calculated the photonic band structure and transmission spectra of SrTiO3- and Sb2Te3-based PC superlattices. The position of minima in the transmission spectrum correlates with the gaps obtained in the calculation. The intensity of the transmission depths is more intense in the case of higher refractive index contrast between the layers.

  9. Quick analysis of optical spectra to quantify epidermal melanin and papillary dermal blood content of skin.

    Science.gov (United States)

    Jacques, Steven L

    2015-04-01

    This paper presents a practical approach for assessing the melanin and blood content of the skin from total diffuse reflectance spectra, R(λ), where λ is wavelength. A quick spectral analysis using just three wavelengths (585 nm, 700 nm and 800 nm) is presented, based on the 1985 work of Kollias and Baquer who documented epidermal melanin of skin using the slope of optical density (OD) between 620 nm and 720 nm. The paper describes the non-rectilinear character of such a quick analysis, and shows that almost any choice of two wavelengths in the 600-900 range can achieve the characterization of melanin. The extrapolation of the melanin slope to 585 nm serves as a baseline for subtraction from the OD (585 nm) to yield a blood perfusion score. Monte Carlo simulations created spectral data for a skin model with epidermis, papillary dermis and reticular dermis to illustrate the analysis.

  10. Squeezing spectra from s-ordered quasiprobability distributions. Application to dispersive optical bistability

    CERN Document Server

    Garcia-Ferrer, F V; De Valcarcel, G J; Roldan, E; Garcia-Ferrer, Ferran V.; Perez-Arjona, Isabel; Valcarcel, German J. de; Roldan, Eugenio

    2005-01-01

    It is well known that the squeezing spectrum of the field exiting a nonlinear cavity can be directly obtained from the fluctuation spectrum of normally ordered products of creation and annihilation operators of the cavity mode. In this article we show that the output field squeezing spectrum can be derived also by combining the fluctuation spectra of any pair of s-ordered products of creation and annihilation operators. The interesting result is that the spectrum obtained in this way from the linearized Langevin equations is exact, and this occurs in spite of the fact that no s-ordered quasiprobability distribution verifies a true Fokker-Planck equation, i.e., the Langevin equations used for deriving the squeezing spectrum are not exact. The (linearized) intracavity squeezing obtained from any s-ordered distribution is also exact. These results are exemplified in the problem of dispersive optical bistability.

  11. Infrared Spectra and Optical Constants of Astronomical Ices: I. Amorphous and Crystalline Acetylene

    Science.gov (United States)

    Hudson, R. L.; Ferrante, R. F.; Moore, M. H.

    2013-01-01

    Here we report recent measurements on acetylene (C2H2) ices at temperatures applicable to the outer Solar System and the interstellar medium. New near- and mid-infrared data, including optical constants (n, k), absorption coefficients (alpha), and absolute band strengths (A), are presented for both amorphous and crystalline phases of C2H2 that exist below 70 K. Comparisons are made to earlier work. Electronic versions of the data are made available, as is a computer routine to use our reported n and k values to simulate the observed IR spectra. Suggestions are given for the use of the data and a comparison to a spectrum of Makemake is made.

  12. 2 μm mid-infrared optical spectra of Tm~(3+)-doped germanium gallate glasses

    Institute of Scientific and Technical Information of China (English)

    XIA Haiping; LIN Qiongfei; ZHANG Jianli; ZHANG Qinyuan

    2009-01-01

    Glasses with the composition of 65GeO_2-12Ga_2O_3-10BaO-8Li_2O-5La_2O_3(molar ratio) doped with 1.526 wt.%, 3.006 wt.%, 5.836 wt.%, 11.028 wt.%, and 15.678 wt.% Tm2O3, respectively, were fabricated by conventional melting method. According to the absorption spectra and the Judd-Ofelt theory, the J-O strength parameters (Ω_2,Ω_4,Ω_6) were calculated, with which the radiative transition probabilities,branching ratios and radiative lifetimes were obtained. The infrared emission spectra (with 808 nm LD excitation) at~1.47 and~1.8 μm of various concentrations of Tm3+-doped glasses were studied. The emission intensity at~1.8 μm reached to the maximum when the Tm2O3-doping concentration was near to be~3.006 wt.% (1.0 mol.%), and then decreased as doping concentration increased further. The mechanism of the fluorescence intensity change was explained with the cross-relaxation effect and the concentration quenching effect of Tm~(3+). Meanwhile, according to McCumber theory, the absorption and emission cross-sections corresponding to the ~3F_4→~3H_6 transitions of Tm~(3+) at 1.8 μm was obtained. For Tm3+-doped germanate glasses, the maximum emission cross-section reached a value higher than that re-ported for fluorozircoaluminate glasses. It is expected to be a favorable candidate host for~2.0 μm mid-inflated laser because the glass shows favorable optical spectra.

  13. 2 μm mid-infrared optical spectra of Tm3+-doped germanium gallate glasses

    Institute of Scientific and Technical Information of China (English)

    XIA; Haiping

    2009-01-01

    Glasses with the composition of 65GeO212Ga2O3-10BaO-8Li2O-5La2O3(molar ratio) doped with 1.526 wt.%, 3.006 wt.%, 5.836 wt.%, 11.028 wt.%, and 15.678 wt.% Tm2O3, respectively, were fabricated by conventional melting method. According to the absorption spectra and the Judd-Ofelt theory, the J-O strength parameters (Ω2,Ω4, Ω6) were calculated, with which the radiative transition probabilities,branching ratios and radiative lifetimes were obtained. The infrared emission spectra (with 808 nm LD excitation) at~1.47 and~1.8 μm of various concentrations of Tm3+-doped glasses were studied. The emission intensity at~1.8 μm reached to the maximum when the Tm2O3-doping concentration was near to be~3.006 wt.% (1.0 mol.%), and then decreased as doping concentration increased further. The mechanism of the fluorescence intensity change was explained with the cross-relaxation effect and the concentration quenching effect of Tm3+. Meanwhile, according to McCumber theory, the absorption and emission cross-sections corresponding to the 3F4→3H6 transitions of Tm3+ at 1.8 μm was obtained. For Tm3+-doped germanate glasses, the maximum emission cross-section reached a value higher than that re-ported for fluorozircoaluminate glasses. It is expected to be a favorable candidate host for~2.0 μm mid-inflated laser because the glass shows favorable optical spectra.

  14. Vibrational spectra and non linear optical proprieties of L-histidine oxalate: DFT studies.

    Science.gov (United States)

    Ben Ahmed, A; Elleuch, N; Feki, H; Abid, Y; Minot, C

    2011-08-01

    This paper presents the results of our calculations on the geometric parameters, vibrational spectra and hyperpolarizability of a nonlinear optical material L-histidine oxalate. Due to the lack of sufficiently precise information on geometric structure in literature, theoretical calculations were preceded by re-determination of the crystal X-ray structure. Single crystal of L-histidine oxalate has been growing by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in the non-Centro symmetric space group P2(1)2(1)2(1) of orthorhombic system. The FT-IR and Raman spectra of L-histidine oxalate were recorded and analyzed. The vibrational wave numbers were examined theoretical with the aid of Gaussian98 package of programs using the DFT//B3LYP/6-31G(d) level of theory. The data obtained from vibrational wave number calculations are used to assign vibrational bands obtained in IR and Raman spectroscopy of the studied compound. The geometrical parameters of the title compound are in agreement with the values of similar structures. To investigate microscopic second order non-linear optical NLO behaviour of the examined complex, the electric dipole μ(tot), the polarizability α(tot) and the hyperpolarizability β(tot) were computed using DFT//B3LYP/6-31G(d) method. According to our calculation, the title compound exhibits non-zero β(tot) value revealing microscopic second order NLO behaviour. Crown Copyright © 2011. Published by Elsevier B.V. All rights reserved.

  15. Crystal studies, vibrational spectra and non-linear optical properties of L-histidine chloride monohydrate.

    Science.gov (United States)

    Ben Ahmed, A; Feki, H; Abid, Y; Boughzala, H; Minot, C

    2010-01-01

    This paper presents the results of our calculations on the geometric parameters, vibrational spectra and hyperpolarizability of a non-linear optical material L-histidine chloride monohydrate. Due to the lack of sufficiently precise information on geometric parameters available in literature, theoretical calculations were preceded by re-determination of the crystal X-ray structure. Single crystal of L-histidine chloride monohydrate has been growing by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in the non-Centro-symmetric space group P2(1)2(1)2(1) of orthorhombic system. IR spectrum has been recorded in the range [400-4000 cm(-1)]. All the experimental vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our calculations. The optimized geometric bond lengths and bond angles obtained by using DFT//B3LYP/6-31G (d) method show a good agreement with the experimental data. The calculated vibrational spectra are in well agreement with the experimental one. To investigate microscopic second-order non-linear optical NLO behavior of the examined complex, the electric dipole mu, the polarizability alpha and the hyperpolarizability beta were computed using DFT//B3LYP/6-31G (d) method. The time-dependent density functional theory (TD-DFT) was employed to descript the molecular electron structure of the title compound using the B3LYP/6-31G (d) method. According to our calculations, L-histidine chloride monohydrate exhibits non-zero beta value revealing microscopic second-order NLO behavior. Copyright 2009 Elsevier B.V. All rights reserved.

  16. Crystal studies, vibrational spectra and non-linear optical properties of L-histidine chloride monohydrate

    Science.gov (United States)

    Ahmed, A. Ben; Feki, H.; Abid, Y.; Boughzala, H.; Minot, C.

    2010-01-01

    This paper presents the results of our calculations on the geometric parameters, vibrational spectra and hyperpolarizability of a non-linear optical material L-histidine chloride monohydrate. Due to the lack of sufficiently precise information on geometric parameters available in literature, theoretical calculations were preceded by re-determination of the crystal X-ray structure. Single crystal of L-histidine chloride monohydrate has been growing by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in the non-Centro-symmetric space group P2 12 12 1 of orthorhombic system. IR spectrum has been recorded in the range [400-4000 cm -1]. All the experimental vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our calculations. The optimized geometric bond lengths and bond angles obtained by using DFT//B3LYP/6-31G (d) method show a good agreement with the experimental data. The calculated vibrational spectra are in well agreement with the experimental one. To investigate microscopic second-order non-linear optical NLO behavior of the examined complex, the electric dipole μ, the polarizability α and the hyperpolarizability β were computed using DFT//B3LYP/6-31G (d) method. The time-dependent density functional theory (TD-DFT) was employed to descript the molecular electron structure of the title compound using the B3LYP/6-31G (d) method. According to our calculations, L-histidine chloride monohydrate exhibits non-zero β value revealing microscopic second-order NLO behavior.

  17. Optical spectra of radio planetary nebulae in the large Magellanic Cloud

    Directory of Open Access Journals (Sweden)

    Payne J.L.

    2008-01-01

    Full Text Available We present 11 spectra from 12 candidate radio sources co-identified with known planetary nebulae (PNe in the Large Magellanic Cloud (LMC. Originally found in Australia Telescope Compact Array (ATCA LMC surveys at 1.4, 4.8 and 8.64 GHz and confirmed by new high resolution ATCA images at 6 and 3 cm (4' /2' , these complement data recently presented for candidate radio PNe in the Small Magellanic Cloud (SMC. Their spectra were obtained using the Radcliff 1.9-meter telescope in Sutherland (South Africa. All of the optical PNe and radio candidates are within 2' and may represent a population of selected radio bright sample only. Nebular ionized masses of these objects are estimated to be as high as 1.8 Mfi, supporting the idea that massive PNe progenitor central stars lose much of their mass in the asymptotic giant branch (AGB phase or prior. We also identify a sub-population (33% of radio PNe candidates with prominent ionized iron emission lines.

  18. Optical Spectra of Radio Planetary Nebulae in the Large Magellanic Cloud

    Directory of Open Access Journals (Sweden)

    Payne, J. L.

    2008-12-01

    Full Text Available We present 11 spectra from 12 candidate radio sources co-identified with known planetary nebulae (PNe in the Large Magellanic Cloud (LMC. Originally found in Australia Telescope Compact Array (ATCA LMC surveys at 1.4, 4.8 and 8.64~GHz and confirmed by new high resolution ATCA images at 6 and 3~cm (4arcsec/2arcsec, these complement data recently presented for candidate radio PNe in the Small Magellanic Cloud (SMC. Their spectra were obtained using the Radcliffe 1.9-meter telescope in Sutherland (South Africa. All of the optical PNe and radio candidates are within 2arcsec and may represent a population of selected radio bright sample only. Nebular ionized masses of these objects are estimated to be as high as 1.8~$M_odot$, supporting the idea that massive PNe progenitor central stars lose much of their mass in the asymptotic giant branch (AGB phase or prior. We also identify a sub-population (33\\% of radio PNe candidates with prominent ionized iron emission lines.

  19. Vibronic coupling effect on circular dichroism spectrum: Carotenoid-retinal interaction in xanthorhodopsin

    Science.gov (United States)

    Fujimoto, Kazuhiro J.; Balashov, Sergei P.

    2017-03-01

    The role of vibronic coupling of antenna carotenoid and retinal in xanthorhodopsin (XR) in its circular dichroism (CD) spectrum is examined computationally. A vibronic exciton model combined with a transition-density-fragment interaction (TDFI) method is developed, and applied to absorption and CD spectral calculations of XR. The TDFI method is based on the electronic Coulomb and exchange interactions between transition densities for individual chromophores [K. J. Fujimoto, J. Chem. Phys. 137, 034101 (2012)], which provides a quantitative description of electronic coupling energy. The TDFI calculation reveals a dominant contribution of the Coulomb interaction to the electronic coupling energy and a negligible contribution of the exchange interaction, indicating that the antenna function of carotenoid results from the Förster type of excitation-energy transfer, not from the Dexter one. The calculated absorption and CD spectra successfully reproduce the main features of the experimental results, which allow us to investigate the mechanism of biphasic CD spectrum observed in XR. The results indicate that vibronic coupling between carotenoid and retinal plays a significant role in the shape of the CD spectrum. Further analysis reveals that the negative value of electronic coupling directly contributes to the biphasic shape of CD spectrum. This study also reveals that the C6—C7 bond rotation of salinixanthin is not the main factor for the biphasic CD spectrum although it gives a non-negligible contribution to the spectral shift. The present method is useful for analyzing the molecular mechanisms underlying the chromophore-chromophore interactions in biological systems.

  20. Communication: Vibrational and vibronic coherences in the two dimensional spectroscopy of coupled electron-nuclear motion

    Energy Technology Data Exchange (ETDEWEB)

    Albert, Julian; Falge, Mirjam; Hildenbrand, Heiko; Engel, Volker [Universität Würzburg, Institut für Physikalische und Theoretische Chemie, Emil-Fischer-Str. 42, Campus Nord, Am Hubland, 97074 Würzburg (Germany); Gomez, Sandra; Sola, Ignacio R. [Departamento de Quimica Fisica, Universidad Complutense, 28040 Madrid (Spain)

    2015-07-28

    We theoretically investigate the photon-echo spectroscopy of coupled electron-nuclear quantum dynamics. Two situations are treated. In the first case, the Born-Oppenheimer (adiabatic) approximation holds. It is then possible to interpret the two-dimensional (2D) spectra in terms of vibrational motion taking place in different electronic states. In particular, pure vibrational coherences which are related to oscillations in the time-dependent third-order polarization can be identified. This concept fails in the second case, where strong non-adiabatic coupling leads to the breakdown of the Born-Oppenheimer-approximation. Then, the 2D-spectra reveal a complicated vibronic structure and vibrational coherences cannot be disentangled from the electronic motion.

  1. The manifestation of optical centers in UV-Vis absorption and luminescence spectra of white blood human cells

    Science.gov (United States)

    Terent'yeva, Yu G.; Yashchuk, V. M.; Zaika, L. A.; Snitserova, O. M.; Losytsky, M. Yu

    2016-12-01

    A white blood human cells spectral investigation is presented. The aim of this series of experiments was to obtain and analyze the absorption and luminescence (fluorescence and phosphorescence) spectra at room temperature and at 78 K of newly isolated white blood human cells and their organelles. As a result the optical centers and possible biochemical components that form the studied spectra where identified. Also the differences between the spectra of abnormal cells (B-cell chronic lymphocytic leukemia BCLL) and normal ones were studied for the whole cells and individual organelles.

  2. Photoinduced processes in riboflavin: superposition of pi pi*-n pi* states by vibronic coupling, transfer of vibrational coherence, and population dynamics under solvent control.

    Science.gov (United States)

    Weigel, Alexander; Dobryakov, Alexander L; Veiga, Manoel; Pérez Lustres, J Luis

    2008-11-27

    Femtosecond dynamics of riboflavin, the parent chromophore of biological blue-light receptors, was measured by broadband transient absorption and stationary optical spectroscopy in polar solution. Rich photochemistry is behind the small spectral changes observed: (i) loss of oscillator strength around time zero, (ii) sub-picosecond (ps) spectral relaxation of stimulated emission (SE), and (iii) coherent vibrational motion along a' (in-) and a'' (out-of-plane) modes. Loss of oscillator strength is deduced from the differences in the time-zero spectra obtained in water and DMSO, with stationary spectroscopy and fluorescence decay measurements providing additional support. The spectral difference develops faster than the time resolution (20 fs) and is explained by formation of a superposition state between the optically active (1pi pi*) S1 and closely lying dark (1n pi*) states via vibronic coupling. Subsequent spectral relaxation involves decay of weak SE in the blue, 490 nm, together with rise and red shift of SE at 550 nm. The process is controlled by solvation (characteristic times 0.6 and 0.8 ps in water and DMSO, respectively). Coherent oscillations for a' and a'' modes show up in different regions of the SE band. a'' modes emerge in the blue edge of the SE and dephase faster than solvation. In turn, a' oscillations are found in the SE maximum and dephase on the solvation timescale. The spectral distribution of coherent oscillations according to mode symmetry is used to assign the blue edge of the SE band to a 1n pi*-like state (A''), whereas the optically active 1pi pi* (A') state emits around the SE maximum. The following model comes out: optical excitation occurs to the Franck-Condon pi pi* state, a pi pi*-n pi* superposition state is formed on an ultrafast timescale, vibrational coherence is transferred from a' to a'' modes by pi pi*-n pi* vibronic coupling, and subsequent solvation dynamics alters the pi pi*/n pi* population ratio.

  3. IR Spectra of Nano- and Macro-Crystals: the Overriding Importance of Optical Path

    Science.gov (United States)

    Hofmeister, A. M.; Rosen, L. J.; Speck, A. K.

    2000-03-01

    To clarify the effect of optical path, infrared (IR) absorption spectra were collected from nanocrystals of SiC and structurally related AlN and TiB2, and from commercial bulk samples using thin film, powder dispersion and single crystal methods. Crystals of 5-10 nm that were individually encapsulated in salt and subsequently pressed into thin films give identical features to those from thin films of the bulk sample (grain size >1 μm), which removes all possibility of a matrix effect, and negates the importance of grain size below a micron. Shifts in peak position for SiC samples are shown to relate to optical path, and are such that the β- and α- polymorphs can be distinguished. The shifts arise because peaks have finite widths and hence small frequency increments can have widely different absorption coefficient for the intense Si-C stretch. The high absorption coefficient serves as a filter for particulate dimensions perpendicular to the propagation of light.

  4. Optical phonon spectra of CdS crosslinked sulfonate polystyrene nanocomposites

    Science.gov (United States)

    Govani, Jayesh; Manciu, Felicia; Ortiz-Ón, S., , Col; Espe, Matthew; Ziolo, Ronald

    2007-03-01

    We have used IR transmission and FT-Raman spectroscopy to study optically active phonon modes of CdS nanoparticles synthesized in sulfonated polystyrene resin and obtained information about the morphology, crystallinity, and surface interactions. The dominant feature in the far-infrared region of CdS/polystyrene nanocomposites spectra is a sharp peak centered at 255 cm-1, which could be assigned to the transversal optical mode at the L edge of the Brillouin zone of CdS nanoparticles. Also, this vibrational line, based on theoretical core-shell model calculation, could be attributed to the presence of a very thin CdS shell layer. HRTEM images of the CdS nanocomposites show CdS nanoparticles of about 2.5 nm aligned in rows or strings on the polymer surface. Amorphous CdS is also present and may be seen surrounding the nanocrystalline regions. Complementary solid state ^113Cd NMR analysis will be presented as well.

  5. Detection of rapid radivariability of Radio Objects with Continuous Optical Spectra

    Science.gov (United States)

    Pustilnik, S. A.

    The results of the search for rapid variability (characteristic time of > 1 day) in centimeter range using RATAN-600 in 14 radio objects with continuous optical spectra are given. In 9 of them, namely 0109+224, 0139-097, 0300+471, 0306+102, 0754+100, 0818-128, 0823-223, 1034-293 and 1538+149, the rapid variability is detected at wavelengths either 3.9 or 8.2 cm with the confidence probability alpha > 0.98. The conclusion is reached on the close correlation of the presence of rapid radiovariability and the relative power of the non-thermal optical continuum. It is noted the the search for interstellar scintillations in centimeter range in the studied objects during the periods of their rapid variability could test the hypothesis about belonging these objects to the extragalactic class of BL Lac type objects. The proposals are expressed on the necessety of more carefull and complex investigation of the phenomenon of rapid variability.

  6. Predicting ambient aerosol thermal-optical reflectance (TOR) measurements from infrared spectra: organic carbon

    Science.gov (United States)

    Dillner, A. M.; Takahama, S.

    2015-03-01

    Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, organic carbon is measured from a quartz fiber filter that has been exposed to a volume of ambient air and analyzed using thermal methods such as thermal-optical reflectance (TOR). Here, methods are presented that show the feasibility of using Fourier transform infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE or Teflon) filters to accurately predict TOR OC. This work marks an initial step in proposing a method that can reduce the operating costs of large air quality monitoring networks with an inexpensive, non-destructive analysis technique using routinely collected PTFE filter samples which, in addition to OC concentrations, can concurrently provide information regarding the composition of organic aerosol. This feasibility study suggests that the minimum detection limit and errors (or uncertainty) of FT-IR predictions are on par with TOR OC such that evaluation of long-term trends and epidemiological studies would not be significantly impacted. To develop and test the method, FT-IR absorbance spectra are obtained from 794 samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least-squares regression is used to calibrate sample FT-IR absorbance spectra to TOR OC. The FTIR spectra are divided into calibration and test sets by sampling site and date. The calibration produces precise and accurate TOR OC predictions of the test set samples by FT-IR as indicated by high coefficient of variation (R2; 0.96), low bias (0.02 μg m-3, the nominal IMPROVE sample volume is 32.8 m3), low error (0.08 μg m-3) and low normalized error (11%). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision to collocated TOR measurements. FT-IR spectra are also

  7. Predicting ambient aerosol Thermal Optical Reflectance (TOR) measurements from infrared spectra: elemental carbon

    Science.gov (United States)

    Dillner, A. M.; Takahama, S.

    2015-06-01

    Elemental carbon (EC) is an important constituent of atmospheric particulate matter because it absorbs solar radiation influencing climate and visibility and it adversely affects human health. The EC measured by thermal methods such as Thermal-Optical Reflectance (TOR) is operationally defined as the carbon that volatilizes from quartz filter samples at elevated temperatures in the presence of oxygen. Here, methods are presented to accurately predict TOR EC using Fourier Transform Infrared (FT-IR) absorbance spectra from atmospheric particulate matter collected on polytetrafluoroethylene (PTFE or Teflon) filters. This method is similar to the procedure tested and developed for OC in prior work (Dillner and Takahama, 2015). Transmittance FT-IR analysis is rapid, inexpensive, and non-destructive to the PTFE filter samples which are routinely collected for mass and elemental analysis in monitoring networks. FT-IR absorbance spectra are obtained from 794 filter samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to collocated TOR EC measurements. The FTIR spectra are divided into calibration and test sets. Two calibrations are developed, one which is developed from uniform distribution of samples across the EC mass range (Uniform EC) and one developed from a~uniform distribution of low EC mass samples (EC TOR EC samples in the same mass range and an estimate of the minimum detection limit (MDL) that is on par with TOR EC MDL. For all samples, this hybrid approach leads to precise and accurate TOR EC predictions by FT-IR as indicated by high coefficient of variation (R2; 0.96), no bias (0.00 μg m-3, concentration value based on the nominal IMPROVE sample volume of 32.8 m-3), low error (0.03 μg m-3) and reasonable normalized error (21 %). These performance metrics can be achieved with various degrees of spectral pretreatment

  8. Calculation of optical and K pre-edge absorption spectra for ferrous iron of distorted sites in oxide crystals

    Science.gov (United States)

    Vercamer, Vincent; Hunault, Myrtille O. J. Y.; Lelong, Gérald; Haverkort, Maurits W.; Calas, Georges; Arai, Yusuke; Hijiya, Hiroyuki; Paulatto, Lorenzo; Brouder, Christian; Arrio, Marie-Anne; Juhin, Amélie

    2016-12-01

    Advanced semiempirical calculations have been performed to compute simultaneously optical absorption and K pre-edge x-ray absorption spectra of Fe2 + in four distinct site symmetries found in minerals. The four symmetries, i.e., a distorted octahedron, a distorted tetrahedron, a square planar site, and a trigonal bipyramidal site, are representative of the Fe2 + sites found in crystals and glasses. A particular attention has been paid to the definition of the p -d hybridization Hamiltonian which occurs for noncentrosymmetric symmetries in order to account for electric dipole transitions. For the different sites under study, an excellent agreement between calculations and experiments was found for both optical and x-ray absorption spectra, in particular in terms of relative intensities and energy positions of electronic transitions. To our knowledge, these are the first calculations of optical absorption spectra on Fe2 + placed in such diverse site symmetries, including centrosymmetric sites. The proposed theoretical model should help to interpret the features of both the optical absorption and the K pre-edge absorption spectra of 3 d transition metal ions and to go beyond the usual fingerprint interpretation.

  9. Quantum dynamics of a vibronically coupled linear chain using a surrogate Hamiltonian approach.

    Science.gov (United States)

    Lee, Myeong H; Troisi, Alessandro

    2016-06-07

    Vibronic coupling between the electronic and vibrational degrees of freedom has been reported to play an important role in charge and exciton transport in organic photovoltaic materials, molecular aggregates, and light-harvesting complexes. Explicitly accounting for effective vibrational modes rather than treating them as a thermal environment has been shown to be crucial to describe the effect of vibronic coupling. We present a methodology to study dissipative quantum dynamics of vibronically coupled systems based on a surrogate Hamiltonian approach, which is in principle not limited by Markov approximation or weak system-bath interaction, using a vibronic basis. We apply vibronic surrogate Hamiltonian method to a linear chain system and discuss how different types of relaxation process, intramolecular vibrational relaxation and intermolecular vibronic relaxation, influence population dynamics of dissipative vibronic systems.

  10. Application of normalized biomass size spectra to laser optical plankton counter net intercomparisons of zooplankton distributions

    Science.gov (United States)

    Herman, A. W.; Harvey, M.

    2006-05-01

    The optical plankton counter (OPC) and recently the laser OPC (LOPC) have been used primarily in two measurement applications: (1) identification of specific zooplankton species and (2) changes in zooplankton community structure using size-based spectral measurements. The normalized biomass size spectra (NBSS) are one representation of the size-based approach. The present study is based on utilizing the NBSS to describe the conditions or characteristics of the zooplankton community that allow a reasonable intercomparison of net samples and LOPC measurements made simultaneously for data collected during two oceanographic cruises carried out in the Lower Estuary and the Gulf of St. Lawrence in spring 2001 and 2002, respectively. NBSS linear slopes plankton material such as diatom aggregates and gelatinous material (present during or immediately following blooms) that are less present in nets and are not intercomparable with LOPC measurements. Conversely, slopes >-0.7, or more "blue water" conditions, indicate the potential for reasonable intercomparison of the two methods. This observation applies to smaller-sized zooplankton such as copepodites of Calanus spp. with equivalent spherical diameter gelatinous material and reasonable intercomparisons between LOPC and net were obtained for both sampling years. The LOPC signals produced by Calanus spp. (IV-VI) were larger and more easily separated.

  11. Circumstellar C2, CN, and CH+ in the optical spectra of post-AGB stars

    CERN Document Server

    Bakker, E J; Waters, L B F M; Schoenmaker, T; Bakker, Eric J.; Dishoeck, Ewine F. van; Schoenmaker, Ton

    1996-01-01

    We present optical high-resolution spectra of a sample of sixteen post-AGB stars and IRC +10216. Of the post-AGB stars, ten show C2 Phillips and Swan and CN Red System absorption, one CH+ emission, one CH+ absorption, and four without any molecules. We find typically Trot=43-399, 155-202, and 18-50 K, log N = 14.90-15.57, 14.35, and 15.03-16.47 cm-2 for C2, CH+, and CN respectively, and 0.620. The presence of C2 and CN absorption is correlated with cold dust (Tdust300K). All objects with the unidentified 21mum emission feature exhibit C2 and CN absorption, but not all objects with C2 and CN detections exhibit a 21mum feature. The derived expansion velocity, ranging from 5 to 44 km/s, is the same as that derived from CO millimeter line emission. This unambiguously proves that these lines are of circumstellar origin and are formed in the AGB ejecta (circumstellar shell expelled during the preceding AGB phase). Furthermore there seems to be a relation between the C2 molecular column density and the expansion vel...

  12. Comparative Analysis of SN 2012dn Optical Spectra: Days -14 to +114

    CERN Document Server

    Parrent, J T; Fesen, R A; Parker, S; Bianco, F B; Dilday, B; Sand, D; Valenti, S; Vinkó, J; Berlind, P; Challis, P; Milisavljevic, D; Sanders, N; Marion, G H; Wheeler, J C; Brown, P; Calkins, M L; Friesen, B; Kirshner, R; Pritchard, T; Quimby, R; Roming, P

    2016-01-01

    SN 2012dn is a super-Chandrasekhar mass candidate in a purportedly normal spiral (SAcd) galaxy, and poses a challenge for theories of type Ia supernova diversity. Here we utilize the fast and highly parameterized spectrum synthesis tool, SYNAPPS, to estimate relative expansion velocities of species inferred from optical spectra obtained with six facilities. As with previous studies of normal SN Ia, we find that both unburned carbon and intermediate mass elements are spatially coincident within the ejecta near and below 14,000 km/s. Although the upper limit on SN 2012dn's peak luminosity is comparable to some of the most luminous normal SN Ia, we find a progenitor mass exceeding ~1.6 Msun is not strongly favored by leading merger models since these models do not accurately predict spectroscopic observations of SN 2012dn and more normal events. In addition, a comparison of light curves and host-galaxy masses for a sample of literature and Palomar Transient Factory SN Ia reveals a diverse distribution of SN Ia s...

  13. Extremely Red Quasars from SDSS, BOSS and WISE: Classification of Optical Spectra

    CERN Document Server

    Ross, Nicholas P; Zakamska, Nadia L; Richards, Gordon T; Villforth, Carolin; Strauss, Michael A; Greene, Jenny E; Alexandroff, Rachael; Brandt, W Niel; Liu, Guilin; Myers, Adam D; Paris, Isabelle; Schneider, Donald P

    2014-01-01

    Quasars with extremely red colours are an interesting population that can test ideas about quasar evolution as well as orientation and geometric effects in the so-called AGN unified model. To identify such a population we search the quasar catalogs of the Sloan Digital Sky Survey (SDSS), the Baryon Oscillation Spectroscopic Survey (BOSS) and the Wide-Field Infrared Survey Explorer (WISE) for quasars with extremely high infrared-to-optical ratios. We identify 65 objects with r(AB)-W4(Vega)>14 mag (i.e., F_nu(22um)/F_nu(r) > ~1000). This sample spans a redshift range of 0.282.6 objects that are detected in the W4-band but not W1 or W2 (i.e., "W1W2-dropouts"). The SDSS/BOSS spectra show that the majority of the objects are reddened Type 1 quasars, Type 2 quasars (both at low and high redshift) or objects with deep low-ionization broad absorption lines (BALs) that suppress the observed r-band flux. In addition, we identify a class of Type 1 permitted broad-emission line objects at z~2-3 which are characterized by...

  14. An optical study of amorphous (Se80Te20)100-xGex thin films using their transmission spectra

    Science.gov (United States)

    Mainika; Sharma, Pankaj; Katyal, S. C.; Thakur, Nagesh

    2008-12-01

    Optical constants (refractive index and extinction coefficient) have been studied for a-(Se80Te20)100-xGex (x = 0, 2, 4, 6) thin films using transmission spectra in the wavelength range 500 2500 nm. It is observed from optical transmission measurements that the optical energy gap (Eg) increases while the refractive index (n) and the extinction coefficient (k) decrease with the incorporation of Ge in the Se Te system. The increase in the optical energy gap is interpreted by correlating the optical energy gap with the decrease in electronegativity and increase in the heat of atomization (Hs). The dispersion of the refractive index is discussed in terms of the single-oscillator Wemple DiDomenico model.

  15. Photodissociation of carbon dioxide in singlet valence electronic states. II. Five state absorption spectrum and vibronic assignment

    Science.gov (United States)

    Grebenshchikov, Sergy Yu.

    2013-06-01

    The absorption spectrum of CO2 in the wavelength range 120-160 nm is analyzed by means of quantum mechanical calculations performed using vibronically coupled potential energy surfaces of five singlet valence electronic states and the coordinate dependent transition dipole moment vectors. The thermally averaged spectrum, calculated for T = 190 K via Boltzmann averaging of optical transitions from many initial rotational states, accurately reproduces the experimental spectral envelope, consisting of a low and a high energy band, the positions of the absorption maxima, their FWHMs, peak intensities, and frequencies of diffuse structures in each band. Contributions of the vibronic interactions due to Renner-Teller coupling, conical intersections, and the Herzberg-Teller effect are isolated and the calculated bands are assigned in terms of adiabatic electronic states. Finally, diffuse structures in the calculated bands are vibronically assigned using wave functions of the underlying resonance states. It is demonstrated that the main progressions in the high energy band correspond to consecutive excitations of the pseudorotational motion along the closed loop of the CI seam, and progressions differ in the number of nodes along the radial mode perpendicular to the closed seam. Irregularity of the diffuse peaks in the low energy band is interpreted as a manifestation of the carbene-type "cyclic" OCO minimum.

  16. Modeling of electromagnetic wave propagation and spectra of optical excitations in complex media using 4x4 matrix formalism

    CERN Document Server

    Rogers, P D; Sirenko, A A

    2011-01-01

    Using 4x4 matrix formalism we analyzed electromagnetic wave propagation and Jones matrix components for reflectivity and transmittivity in bi-anisotropic materials. Analytic formulas for complex reflection and transmission coefficients for bi-anisotropic materials in both semi-infinite and thin-film configurations have been derived. The obtained results are applicable for analysis of the optical spectra of multiferroic crystals and metamaterials. The Adjusted Oscillator Strength Matching Condition (AOSM) for hybrid magnetic- and electric-dipole excitations in anisotropic multiferroics is derived for oblique angles of incidence. Mueller Matrices are used to simulate spectra of magneto-electric and chiral excitations and methods to distinguish them are discussed.

  17. Vibronic coupling in asymmetric bichromophores: Experimental investigation of diphenylmethane-d{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Pillsbury, Nathan R.; Kidwell, Nathanael M.; Nebgen, Benjamin; Slipchenko, Lyudmila V.; Zwier, Timothy S., E-mail: david.plusquellic@nist.gov, E-mail: zwier@purdue.edu [Department of Chemistry, Purdue University, West Lafayette, Indiana 47907-2084 (United States); Douglass, Kevin O.; Plusquellic, David F., E-mail: david.plusquellic@nist.gov, E-mail: zwier@purdue.edu [Quantum Electronics and Photonics Division, Physical Measurement Laboratory, National Institute of Standards and Technology, Boulder, Colorado 80305-3328 (United States); Cable, John R. [Department of Chemistry and Center for Photochemical Sciences, Bowling Green State University, Bowling Green, Ohio 43403-0213 (United States)

    2014-08-14

    Vibrationally and rotationally resolved electronic spectra of diphenylmethane-d{sub 5} (DPM-d{sub 5}) are reported in the isolated-molecule environment of a supersonic expansion. While small, the asymmetry induced by deuteration of one of the aromatic rings is sufficient to cause several important effects that change the principle mechanism of vibronic coupling between the close-lying S{sub 1} and S{sub 2} states, and spectroscopic signatures such coupling produces. The splitting between S{sub 1} and S{sub 2} origins is 186 cm{sup −1}, about 50% greater than its value in DPM-d{sub 0} (123 cm{sup −1}), and an amount sufficient to bring the S{sub 2} zero-point level into near-resonance with the v = 1 level in the S{sub 1} state of a low-frequency phenyl flapping mode, ν{sub R} = 191 cm{sup −1}. Dispersed fluorescence spectra bear clear evidence that Δv(R) = 1 Herzberg-Teller coupling dominates the near-resonant internal mixing between the S{sub 1} and S{sub 2} manifolds. The fluorescence into each pair of Franck-Condon active ring modes shows an asymmetry that suggests incorrectly that the S{sub 1} and S{sub 2} states may be electronically localized. From rotationally resolved studies, the S{sub 0} and S{sub 1} states have been well-fit to asymmetric rotor Hamiltonians while the S{sub 2} state is perturbed and not fit. The transition dipole moment (TDM) orientation of the S{sub 1} state is nearly perpendicular to the C{sub 2} symmetry axes with 66(2)%:3(1)%:34(2)% a:b:c hybrid-type character while that of the S{sub 2} origin contains 50(10)% a:c-type (S{sub 1}) and 50(10)% b-type (S{sub 2}) character. A model is put forward that explains qualitatively the TDM compositions and dispersed emission patterns without the need to invoke electronic localization. The experimental data discussed here serve as a foundation for a multi-mode vibronic coupling model capable of being applied to asymmetric bichromophores, as presented in the work of B. Nebgen and L. V

  18. Vibronic interactions in NO 3: from the 2E' origin region to the NO + O 2 reactive channel

    Science.gov (United States)

    Valachovic, L.; Riehn, C.; Mikhaylichenko, K.; Wittig, C.

    1996-08-01

    LIF spectra of expansion-cooled NO 3 in the region 595-666 nm reveal vibronic interactions responsible for 2E' radiationless decay. A hierarchy of coupling strengths is suggested. Due the large atomic masses, tunneling results in small unimolecular decomposition rates below the NO + O 2 barrier on the 2A' 2 ground potential surface. These have been observed via their quenching of long-lived NO 3 fluorescence, and rates as small as 3 × 10 4 s -1 are reported. This is 5 orders of magnitude smaller than the rate just above the barrier, which had been determined previously by using the ultrafast pump-probe technique.

  19. A novel measuring method for arbitrary optical vortex by three spiral spectra

    Energy Technology Data Exchange (ETDEWEB)

    Ni, Bo [School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 (China); Guo, Lana [School of Electronics and Information, Guangdong Polytechnic Normal University, Guangzhou 510665 (China); Yue, Chengfeng [School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 (China); Tang, Zhilie, E-mail: tangzhl@scnu.edu.cn [School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 (China)

    2017-02-26

    In this letter, the topological charge of non-integer vortices determined by three arbitrary spiral spectra is theoretically demonstrated for the first time. Based on the conclusion, a novel method to measure non-integer vortices is presented. This method is applicable not only to arbitrary non-integer vortex but also to arbitrary integer vortex. - Highlights: • Different non-integer vortices cannot have three spiral spectra is demonstrated. • Relationship between the non-integer topological charge and the spiral spectra is presented. • Topological charge of non-integer vortices can be determined by three arbitrary spiral spectra.

  20. The Type Ic SN 2007gr: a census of the ejecta from late-time optical-infrared spectra

    CERN Document Server

    Mazzali, P A; Valenti, S; Kotak, R; Hunter, D

    2010-01-01

    Nebular spectra of Supernovae (SNe) offer an unimpeded view of the inner region of the ejecta, where most nucleosynthesis takes place. Optical spectra cover most, but not all of the emitting elements, and therefore offer only a partial view of the products of the explosion. Simultaneous optical-infrared spectra, on the other hand, contain emission lines of all important elements, from C and O through to the Intermediate Mass Elements (IME) Mg, Si, S, Ca, and to Fe and Ni. In particular, Si and S are best seen in the IR. The availability of IR data makes it possible to explore in greater detail the results of the explosion. SN\\,2007gr is the first Type Ic SN for which such data are available. Modelling the spectra with a NLTE code reveals that the inner ejecta contain $\\sim 1 \\Msun$ of material within a velocity of $\\approx 4500$\\,\\kms. %The spectrum is powered by \\Nifs, in an amount ($0.076 \\Msun$) consistent with that %derived from the early-time data. The same mass of \\Nifs\\ derived from the light curve pea...

  1. The peculiar optical-UV X-ray spectra of the X-ray weak quasar PG 0043+039

    CERN Document Server

    Kollatschny, W; Zetzl, M; Santos-Lleó, M; Rodríguez-Pascual, P M; Ballo, L; Talavera, A

    2016-01-01

    The object PG 0043+039 has been identified as a broad absorption line (BAL) quasar based on its UV spectra. However, this optical luminous quasar has not been detected before in deep X-ray observations, making it the most extreme X-ray weak quasar known today. This study aims to detect PG 0043+039 in a deep X-ray exposure. The question is what causes the extreme X-ray weakness of PG 0043+039? Does PG 0043+039 show other spectral or continuum peculiarities? We took simultaneous deep X-ray spectra with XMM-Newton, far-ultraviolet (FUV) spectra with the Hubble Space Telescope (HST) and optical spectra of PG 0043+039 with the Hobby-Eberly Telescope (HET) and Southern African Large Telescope (SALT) in July, 2013. We have detected PG 0043+039 in our X-ray exposure taken in 2013. We presented our first results in a separate paper (Kollatschny et al. 2015). PG 0043+039 shows an extreme {\\alpha}_ox gradient ({\\alpha}_ox =-2.37). Furthermore, we were able to verify an X-ray flux of this source in a reanalysis of the X-...

  2. Nonlinear optical spectra having characteristics of Fano interferences in coherently coupled lowest exciton biexciton states in semiconductor quantum dots

    Directory of Open Access Journals (Sweden)

    Hideki Gotoh

    2014-10-01

    Full Text Available Optical nonlinear effects are examined using a two-color micro-photoluminescence (micro-PL method in a coherently coupled exciton-biexciton system in a single quantum dot (QD. PL and photoluminescence excitation spectroscopy (PLE are employed to measure the absorption spectra of the exciton and biexciton states. PLE for Stokes and anti-Stokes PL enables us to clarify the nonlinear optical absorption properties in the lowest exciton and biexciton states. The nonlinear absorption spectra for excitons exhibit asymmetric shapes with peak and dip structures, and provide a distinct contrast to the symmetric dip structures of conventional nonlinear spectra. Theoretical analyses with a density matrix method indicate that the nonlinear spectra are caused not by a simple coherent interaction between the exciton and biexciton states but by coupling effects among exciton, biexciton and continuum states. These results indicate that Fano quantum interference effects appear in exciton-biexciton systems at QDs and offer important insights into their physics.

  3. Optical Absorption Spectra and Excitons of Dye-Substrate Interfaces: Catechol on TiO2(110).

    Science.gov (United States)

    Mowbray, Duncan John; Migani, Annapaola

    2016-06-14

    Optimizing the photovoltaic efficiency of dye-sensitized solar cells (DSSC) based on staggered gap heterojunctions requires a detailed understanding of sub-band gap transitions in the visible from the dye directly to the substrate's conduction band (CB) (type-II DSSCs). Here, we calculate the optical absorption spectra and spatial distribution of bright excitons in the visible region for a prototypical DSSC, catechol on rutile TiO2(110), as a function of coverage and deprotonation of the OH anchoring groups. This is accomplished by solving the Bethe-Salpeter equation (BSE) based on hybrid range-separated exchange and correlation functional (HSE06) density functional theory (DFT) calculations. Such a treatment is necessary to accurately describe the interfacial level alignment and the weakly bound charge transfer transitions that are the dominant absorption mechanism in type-II DSSCs. Our HSE06 BSE spectra agree semiquantitatively with spectra measured for catechol on anatase TiO2 nanoparticles. Our results suggest deprotonation of catechol's OH anchoring groups, while being nearly isoenergetic at high coverages, shifts the onset of the absorption spectra to lower energies, with a concomitant increase in photovoltaic efficiency. Further, the most relevant bright excitons in the visible region are rather intense charge transfer transitions with the electron and hole spatially separated in both the [110] and [001] directions. Such detailed information on the absorption spectra and excitons is only accessible via periodic models of the combined dye-substrate interface.

  4. Modulating the vibronic correlation in 2D superconductor by electric field

    Science.gov (United States)

    Kazempour, Ali; Morshedloo, Toktam

    2017-04-01

    Superconductivity in the extreme two-dimensional atomic layers has been suffered because of the strong affection dimensionality confinement on electron-phonon binding. Here, using first-principles method, we study the effect of applied perpendicular and parallel electric field on the strength of phonon renormalization and electron-phonon coupling in bi-layer MgB2 as a known 2D superconductor. The changes of phonon frequency and line-width demonstrate that important E2 g optical modes are strongly sensitive to the applied parallel electric field which directs to sharp reduction of vibronic coupling. Whereas, we show that perpendicular electric field modulates the system to the strong-coupling superconductor and predict the enhancement of critical temperature Tc . Our study opens up the use of electric filed to probe and measure the variation amount of electron-phonon renormalization as a gauge in 2D superconductivity.

  5. Optical Spectra of Candidate International Celestial Reference Frame (ICRF) Flat-spectrum Radio Sources. III.

    Science.gov (United States)

    Titov, O.; Pursimo, T.; Johnston, Helen M.; Stanford, Laura M.; Hunstead, Richard W.; Jauncey, David L.; Zenere, Katrina A.

    2017-04-01

    In extending our spectroscopic program, which targets sources drawn from the International Celestial Reference Frame (ICRF) Catalog, we have obtained spectra for ˜160 compact, flat-spectrum radio sources and determined redshifts for 112 quasars and radio galaxies. A further 14 sources with featureless spectra have been classified as BL Lac objects. Spectra were obtained at three telescopes: the 3.58 m European Southern Observatory New Technology Telescope, and the two 8.2 m Gemini telescopes in Hawaii and Chile. While most of the sources are powerful quasars, a significant fraction of radio galaxies is also included from the list of non-defining ICRF radio sources.

  6. Laser-induced fluorescence and optical reflection spectra of Japanese natural dyes on silk

    OpenAIRE

    Miyoshi, Tadaki; Matsuda, Yasunori

    1987-01-01

    Fluorescence spectra under nitrogen-laser excitation were measured for silk cloth dyed with Japanese natural dyes. An identification of the dyes on silk was carried out using a laser-induced fluorescence (LIF) technique since dyed cloth has a characteristic fluorescence spectra. Moreover, it is possible to identify dyes on faded cloth and on cloth prepared by a combination dyeing using two kinds of dyes. The LIF technique can identify dyes on cloth which is difficult to identify using the ref...

  7. Pulsed Cathodoluminescence Spectra of Solid Oxides with Low Concentrations of Optically-Active Impurities

    CERN Document Server

    Kozlov, V A; Pestovskii, N V; Petrov, A A; Savinov, S Yu; Zavartsev, Yu D; Zavertyaev, M V; Zagumenniy, A I

    2016-01-01

    Pulsed cathodoluminescence (PCL) spectra of ultra-pure SiO2, GeO2, SnO2, TiO2, La2O3, Y2O3, Sc2O3, CaCO3 powders and {\\alpha}-quartz, Ca:YVO4, LiNbO3 and Sc:LiNbO3 crystals were studied under the same experimental conditions. It was found that PCL spectra of SiO2, SnO2, GeO2, TiO2, La2O3 and CaCO3 powders contain a common band with maximum intensity at 500 nm, PCL spectra of samples Y2O3, Sc2O3, PbWO4 and Ca:YVO4 contain a common band at 490 nm and PCL spectra of LiNbO3 and Sc:LiNbO3 crystals contain a common band at 507 nm. It was found that the average intensity of the PCL spectra and position of the maximum intensity of these common bands depend on the type of a band gap transition of the material. We suppose that these common bands have the same origin in PCL spectra of all the materials studied and are related to recombination of O2--O-oxygen complexes. These complexes appear in the vicinities of anionic and cationic vacancies, where the geometry and orientation of coordination polyhedrons are violated d...

  8. Optical archival spectra of blazar candidates of uncertain type in the 3$^{rd}$ Fermi Large Area Telescope Catalog

    CERN Document Server

    Crespo, N Álvarez; D'Abrusco, R; Landoni, M; Masetti, N; Chavushyan, V; Jiménez-Bailón, E; La Franca, F; Milisavljevic, D; Paggi, A; Patiño-Álvarez, V; Ricci, F; Smith, Howard A

    2016-01-01

    Despite the fact that blazars constitute the rarest class among active galactic nuclei (AGNs) they are the largest known population of associated $\\gamma$-ray sources. Many of the $\\gamma$-ray objects listed in the Fermi-Large Area Telescope Third Source catalog (3FGL) are classified as blazar candidates of uncertain type (BCUs), either because they show multifrequency behaviour similar to blazars but lacking optical spectra in the literature, or because the quality of such spectra is too low to confirm their nature. Here we select, out of 585 BCUs in the 3FGL, 42 BCUs which we identify as probable blazars by their WISE infrared colors and which also have optical spectra that are available in the Sloan Digital Sky Survey (SDSS) and/or Six-Degree Field Galaxy Survey Database (6dFGS). We confirm the blazar nature of all of the sources. We furthermore conclude that 28 of them are BL Lacs, 8 are radio-loud quasars with flat radio spectrum and 6 are BL Lac whose emission is dominated by their host galaxy.

  9. Optical archival spectra of blazar candidates of uncertain type in the 3rd Fermi Large Area Telescope Catalog

    Science.gov (United States)

    Álvarez Crespo, N.; Massaro, F.; D'Abrusco, R.; Landoni, M.; Masetti, N.; Chavushyan, V.; Jiménez-Bailón, E.; La Franca, F.; Milisavljevic, D.; Paggi, A.; Patiño-Álvarez, V.; Ricci, F.; Smith, Howard A.

    2016-09-01

    Despite the fact that blazars constitute the rarest class among active galactic nuclei (AGNs) they are the largest known population of associated γ-ray sources. Many of the γ-ray objects listed in the Fermi-Large Area Telescope Third Source catalog (3FGL) are classified as blazar candidates of uncertain type (BCUs), either because they show multifrequency behavior similar to blazars but lacking optical spectra in the literature, or because the quality of such spectra is too low to confirm their nature. Here we select, out of 585 BCUs in the 3FGL, 42 BCUs which we identify as probable blazars by their WISE infrared colors and which also have optical spectra that are available in the Sloan Digital Sky Survey (SDSS) and/or Six-Degree Field Galaxy Survey Database (6dFGS). We confirm the blazar nature of all of the sources. We furthermore conclude that 28 of them are BL Lacs, 8 are radio-loud quasars with flat radio spectrum and 6 are BL Lac whose emission is dominated by their host galaxy.

  10. A generalized method for discriminating thermodynamic phase and retrieving cloud optical thickness and effective radius using transmitted shortwave radiance spectra

    Directory of Open Access Journals (Sweden)

    S. E. LeBlanc

    2014-06-01

    Full Text Available A new retrieval scheme for cloud optical thickness, effective radius, and thermodynamic phase was developed for ground-based measurements of cloud shortwave spectral transmittance. 15 parameters were derived to quantify spectral variations in shortwave transmittance due to absorption and scattering of liquid water and ice clouds, manifested by shifts in spectral slopes, curvatures, maxima, and minima. To retrieve cloud optical thickness and effective particle radius a weighted least square fit that matched the modeled parameters was applied. The measurements for this analysis were made with a ground-based Solar Spectral Flux Radiometer (SSFR in Boulder, Colorado, between May 2012 and January 2013. We compared the cloud optical thickness and effective radius from the new retrieval to two other retrieval methods. By using multiple spectral features, we find a closer fit (with a root mean square difference over the entire spectra of 3.1% for a liquid water cloud and 5.9% for an ice cloud between measured and modeled spectra compared to two other retrieval methods, which diverge by a root-mean-square of up to 6.4% for a liquid water cloud and 22.5% for an ice cloud. The new retrieval introduced here has an average uncertainty in effective radius (±1.2 μm smaller by factor of at least 2.5 than two other methods when applied to an ice cloud.

  11. Orientation and Optical Polarized Spectra (380–900 nm of Methylene Blue Crystals on a Glass Surface

    Directory of Open Access Journals (Sweden)

    Maja D. Milošević

    2013-01-01

    Full Text Available The crystallographic directions of the crystal toward the vector of polarized light can accurately be positioned, so the information that we gain from polarized spectra can be consistently interpreted according to known crystal structure. The orientation and optical properties of the methylene blue (MB crystals were analyzed by XRD, XRPD, and polarized VIS-NIR spectroscopy. Cationic dye, MB, was polymerized into crystals on a glass slate. The blue color crystals showed pronounced dichroism, twin lamellar structure and bladed to fibrous habit. According to XRD data, [010] direction lies perpendicular to the crystal surface, so we recognized it as (0k0 face, while [100] and [001] directions coincide with crystal elongation and crystal thickness respectively. In this paper, the polarized spectra of MB crystal are presented, measured with the aim of acquisition of referent values, which could be helpful for the identification of MB molecular aggregation.

  12. Lines of Circumstellar C2, CN, and CH$^+$ in the Optical Spectra of Post-Agb Stars

    CERN Document Server

    Bakker, E J; Van Dishoeck, E F; Bakker, Eric J.; Lambert, David L.; Dishoeck, Ewine F. van

    1996-01-01

    Recent optical spectra of post-AGB stars show the presence of C2, CN, and CH+ originating in the circumstellar shell. We present here new, higher resolution spectra which provide constraints on the physical parameters and information on the line profiles. An empirical curve of growth for the C2 Phillips and CN Red system lines in the spectrum of HD 56126 yields b = 0.50 (+0.59, -0.23) km/s. CH+ (0,0) emission lines in the spectrum of the Red Rectangle have been resolved with a FWHM approx 8.5 pm 0.8 km/s. The circumstellar CN lines of IRAS 08005--2356 are resolved into two separate components with a velocity separation of Delta v = 5.7 pm 2.0 km/s. The line profiles of CN of HD 235858 have not been resolved.

  13. Theoretical investigations of the optical and EPR spectra for trivalent cerium and ytterbium ions in orthorhombic YF3 crystal

    Science.gov (United States)

    Liu, Hong-Gang; Zheng, Wen-Chen

    2016-09-01

    The optical spectra and electron paramagnetic resonance (EPR) parameters (g factors and hyperfine structure constants A) for trivalent cerium and ytterbium ions in YF3 crystal with orthorhombic structure are investigated together by the complete diagonalization (of energy matrix) method (CDM). The obtained results are in reasonable agreement with the experimental ones. More importantly, two magnetically nonequivalent centers in YF3 crystal observed in EPR experiments are confirmed and ascribed to their specific positions in a unit cell by our calculations based on superposition model (SPM) analysis. Such identification of local sites with different magnetic properties would help us to understand not only the EPR spectra and magnetic susceptibility of other lanthanide ions doped in crystals with the same structure as YF3 but also the energy transfer scheme between two lanthanide ions occupying such two sites. All results are discussed carefully.

  14. Optical Spectra of Ultracool Dwarfs with the Southern African Large Telescope

    CERN Document Server

    Koen, C; Väisänen, P; Koen, T

    2016-01-01

    New spectra of 81 ultracool dwarfs (spectral types M7 and later) are discussed. Spectral classifications of 49 objects are available in the literature, while 32 objects are newly classified. The known spectral types were used to test an automated classification scheme, which relies primarily on template fitting, supplemented by matching of spectral indices calibrated against the template spectra. An attempt was made to quantify the uncertainty in the spectral types, which is generally better than two subclasses. Objects for which spectral types differ by more than one subclass from the literature classifications are discussed individually. Discrepancies between automated classifications based on respectively template fitting and spectral index matching, may be useful for flagging objects with unusual spectra. Aside from the 32 first-time classifications, alternative classifications are presented for 32 previously classified dwarfs. Very large (equivalent width greater than 130 \\AA) H$\\alpha$ flares are report...

  15. A new method for detecting velocity shifts and distortions between optical spectra

    CERN Document Server

    Evans, Tyler M

    2013-01-01

    Recent quasar spectroscopy from the VLT and Keck telescopes suggests that fundamental constants may not actually be constant. To better confirm or refute this result, systematic errors between telescopes must be minimized. We present a new method to directly compare spectra of the same object and measure any velocity shifts between them. This method allows for the discovery of wavelength-dependent velocity shifts between spectra, i.e. velocity distortions, that could produce spurious detections of cosmological variations in fundamental constants. This "direct comparison" method has several advantages over alternative techniques: it is model-independent (cf. line-fitting approaches), blind, in that spectral features do not need to be identified beforehand, and it produces meaningful uncertainty estimates for the velocity shift measurements. In particular, we demonstrate that, when comparing echelle-resolution spectra with unresolved absorption features, the uncertainty estimates are reliable for signal-to-nois...

  16. Structure Prediction of Self-Assembled Dye Aggregates from Cryogenic Transmission Electron Microscopy, Molecular Mechanics, and Theory of Optical Spectra.

    Science.gov (United States)

    Friedl, Christian; Renger, Thomas; Berlepsch, Hans V; Ludwig, Kai; Schmidt Am Busch, Marcel; Megow, Jörg

    2016-09-01

    Cryogenic transmission electron microscopy (cryo-TEM) studies suggest that TTBC molecules self-assemble in aqueous solution to form single-walled tubes with a diameter of about 35 Å. In order to reveal the arrangement and mutual orientations of the individual molecules in the tube, we combine information from crystal structure data of this dye with a calculation of linear absorbance and linear dichroism spectra and molecular dynamics simulations. We start with wrapping crystal planes in different directions to obtain tubes of suitable diameter. This set of tube models is evaluated by comparing the resulting optical spectra with experimental data. The tubes that can explain the spectra are investigated further by molecular dynamics simulations, including explicit solvent molecules. From the trajectories of the most stable tube models, the short-range ordering of the dye molecules is extracted and the optimization of the structure is iteratively completed. The final structural model is a tube of rings with 6-fold rotational symmetry, where neighboring rings are rotated by 30° and the transition dipole moments of the chromophores form an angle of 74° with respect to the symmetry axis of the tube. This model is in agreement with cryo-TEM images and can explain the optical spectra, consisting of a sharp red-shifted J-band that is polarized parallel to to the symmetry axis of the tube and a broad blue-shifted H-band polarized perpendicular to this axis. The general structure of the homogeneous spectrum of this hybrid HJ-aggregate is described by an analytical model that explains the difference in redistribution of oscillator strength inside the vibrational manifolds of the J- and H-bands and the relative intensities and excitation energies of those bands. In addition to the particular system investigated here, the present methodology can be expected to aid the structure prediction for a wide range of self-assembled dye aggregates.

  17. Optical absorption spectra as a useful tool to find parameters of deep impurity centers in semiconductors.

    Science.gov (United States)

    Makhniy, Viktor P; Horley, Paul P; Kinzerskaya, Oksana V; Stets, Elena V

    2014-04-01

    We analyze physical models accounting for deep-level conduction band transitions to describe impurity absorption spectra in tetrahedral-structured semiconductors. The investigations were carried out for ZnSe crystals doped with transition metals (Ti, V, Cr, Mn, Fe, Co, Ni) from a vapor phase. It was shown that the impurities provide acceptor centers with ground state energy offset by 0.3-0.6 eV from the edge of the conduction band, forming long-wave bands in the absorption spectra of the materials studied.

  18. Structural characterization of astaxanthin aggregates as revealed by analysis and simulation of optical spectra

    Science.gov (United States)

    Lu, Liping; Hu, Taoping; Xu, Zhigang

    2017-10-01

    Carotenoids can self-assemble in hydrated polar solvents to form J- or H-type aggregates, inducing dramatic changes in photophysical properties. Here, we measured absorption and emission spectra of astaxanthin in ethanol-water solution using ultraviolet-visible and fluorescence spectrometers. Two types of aggregates were distinguished in mixed solution at different water contents by absorption spectra. After addition of water, all probed samples immediately formed H-aggregates with maximum blue shift of 31 nm. In addition, J-aggregate was formed in 1:3 ethanol-water solution measured after an hour. Based on Frenkel exciton model, we calculated linear absorption and emission spectra of these aggregates to describe aggregate structures in solution. For astaxanthin, experimental results agreed well with the fitted spectra of H-aggregate models, which consisted of tightly packed stacks of individual molecules, including hexamers, trimers, and dimers. Transition moment of single astaxanthin in ethanol was obtained by Gaussian 09 program package to estimate the distance between molecules in aggregates. Intermolecular distance of astaxanthin aggregates ranges from 0.45 nm to 0.9 nm. Fluorescence analysis showed that between subbands, strong exciton coupling induced rapid relaxation of H-aggregates. This coupling generated larger Stokes shift than monomers and J-aggregates.

  19. A novel measuring method for arbitrary optical vortex by three spiral spectra

    Science.gov (United States)

    Ni, Bo; Guo, Lana; Yue, Chengfeng; Tang, Zhilie

    2017-02-01

    In this letter, the topological charge of non-integer vortices determined by three arbitrary spiral spectra is theoretically demonstrated for the first time. Based on the conclusion, a novel method to measure non-integer vortices is presented. This method is applicable not only to arbitrary non-integer vortex but also to arbitrary integer vortex.

  20. Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

    DEFF Research Database (Denmark)

    Martínez-Fernández, L.; Fahleson, Tobias; Norman, Patrick

    2017-01-01

    The excited electronic states of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the time...

  1. Electron-Vibron Coupling at Metal-Organic Interfaces

    CERN Document Server

    Rosenow, Phil; Tonner, Ralf

    2015-01-01

    We study the significance and characteristics of interfacial dynamical charge transfer at metal-organic interfaces for the model system of organic semiconductor NTCDA on Ag(111). We combine infrared absorption spectroscopy and dispersion-corrected density functional theory calculations to analyze dynamic dipole moments and electron-vibron coupling at the interface. We demonstrate that interfacial dynamical charge transfer is the dominant cause of infrared activity in these systems and that it correlates with results from partial charge and density of states analysis. Nuclear motion generates an additional dynamic dipole moment but represents a minor effect except for modes with significant out-of-plane amplitudes.

  2. Rabi-vibronic resonance with large number of vibrational quanta

    OpenAIRE

    Glenn, R.; Raikh, M. E.

    2011-01-01

    We study theoretically the Rabi oscillations of a resonantly driven two-level system linearly coupled to a harmonic oscillator (vibrational mode) with frequency, \\omega_0. We show that for weak coupling, \\omega_p \\ll \\omega_0, where \\omega_p is the polaronic shift, Rabi oscillations are strongly modified in the vicinity of the Rabi-vibronic resonance \\Omega_R = \\omega_0, where \\Omega_R is the Rabi frequency. The width of the resonance is (\\Omega_R-\\omega_0) \\sim \\omega_p^{2/3} \\omega_0^{1/3} ...

  3. Vibron-polaron in a three-dimensional model of alpha-helix proteins

    CERN Document Server

    Falvo, C; Falvo, Cyril; Pouthier, Vincent J.C.

    2005-01-01

    The vibron dynamics associated to amide-I vibrations in a 3D alpha-helix protein is described according to a generalized Davydov model. The protein is modeled by three spines of hydrogen-bonded peptide units linked via covalent bonds. To remove the vibron-phonon coupling, a Lang-Firsov transformation is performed and a mean field procedure is applied to reach the dressed vibron point of view. It is shown that the vibron dynamics results from the competition between inter-spine and intra-spine vibron hops and that the two kinds of hopping processes do not experience the same dressing mechanism. Therefore, at low temperature (or weak vibron-phonon coupling), the polaron behaves as an undressed vibron delocalized over all the spines whereas at biological temperature (or strong vibron-phonon coupling), the dressing effect strongly reduces the vibrational exchanges between different spines. As a result the polaron propagates along a single spine as in the 1D Davydov model. Although the helix supports both acoustic...

  4. Long-Term Optical Spectra Variability of BL Lacertae Object S5 0716+714

    Indian Academy of Sciences (India)

    Zhang Hao Jing; Zhao Gang; Zhang Xiong; Bai Jing Ming; Tang Ling; Xu Yun Bing

    2011-03-01

    Based on the long-term data from observations, we present an evidence for its spectral index variability behaviour in optical bands for BL Lacertae object S5 0716+714.We find that the spectral index variability period is in agreement with the flux variability period of about 1180 days in optical bands.We also find that the spectral index variability has periods of about 71 and 60 days which cannot be compared with the amplitude of long-term variability.

  5. Optical properties of thin flms of MEH-PPV produced by the spin-coating technique at different rotational speeds

    Directory of Open Access Journals (Sweden)

    Paulo Sérgio Soares Guimarães

    2008-08-01

    Full Text Available We present a study on the optical properties of thin flms of poly[2-methoxy-5-(20-ethyl-hexyloxy-1,4-phenylene vinylene] (MEH-PPV produced at a concentration of 10 mg/ml xylene. The solution was deposited onto glass substrates by the spin-coating technique at different rotational speeds (300, 1000 and 4000 rpm. We study the effect of rotational speeds on the sample at 300 K, by analyzing the photoluminescence (PL spectra at different points of the polymeric flm. We also analyze the effects of the excitation power on the optical behavior of MEH-PPV at 300 K. At low temperatures the PL spectra of sample A1000 (1000 rpm show a narrow peak for the electronic transition and a series of vibronic sidebands which reveal the electron coupling with two different vibronic modes. In the temperature range of 130 K to 290 K, we analyze systematically the transition lineshapes in the optical spectra using Gaussian curves.

  6. Realization of non-PT -symmetric optical potentials with all-real spectra in a coherent atomic system

    Science.gov (United States)

    Hang, Chao; Gabadadze, Gregory; Huang, Guoxiang

    2017-02-01

    We present a physical setup for realizing all-real-spectrum optical potentials with arbitrary gain-and-loss distributions in a coherent medium consisting of a cold three-level atomic gas driven by control and probe laser fields. We show that by the interference of Raman resonances and the Stark shift induced by a far-detuned laser field, tunable, non-parity-time (non-PT )-symmetric optical potentials with all-real spectra proposed recently by Nixon and Yang [Phys. Rev. A 93, 031802(R) (2016), 10.1103/PhysRevA.93.031802] can be actualized physically. We also show that when the real parts of the non-PT -symmetric optical potentials are tuned cross certain thresholds, phase transitions—where the eigenspectrum of the system changes from all real to complex—may occur and hence the stability of the probe-field propagation is altered. Our scheme can also be extended to high dimensions and to a nonlinear propagation regime, where stable optical solitons with power of the order of nano-Watts may be generated in the system.

  7. Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians.

    Science.gov (United States)

    Ghosh, Soumen; Andersen, Amity; Gagliardi, Laura; Cramer, Christopher J; Govind, Niranjan

    2017-09-12

    We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, in principle, the entire spectrum of valence electronic excitations. Adopting this model, we study the UV/vis spectra of medium-sized systems such as P3B2 and f-coronene, and in addition much larger systems such as ubiquitin in the gas phase and the betanin chromophore in the presence of two explicit solvents (water and methanol). RT-INDO/S provides qualitatively and often quantitatively accurate results when compared with RT- TDDFT or experimental spectra. Even though we only consider the INDO/S Hamiltonian in this work, our implementation provides a framework for performing electron dynamics in large systems using semiempirical Hartree-Fock Hamiltonians in general.

  8. Modeling Optical Spectra of Large Organic Systems using Real-Time Propagation of Semiempirical Effective Hamiltonians

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Soumen; Andersen, Amity; Gagliardi, Laura; Cramer, Christopher J.; Govind, Niranjan

    2017-09-01

    We present an implementation of a time-dependent semiempirical method (INDO/S) in NWChem using real-time (RT) propagation to address, in principle, the entire spectrum of valence electronic excitations. Adopting this model, we study the UV-visible spectra of medium-sized systems like P3B2, f-coronene, and in addition much larger systems like ubiquitin in the gas phase and the betanin chromophore in the presence of two explicit solvents (water and methanol). RT-INDO/S provides qualitatively and indeed often quantitatively accurate results when compared with RT- TDDFT or experimental spectra. While demonstrated here for INDO/S in particular, our implementation provides a framework for performing electron dynamics in large systems using semiempirical Hartree-Fock (HF) Hamiltonians in general.

  9. Optical-NIR spectra of quasars close to reionization (z~ 6)

    CERN Document Server

    D’Odorico, V; Cristiani, S; Maiolino, R; Molaro, P; Nonino, M; Cimatti, A; Alighieri, S di Serego; Fiore, F; Fontana, A; Gallerani, S; Giallongo, E; Mannucci, F; Marconi, A; Pentericci, L; Viel, M; Vladilo, G

    2011-01-01

    X-shooter, with its characteristics of resolution, spectral coverage and efficiency, provides a unique opportunity to obtain spectra of the highest-redshift quasars (z ~ 6) that will allow us to carry out successful investigations on key cosmological issues, from the details of the re-ionization process, to the evolution of the first galaxies and AGNs. In this paper, we present the spectra of three z ~ 6 quasars: one obtained during the commissioning of X-shooter and two in the context of our ongoing GTO programme. Combining this sample with data in the literature, we update the value of the C IV cosmic mass density in the range 4.5 \\leq z \\leq 5, confirming the constant trend with redshift between 2.5 and 5.

  10. An efficient tool to calculate two-dimensional optical spectra for photoactive molecular complexes

    CERN Document Server

    Duan, Hong-Guang; Nalbach, Peter; Thorwart, Michael

    2015-01-01

    We combine the coherent modified Redfield theory (CMRT) with the equation of motion-phase matching approach (PMA) to calculate two-dimensional photon echo spectra for photoactive molecular complexes with an intermediate strength of the coupling to their environment. Both techniques are highly efficient, yet they involve approximations at different levels. By explicitly comparing with the numerically exact quasi-adiabatic path integral approach, we show for the Fenna-Matthews-Olson complex that the CMRT describes the decay rates in the population dynamics well, but final stationary populations and the oscillation frequencies differ slightly. In addition, we use the combined CMRT+PMA to calculate two-dimensional photon-echo spectra for a simple dimer model. We find excellent agreement with the exact path integral calculations at short waiting times where the dynamics is still coherent. For long waiting times, differences occur due to different final stationary states, specifically for strong system-bath couplin...

  11. Growth and Optical Spectra of Zn:Er:LiNbO3 Crystals Using Bridgman Method

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    The growth of LiNbO3 single crystal with Er3 + and Zn2 + co-doped using Bridgman method and its characteristicabsorption spectra and fluorescence spectra were reported. Large-size crystals initially containing Zn2+ (3%) and Er3+diffraction and differential thermal analysis (DTA) were used to characterize the crystals. The results indicate that the con-centration of Er3 + ions in crystals, their absorption intensity, and their fluorescence intensity decrease from the bottom to thetop in the crystals. However, for the upper part of the crystal, the up-conversion fluorescence intensity is higher than that ofthe lower part excited by an 800 or 970 nm pump. The effects of the crystal lattice, their structural defect and their effectivesegregation of Er3 + ions were discussed with respect to the variations of the up-conversion fluorescence intensity.

  12. Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores.

    Science.gov (United States)

    Andzelm, Jan; Rinderspacher, Berend C; Rawlett, Adam; Dougherty, Joseph; Baer, Roi; Govind, Niranjan

    2009-10-13

    We present electronic structure calculations of the ultraviolet/visible (UV-vis) spectra of highly active push-pull chromophores containing the tricyanofuran (TCF) acceptor group. In particular, we have applied the recently developed long-range corrected Baer-Neuhauser-Livshits (BNL) exchange-correlation functional. The performance of this functional compares favorably with other density functional theory (DFT) approaches, including the CAM-B3LYP functional. The accuracy of UV-vis results for these molecules is best at low values of attenuation parameters (γ) for both BNL and CAM-B3LYP functionals. The optimal value of γ is different for the charge-transfer (CT) and π-π* excitations. The BNL and PBE0 exchange correlation functionals capture the CT states particularly well, while the π-π* excitations are less accurate and system dependent. Chromophore conformations, which considerably affect the molecular hyperpolarizability, do not significantly influence the UV-vis spectra on average. As expected, the color of chromophores is a sensitive function of modifications to its conjugated framework and is not significantly affected by increasing aliphatic chain length linking a chromophore to a polymer. For selected push-pull aryl-chromophores, we find a significant dependence of absorption spectra on the strength of diphenylaminophenyl donors.

  13. Optical spectra of ultracool dwarfs with the Southern African Large Telescope

    Science.gov (United States)

    Koen, C.; Miszalski, B.; Väisänen, P.; Koen, T.

    2017-03-01

    New spectra of 81 ultracool dwarfs (spectral types M7 and later) are discussed. Spectral classifications of 49 objects are available in the literature, while 32 objects are newly classified. The known spectral types were used to test an automated classification scheme, which relies primarily on template fitting, supplemented by matching of spectral indices calibrated against the template spectra. An attempt was made to quantify the uncertainty in the spectral types, which is generally better than two subclasses. Objects for which spectral types differ by more than one subclass from the literature classifications are discussed individually. Discrepancies between automated classifications based on, respectively, template fitting and spectral index matching, may be useful for flagging objects with unusual spectra. Aside from the 32 first-time classifications, alternative classifications are presented for 32 previously classified dwarfs. Very large (equivalent width greater than 130 Å) Hα flares are reported for the known ultracool dwarf binary 2MASS J15200224-4422419; curiously, the object does not appear to have quiescent emission lines. Non-zero equivalent-width measurements are listed for a further 29 objects.

  14. Determination of Structural and Morphological Parameters of Human Bulbar Conjunctiva from Optical Diffuse Reflectance Spectra

    Science.gov (United States)

    Lisenko, S. A.; Firago, V. A.; Kugeiko, M. M.; Kubarko, A. I.

    2016-09-01

    We have developed a method for on-the-fl y retrieval of the volume concentration of blood vessels, the average diameter of the blood vessels, the blood oxygenation level, and the molar concentrations of chromophores in the bulbar conjunctiva from its diffuse reflectance spectra, measured when the radiation delivery and detection channels are spatially separated. The relationship between the diffuse reflectance spectrum of the conjunctiva and its unknown parameters is described in terms of an analytical model, constructed on the basis of a highly accurate approximation analog of the Monte Carlo method. We have studied the effect of localization of hemoglobin in erythrocytes and localization of erythrocytes in the blood vessels on the power of the retrieval of structural and morphological parameters for the conjunctiva. We developed a device for obtaining video images of the conjunctiva and contactless measurements of its diffuse reflectance spectrum. By comparing simulated diffuse reflectance spectra of the conjunctiva with the experimental measurements, we established a set of chromophores which must be taken into account in the model for reproducing the experimental data within the measurement error. We observed absorption bands for neuroglobin in the experimental spectra, and provided a theoretical basis for the possibility of determining its absolute concentrations in the conjunctiva. We have shown that our method can detect low bilirubin concentrations in blood.

  15. Theoretical Investigation of the Optical Spectra of Organic Compounds in Natural Surrounding

    Science.gov (United States)

    Pomogaev, V. A.; Artyukhov, V. Ya.

    2016-08-01

    The hybrid multiscale approximation based on molecular dynamics, quantum mechanics, and statistical theory is used to generate profiles of electronic vibrational absorption and fluorescence bands of some organic compounds and biological objects whose photophysical properties specifically depend on external conditions. A temperature dependence of the spectrum width and intensity of transition to the long-wavelength band of benzene surrounded by cyclohexane molecules is demonstrated. Statistical broadband absorption spectra for estradiol in ethanol, hexane, and dimethyl sulfoxide have been obtained and analyzed at room temperature together with a wide spectrum of transitions to numerous excited states of Trp-cage miniprotein. The absorption and emission spectra of 9-cyan anthracene have been generated under various thermodynamic conditions. This allows changes in the spectral profile with increasing temperatures and pressure to be detected. A dependence of the tryptophan spectra on the protein microsurrounding is investigated. The possibility of charge transfer from tryptophan residue to the eupatorin molecule trapped by human serum albumin is analyzed. Spectral properties and charge transfer from the excited donor to acceptor states are calculated using the polarizable embedding approach for modeling of surrounding protein structure.

  16. Library of medium-resolution fiber optic echelle spectra of F, G, K and M field dwarfs to giant stars

    CERN Document Server

    Montes, D; Welty, A D; Montes, David; Ramsey, Lawrence W.; Welty, Alan D.

    1999-01-01

    We present a library of Penn State Fiber Optic Echelle (FOE) observations of a sample of field stars with spectral types F to M and luminosity classes V to I. The spectral coverage is from 3800 AA to 10000 AA with nominal a resolving power 12000. These spectra include many of the spectral lines most widely used as optical and near-infrared indicators of chromospheric activity such as the Balmer lines (H_alpha, H_beta), Ca II H & K, Mg I b triplet, Na I D_{1} and D_{2}, He I D_{3}, and Ca II IRT lines. There are also a large number of photospheric lines, which can also be affected by chromospheric activity, and temperature sensitive photospheric features such as TiO bands. The spectra have been compiled with the goal of providing a set of standards observed at medium resolution. We have extensively used such data for the study of active chromosphere stars by applying a spectral subtraction technique. However, the data set presented here can also be utilized in a wide variety of ways ranging from radial vel...

  17. Low-resolution optical spectra of ultracool dwarfs with OSIRIS/GTC

    CERN Document Server

    Metodieva, Yanina; Golev, Valeri; Dimitrov, Dinko; García-Álvarez, David; Doyle, John Gerard

    2014-01-01

    We present the results of low-resolution optical spectroscopy with OSIRIS/GTC (Optical System for Imaging and Low Resolution Integrated Spectroscopy / Gran Telescopio Canarias) for a sample of ultracool dwarfs. For a subsample of seven objects, based on 2MASS NIR photometric colours, a 'photometric' spectral type is determined and compared to the results of the optical spectroscopy. For the stars, showing H$\\alpha$ line in emission, equivalent widths were measured, and the ratio of H$\\alpha$ to bolometric luminosity were calculated. We find that two dwarfs show the presence of magnetic activity over long periods, LP 326-21 -- quasi-constant-like, and 2MASS J17071830+6439331 -- variable.

  18. Raman scattering with strongly coupled vibron-polaritons

    Science.gov (United States)

    Strashko, Artem; Keeling, Jonathan

    2016-08-01

    Strong coupling between cavity photons and molecular vibrations can lead to the formation of vibron-polaritons. In a recent experiment with PVAc molecules in a metal-metal microcavity [Shalabney et al., Angew. Chem., Int. Ed. 54, 7971 (2015), 10.1002/anie.201502979], such a coupling was observed to enhance the Raman scattering probability by several orders of magnitude. Inspired by this, we theoretically analyze the effect of strong photon-vibron coupling on the Raman scattering amplitude of organic molecules. This problem has recently been addressed by del Pino, Feist, and Garcia-Vidal [J. Phys. Chem. C 119, 29132 (2015), 10.1021/acs.jpcc.5b11654] using exact numerics for a small number of molecules. In this paper we derive compact analytic results for any number of molecules, also including the ultrastrong-coupling regime. Our calculations predict a division of the Raman signal into upper and lower polariton modes, with some enhancement to the lower polariton Raman amplitude due to the mode softening under strong coupling.

  19. Raman scattering with strongly coupled vibron-polaritons

    CERN Document Server

    Strashko, Artem

    2016-01-01

    Strong coupling between cavity photons and molecular vibrations can lead to the formation of vibron-polaritons. In a recent experiment with PVAc molecules in a metal-metal microcavity [A.Shalabney et al., Ang.Chem.Int.Ed. 54 7971 (2015)], such a coupling was observed to enhance the Raman scattering probability by several orders of magnitude. Inspired by this, we theoretically analyze the effect of strong photon-vibron coupling on the Raman scattering amplitude of organic molecules. This problem has recently been addressed in [J.del Pino, J.Feist and F.J.Garcia-Vidal; J.Phys.Chem.C 119 29132 (2015)] using exact numerics for a small number of molecules. In this paper we derive compact analytic results for any number of molecules, also including the ultra-strong coupling regime. Our calculations predict a division of the Raman signal into upper and lower polariton modes,with some enhancement to the lower polariton Raman amplitude due to the mode softening under strong coupling.

  20. Towards quantification of vibronic coupling in photosynthetic antenna complexes

    Energy Technology Data Exchange (ETDEWEB)

    Singh, V. P.; Westberg, M.; Wang, C.; Gellen, T.; Engel, G. S., E-mail: gsengel@uchicago.edu [Department of Chemistry, The James Franck Institute and The Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637 (United States); Dahlberg, P. D. [Graduate Program in the Biophysical Sciences, The James Franck Institute and The Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637 (United States); Gardiner, A. T.; Cogdell, R. J. [Department of Botany, Institute of Molecular Cell and Systems Biology, University of Glasgow, Glasgow, Scotland (United Kingdom)

    2015-06-07

    Photosynthetic antenna complexes harvest sunlight and efficiently transport energy to the reaction center where charge separation powers biochemical energy storage. The discovery of existence of long lived quantum coherence during energy transfer has sparked the discussion on the role of quantum coherence on the energy transfer efficiency. Early works assigned observed coherences to electronic states, and theoretical studies showed that electronic coherences could affect energy transfer efficiency—by either enhancing or suppressing transfer. However, the nature of coherences has been fiercely debated as coherences only report the energy gap between the states that generate coherence signals. Recent works have suggested that either the coherences observed in photosynthetic antenna complexes arise from vibrational wave packets on the ground state or, alternatively, coherences arise from mixed electronic and vibrational states. Understanding origin of coherences is important for designing molecules for efficient light harvesting. Here, we give a direct experimental observation from a mutant of LH2, which does not have B800 chromophores, to distinguish between electronic, vibrational, and vibronic coherence. We also present a minimal theoretical model to characterize the coherences both in the two limiting cases of purely vibrational and purely electronic coherence as well as in the intermediate, vibronic regime.

  1. Towards quantification of vibronic coupling in photosynthetic antenna complexes

    Science.gov (United States)

    Singh, V. P.; Westberg, M.; Wang, C.; Dahlberg, P. D.; Gellen, T.; Gardiner, A. T.; Cogdell, R. J.

    2015-01-01

    Photosynthetic antenna complexes harvest sunlight and efficiently transport energy to the reaction center where charge separation powers biochemical energy storage. The discovery of existence of long lived quantum coherence during energy transfer has sparked the discussion on the role of quantum coherence on the energy transfer efficiency. Early works assigned observed coherences to electronic states, and theoretical studies showed that electronic coherences could affect energy transfer efficiency—by either enhancing or suppressing transfer. However, the nature of coherences has been fiercely debated as coherences only report the energy gap between the states that generate coherence signals. Recent works have suggested that either the coherences observed in photosynthetic antenna complexes arise from vibrational wave packets on the ground state or, alternatively, coherences arise from mixed electronic and vibrational states. Understanding origin of coherences is important for designing molecules for efficient light harvesting. Here, we give a direct experimental observation from a mutant of LH2, which does not have B800 chromophores, to distinguish between electronic, vibrational, and vibronic coherence. We also present a minimal theoretical model to characterize the coherences both in the two limiting cases of purely vibrational and purely electronic coherence as well as in the intermediate, vibronic regime. PMID:26049466

  2. Vibronic coupling explains the ultrafast carotenoid-to-bacteriochlorophyll energy transfer in natural and artificial light harvesters

    Energy Technology Data Exchange (ETDEWEB)

    Perlík, Václav; Seibt, Joachim; Šanda, František; Mančal, Tomáš [Institute of Physics, Faculty of Mathematics and Physics, Charles University in Prague, Ke Karlovu 5, Prague 121 16 (Czech Republic); Cranston, Laura J.; Cogdell, Richard J. [Institute of Molecular Cell and System Biology, College of Medical, Veterinary and Life Sciences, University of Glasgow, Glasgow Biomedical Research Centre, 120 University Place, Glasgow G12 8TA, Scotland (United Kingdom); Lincoln, Craig N.; Hauer, Jürgen, E-mail: juergen.hauer@tuwien.ac.at [Photonics Institute, Vienna University of Technology, Gusshausstrasse 27, 1040 Vienna (Austria); Savolainen, Janne [Department of Physical Chemistry II, Ruhr-University Bochum, 44780 Bochum (Germany)

    2015-06-07

    The initial energy transfer steps in photosynthesis occur on ultrafast timescales. We analyze the carotenoid to bacteriochlorophyll energy transfer in LH2 Marichromatium purpuratum as well as in an artificial light-harvesting dyad system by using transient grating and two-dimensional electronic spectroscopy with 10 fs time resolution. We find that Förster-type models reproduce the experimentally observed 60 fs transfer times, but overestimate coupling constants, which lead to a disagreement with both linear absorption and electronic 2D-spectra. We show that a vibronic model, which treats carotenoid vibrations on both electronic ground and excited states as part of the system’s Hamiltonian, reproduces all measured quantities. Importantly, the vibronic model presented here can explain the fast energy transfer rates with only moderate coupling constants, which are in agreement with structure based calculations. Counterintuitively, the vibrational levels on the carotenoid electronic ground state play the central role in the excited state population transfer to bacteriochlorophyll; resonance between the donor-acceptor energy gap and the vibrational ground state energies is the physical basis of the ultrafast energy transfer rates in these systems.

  3. Vibronic coupling explains the ultrafast carotenoid-to-bacteriochlorophyll energy transfer in natural and artificial light harvesters

    Science.gov (United States)

    Perlík, Václav; Seibt, Joachim; Cranston, Laura J.; Cogdell, Richard J.; Lincoln, Craig N.; Savolainen, Janne; Šanda, František; Mančal, Tomáš; Hauer, Jürgen

    2015-06-01

    The initial energy transfer steps in photosynthesis occur on ultrafast timescales. We analyze the carotenoid to bacteriochlorophyll energy transfer in LH2 Marichromatium purpuratum as well as in an artificial light-harvesting dyad system by using transient grating and two-dimensional electronic spectroscopy with 10 fs time resolution. We find that Förster-type models reproduce the experimentally observed 60 fs transfer times, but overestimate coupling constants, which lead to a disagreement with both linear absorption and electronic 2D-spectra. We show that a vibronic model, which treats carotenoid vibrations on both electronic ground and excited states as part of the system's Hamiltonian, reproduces all measured quantities. Importantly, the vibronic model presented here can explain the fast energy transfer rates with only moderate coupling constants, which are in agreement with structure based calculations. Counterintuitively, the vibrational levels on the carotenoid electronic ground state play the central role in the excited state population transfer to bacteriochlorophyll; resonance between the donor-acceptor energy gap and the vibrational ground state energies is the physical basis of the ultrafast energy transfer rates in these systems.

  4. Jahn-Teller Coupling in the Methoxy Radical: Insights Into the Infrared Spectrum of Molecules with Vibronic Coupling

    Science.gov (United States)

    Johnson, Britta; Sibert, Edwin

    2015-06-01

    The ground tilde{X}^2E vibrations of the methoxy radical have intrigued both experimentalists and theorists alike due to the presence of a conical intersection at the C3v molecular geometry. This conical intersection causes methoxy's vibrational spectrum to be strongly influenced by Jahn-Teller coupling which leads to large amplitude vibrations and extensive mixing of the two lowest electronic states. The spectrum is further complicated due to spin-orbit and Fermi couplings. The standard diabatic normal mode quantum numbers are poor labels due to this vibronic mixing. Using the potential energy force field and calculated spectra of the methoxy radical by Nagesh and Sibert^1 as a starting point, we look to develop a method for assigning states to a spectrum with vibronic coupling. We simplify the analysis by considering only the lowest two e modes of methoxy (the rock and the bend). When we include first-order Jahn-Teller coupling between these two modes in a new zero-order Hamiltonian, we are able to use an expanded version of the linear Jahn-Teller quantum numbers to assign the states.^2 This zeroth order representation is nontrivial; therefore, we study the properties of its eigenstates using correlation diagrams with respect to the strength of the Jahn-Teller coupling constant. [^1] Nagesh, J.; Sibert, E. L. J. Phys. Chem. A 2012, 116, 3846-3855. [^2] Barckholtz, T. A.; Miller, T. A. Int. Revs. in Phys. Chem. 1998, 17, 435-524.

  5. Vibronic coupling explains the ultrafast carotenoid-to-bacteriochlorophyll energy transfer in natural and artificial light harvesters.

    Science.gov (United States)

    Perlík, Václav; Seibt, Joachim; Cranston, Laura J; Cogdell, Richard J; Lincoln, Craig N; Savolainen, Janne; Šanda, František; Mančal, Tomáš; Hauer, Jürgen

    2015-06-07

    The initial energy transfer steps in photosynthesis occur on ultrafast timescales. We analyze the carotenoid to bacteriochlorophyll energy transfer in LH2 Marichromatium purpuratum as well as in an artificial light-harvesting dyad system by using transient grating and two-dimensional electronic spectroscopy with 10 fs time resolution. We find that Förster-type models reproduce the experimentally observed 60 fs transfer times, but overestimate coupling constants, which lead to a disagreement with both linear absorption and electronic 2D-spectra. We show that a vibronic model, which treats carotenoid vibrations on both electronic ground and excited states as part of the system's Hamiltonian, reproduces all measured quantities. Importantly, the vibronic model presented here can explain the fast energy transfer rates with only moderate coupling constants, which are in agreement with structure based calculations. Counterintuitively, the vibrational levels on the carotenoid electronic ground state play the central role in the excited state population transfer to bacteriochlorophyll; resonance between the donor-acceptor energy gap and the vibrational ground state energies is the physical basis of the ultrafast energy transfer rates in these systems.

  6. Optical phonon spectra of GaP nanoparticles prepared by nanochemistry

    Science.gov (United States)

    Manciu, F. S.; Sahoo, Y.; MacRae, D. J.; Furis, M.; McCombe, B. D.; Prasad, P. N.

    2003-06-01

    Gallium phosphide (GaP) nanoparticles have been synthesized by colloidal nanochemistry with two different surfactants: trioctylphosphine oxide and dodecylamine. Transverse optical (bulk) and surface optical phonons associated with the GaP nanoparticles were observed and studied experimentally by infrared transmission spectroscopy of a solid dispersion of these nanoparticles in cesium iodide pellets. These vibrational properties of the nanoparticles were used to obtain information about the crystallinity and surface interactions. The crystallinity and the stoichiometry of the samples were also examined and characterized by transmission electron microscopy, electron diffraction, and energy dispersive x-ray spectroscopy.

  7. Comments on the optical lineshape function: Application to transient hole-burned spectra of bacterial reaction centers

    Energy Technology Data Exchange (ETDEWEB)

    Reppert, Mike; Kell, Adam; Pruitt, Thomas [Department of Chemistry, Kansas State University, Manhattan, Kansas 66506 (United States); Jankowiak, Ryszard, E-mail: ryszard@ksu.edu [Department of Chemistry, Kansas State University, Manhattan, Kansas 66506 (United States); Department of Physics, Kansas State University, Manhattan, Kansas 66506 (United States)

    2015-03-07

    The vibrational spectral density is an important physical parameter needed to describe both linear and non-linear spectra of multi-chromophore systems such as photosynthetic complexes. Low-temperature techniques such as hole burning (HB) and fluorescence line narrowing are commonly used to extract the spectral density for a given electronic transition from experimental data. We report here that the lineshape function formula reported by Hayes et al. [J. Phys. Chem. 98, 7337 (1994)] in the mean-phonon approximation and frequently applied to analyzing HB data contains inconsistencies in notation, leading to essentially incorrect expressions in cases of moderate and strong electron-phonon (el-ph) coupling strengths. A corrected lineshape function L(ω) is given that retains the computational and intuitive advantages of the expression of Hayes et al. [J. Phys. Chem. 98, 7337 (1994)]. Although the corrected lineshape function could be used in modeling studies of various optical spectra, we suggest that it is better to calculate the lineshape function numerically, without introducing the mean-phonon approximation. New theoretical fits of the P870 and P960 absorption bands and frequency-dependent resonant HB spectra of Rb. sphaeroides and Rps. viridis reaction centers are provided as examples to demonstrate the importance of correct lineshape expressions. Comparison with the previously determined el-ph coupling parameters [Johnson et al., J. Phys. Chem. 94, 5849 (1990); Lyle et al., ibid. 97, 6924 (1993); Reddy et al., ibid. 97, 6934 (1993)] is also provided. The new fits lead to modified el-ph coupling strengths and different frequencies of the special pair marker mode, ω{sub sp}, for Rb. sphaeroides that could be used in the future for more advanced calculations of absorption and HB spectra obtained for various bacterial reaction centers.

  8. Excitonic splitting and vibronic coupling in 1,2-diphenoxyethane: Conformation-specific effects in the weak coupling limit

    Science.gov (United States)

    Buchanan, Evan G.; Walsh, Patrick S.; Plusquellic, David F.; Zwier, Timothy S.

    2013-05-01

    C atom in one of the rings is sufficient to localize the electronic excitation in one or the other ring. Dispersed fluorescence (DFL) spectra are used to provide assignments for all vibronic structure in the first 200 cm-1of both conformers. In the tgt conformer, both "a" and "b" symmetry fundamentals are observed, consistent with extensive vibronic coupling between the two dipole-allowed, nearly degenerate excited states. In the ttt conformer, the lowest frequency vibronic transition located 46 cm-1 above the Bu origin is assigned to a bu fundamental (labeled bar R) built off the dipole-forbidden Ag state origin. The DFL spectrum of the Ag(bar R^1) level contains strong transitions to v″(bar R) = 0, 1, and 2, seemingly at odds with vibronic coupling models. Studies of the DFL spectrum of this band as a function of distance from the nozzle reveal that much of the intensity in v″ = 1 arises from collisions of DPOE while in the excited state Ag(vb' = 1) level with He, producing Bu(bar R = 1) levels with large collision cross section. The remaining intensity in the fundamental at large x/D is ascribed to emission from the 13C isotopomer, for which this emission is dipole-allowed.

  9. Acousto-Optic Tunable Filter Hyperspectral Microscope Imaging Method for Characterizing Spectra from Foodborne Pathogens.

    Science.gov (United States)

    Hyperspectral microscope imaging (HMI) method, which provides both spatial and spectral characteristics of samples, can be effective for foodborne pathogen detection. The acousto-optic tunable filter (AOTF)-based HMI method can be used to characterize spectral properties of biofilms formed by Salmon...

  10. The structural parameters of self-assembled quantum dots determined from the optical spectra

    Science.gov (United States)

    Hong, Boon Hon; Tinkler, Lloyd; Beaumont, Matthew; Rybchenko, Sergey I.; Itskevich, Igor E.; Haywood, Stephanie K.; Hugues, Maxime

    2013-12-01

    Structural parameters of InGaAs/GaAs self-assembled quantum dots (SAQDs), which were grown using In-flush technique, were deduced using optical spectroscopy combined with computer modeling. The results are in excellent agreement with the experimental data obtained from transmission electron microscopy. The developed approach suggests a promising alternative to structural characterization methods for SAQDs.

  11. The structural parameters of self-assembled quantum dots determined from the optical spectra

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Boon Hon; Beaumont, Matthew; Rybchenko, Sergey I.; Itskevich, Igor E.; Haywood, Stephanie K. [Department of Engineering, University of Hull, Cottingham Road, Hull, HU6 7RX (United Kingdom); Tinkler, Lloyd [Department of Engineering, University of Hull, Cottingham Road, Hull, HU6 7RX, UK and Department of Physics and Astronomy, University of Sheffield, Hounsfield Road, Sheffield, S3 7RH (United Kingdom); Hugues, Maxime [CRHEA-CNRS, Rue Bernard Grégory, 06560 Valbonne (France)

    2013-12-04

    Structural parameters of InGaAs/GaAs self-assembled quantum dots (SAQDs), which were grown using In-flush technique, were deduced using optical spectroscopy combined with computer modeling. The results are in excellent agreement with the experimental data obtained from transmission electron microscopy. The developed approach suggests a promising alternative to structural characterization methods for SAQDs.

  12. Vibronic coupling in molecular crystals: A Franck-Condon Herzberg-Teller model of H-aggregate fluorescence based on quantum chemical cluster calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wykes, M., E-mail: mikewykes@gmail.com; Parambil, R.; Gierschner, J. [Madrid Institute for Advanced Studies, IMDEA Nanoscience, Calle Faraday 9, Campus Cantoblanco, 28049 Madrid (Spain); Beljonne, D. [Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, 7000 Mons (Belgium)

    2015-09-21

    Here, we present a general approach to treating vibronic coupling in molecular crystals based on atomistic simulations of large clusters. Such clusters comprise model aggregates treated at the quantum chemical level embedded within a realistic environment treated at the molecular mechanics level. As we calculate ground and excited state equilibrium geometries and vibrational modes of model aggregates, our approach is able to capture effects arising from coupling to intermolecular degrees of freedom, absent from existing models relying on geometries and normal modes of single molecules. Using the geometries and vibrational modes of clusters, we are able to simulate the fluorescence spectra of aggregates for which the lowest excited state bears negligible oscillator strength (as is the case, e.g., ideal H-aggregates) by including both Franck-Condon (FC) and Herzberg-Teller (HT) vibronic transitions. The latter terms allow the adiabatic excited state of the cluster to couple with vibrations in a perturbative fashion via derivatives of the transition dipole moment along nuclear coordinates. While vibronic coupling simulations employing FC and HT terms are well established for single-molecules, to our knowledge this is the first time they are applied to molecular aggregates. Here, we apply this approach to the simulation of the low-temperature fluorescence spectrum of para-distyrylbenzene single-crystal H-aggregates and draw comparisons with coarse-grained Frenkel-Holstein approaches previously extensively applied to such systems.

  13. Effect of Molar Concentration on Optical Absorption Spectra of ZnS:Mn Nanoparticles

    Directory of Open Access Journals (Sweden)

    Ravi Sharma

    2010-01-01

    Full Text Available The present paper reports the synthesis and characterization of luminescent nanocrystals of manganese doped zinc sulphide. Nanocrystals of zinc sulphide were prepared by chemical precipitation method using the solution of zinc chloride, sodium sulphide, manganese chloride and mercaptoethanol was used as the capping agent. It was found that change in the molar concentration changes the particle size. The particle size of such nanocrystals was measured using XRD pattern and it is found to be in between 3 nm – 5 nm. The blue-shift in absorption spectra was found with reducing size of the nanoparticles

  14. Optical constants of silicon carbide for astrophysical applications. II. Extending optical functions from IR to UV using single-crystal absorption spectra

    CERN Document Server

    Hofmeister, A M; Goncharov, A F; Speck, A K

    2009-01-01

    Laboratory measurements of unpolarized and polarized absorption spectra of various samples and crystal stuctures of silicon carbide (SiC) are presented from 1200--35,000 cm$^{-1}$ ($\\lambda \\sim$ 8--0.28 $\\mu$m) and used to improve the accuracy of optical functions ($n$ and $k$) from the infrared (IR) to the ultraviolet (UV). Comparison with previous $\\lambda \\sim$ 6--20 $\\mu$m thin-film spectra constrains the thickness of the films and verifies that recent IR reflectivity data provide correct values for $k$ in the IR region. We extract $n$ and $k$ needed for radiative transfer models using a new ``difference method'', which utilizes transmission spectra measured from two SiC single-crystals with different thicknesses. This method is ideal for near-IR to visible regions where absorbance and reflectance are low and can be applied to any material. Comparing our results with previous UV measurements of SiC, we distinguish between chemical and structural effects at high frequency. We find that for all spectral re...

  15. Deriving depth-dependent light escape efficiency and optical Swank factor from measured pulse height spectra of scintillators.

    Science.gov (United States)

    Howansky, Adrian; Peng, Boyu; Lubinsky, Anthony R; Zhao, Wei

    2017-03-01

    Pulse height spectroscopy has been used by investigators to deduce the imaging properties of scintillators. Pulse height spectra (PHS) are used to compute the Swank factor, which describes the variation in scintillator light output per x-ray interaction. The spread in PHS measured below the K-edge is related to the optical component of the Swank factor, i.e., variations in light escape efficiency from different depths of x-ray interaction in the scintillator, denoted ε¯(z). Optimizing scintillators for medical imaging applications requires understanding of these optical properties, as they determine tradeoffs between parameters such as x-ray absorption, light yield, and spatial resolution. This work develops a model for PHS acquisition such that the effect of measurement uncertainty can be removed. This method allows ε¯(z) to be quantified on an absolute scale and permits more accurate estimation of the optical Swank factor of scintillators. The pulse height spectroscopy acquisition chain was modeled as a linear system of stochastic gain stages. Analytical expressions were derived for signal and noise propagation through the PHS chain, accounting for deterministic and stochastic aspects of x-ray absorption, scintillation, and light detection with a photomultiplier tube. The derived expressions were used to calculate PHS of thallium-doped cesium iodide (CsI) scintillators using parameters that were measured, calculated, or known from literature. PHS were measured at 25 and 32 keV of CsI samples designed with an optically reflective or absorptive backing, with or without a fiber-optic faceplate (FOP), and with thicknesses ranging from 150-1000 μm. Measured PHS were compared with calculated PHS, then light escape model parameters were varied until measured and modeled results reached agreement. Resulting estimates of ε¯(z) were used to calculate each scintillator's optical Swank factor. For scintillators of the same optical design, only minor differences in

  16. Optical spectra of Nd{sup 3+} in niobates of the tetragonal tungsten bronze family

    Energy Technology Data Exchange (ETDEWEB)

    Cavalli, Enrico [INFM and Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Universita di Parma, Viale delle Scienze 17/a, 43100 Parma (Italy); Calestani, Gianluca [INFM and Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Universita di Parma, Viale delle Scienze 17/a, 43100 Parma (Italy); Bovero, Enrico [INFM and Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Universita di Parma, Viale delle Scienze 17/a, 43100 Parma (Italy); Belletti, Alessandro [INFM and Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Universita di Parma, Viale delle Scienze 17/a, 43100 Parma (Italy); Migliori, Andrea [CNR-IMM, Sezione di Bologna, Via P Godetti 101, 40129 Bologna (Italy)

    2004-02-18

    Nd:Ba{sub 2}NaNb{sub 5}O{sub 15} (Nd:BNN), Nd:Ba{sub 2}KNb{sub 5}O{sub 15} (Nd:BKN) and Ba{sub 1.90}Nd{sub 0.26} Li{sub 0.42}Nb{sub 5}O{sub 15} (BNdLN) single crystals with the tetragonal tungsten-bronze (TTB) structure have been grown by means of the 'flux growth' method. The 10 and 298 K absorption and emission spectra and the room temperature decay curves have been measured and discussed in the light of the crystallographic information. The room temperature absorption spectra of Nd:BKN and BNdLN have been analysed in the framework of Judd-Ofelt theory and the {omega}{sub {lambda}} ({lambda} = 2, 4, 6) intensity parameters have been evaluated. The structural and emission properties of a new TB phase, Nd:Ba{sub 2}LiNb{sub 5}O{sub 15} (Nd:BLN), have also been reported because they are useful in the discussion concerning the site occupancy of the active ions in these materials.

  17. Effects of crossed electric and magnetic fields on the interband optical absorption spectra of variably spaced semiconductor superlattices

    Science.gov (United States)

    Zuleta, J. N.; Reyes-Gómez, E.

    2016-05-01

    The interband optical absorption spectra of a GaAs-Ga1-xAlxAs variably spaced semiconductor superlattice under crossed in-plane magnetic and growth-direction applied electric fields are theoretically investigated. The electronic structure, transition strengths and interband absorption coefficients are analyzed within the weak and strong magnetic-field regimes. A dramatic quenching of the absorption coefficient is observed, in the weak magnetic-field regime, as the applied electric field is increased, in good agreement with previous experimental measurements performed in a similar system under growth-direction applied electric fields. A decrease of the resonant tunneling in the superlattice is also theoretically obtained in the strong magnetic-field regime. Moreover, in this case, we found an interband absorption coefficient weakly dependent on the applied electric field. Present theoretical results suggest that an in-plane magnetic field may be used to tune the optical properties of variably spaced semiconductor superlattices, with possible future applications in solar cells and magneto-optical devices.

  18. Mixed-Valence Molecular Unit for Quantum Cellular Automata: Beyond the Born-Oppenheimer Paradigm through the Symmetry-Assisted Vibronic Approach.

    Science.gov (United States)

    Clemente-Juan, Juan Modesto; Palii, Andrew; Coronado, Eugenio; Tsukerblat, Boris

    2016-08-09

    In this article, we focus on the electron-vibrational problem of the tetrameric mixed-valence (MV) complexes proposed for implementation as four-dot molecular quantum cellular automata (mQCA).1 Although the adiabatic approximation explored in ref 2 is an appropriate tool for the qualitative analysis of the basic characteristics of mQCA, like vibronic trapping of the electrons encoding binary information and cell-cell response, it loses its accuracy providing moderate vibronic coupling and fails in the description of the discrete pattern of the vibronic levels. Therefore, a precise solution of the quantum-mechanical vibronic problem is of primary importance for the evaluation of the shapes of the electron transfer optical absorption bands and quantitative analysis of the main parameters of tetrameric quantum cells. Here, we go beyond the Born-Oppenheimer paradigm and present a solution of the quantum-mechanical pseudo Jahn-Teller (JT) vibronic problem in bielectronic MV species (exemplified by the tetra-ruthenium complexes) based on the recently developed symmetry-assisted approach.3,4 The mathematical approach to the vibronic eigenproblem takes into consideration the point symmetry basis, and therefore, the total matrix of the JT Hamiltonian is blocked to the maximum extent. The submatrices correspond to the irreducible representations (irreps) of the point group. With this tool, we also extend the theory of the mQCA cell beyond the limit of prevailing Coulomb repulsion in the electronic pair (adopted in ref 2), and therefore, the general pseudo-JT problems for spin-singlet ((1)B1g, 2(1)A1g, (1)B2g, (1)Eu) ⊗ (b1g + eu) and spin-triplet states ((3)A2g, (3)B1g, 2(3)Eu) ⊗ (b1g + eu) in a square-planar bielectronic system are solved. The obtained symmetry-adapted electron-vibrational functions are employed for the calculation of the profiles (shape functions) of the charge transfer absorption bands in the tetrameric MV complexes and for the discussion of the

  19. Temperature-induced tuning of emission spectra of liquid-crystal optical microcavities

    Science.gov (United States)

    Zemánek, Pavel; Pilát, Zdeněk.; Ježek, Jan; Bernatová, Silvie; Aas, Mehdi; Kiraz, Alper; Jonáš, Alexandr

    2016-12-01

    Emulsion droplets of liquid crystals (LC) suspended in water and labeled with a suitable fluorescent dye can serve as active optofluidic microcavities, since the contrast of refractive index between the LC droplets and the surrounding aqueous medium allows excitation of whispering gallery modes (WGMs) in the droplets. In addition, such emulsion droplets can be also stably trapped in three-dimensions using optical tweezers which stabilizes the droplets while investigating their spectral characteristics. We explore various combinations of fluorescently dyed LC droplets and host liquid - surfactant systems and show that the WGM emission spectrum of an optically trapped LC droplet-based cavity can be largely and (almost) reversibly tuned by controlled changes of the ambient temperature that induce phase transitions in the LC droplets. Our results indicate feasibility of this approach for creating miniature tunable sources of coherent light.

  20. Use of nondegenerate resonant leaky modes to fashion diverse optical spectra.

    Science.gov (United States)

    Ding, Y; Magnusson, Robert

    2004-05-03

    In this paper, we show that bandstop and bandpass filters with versatile spectral attributes can be implemented with modulated films possessing asymmetric grating profiles. The profile asymmetry breaks the resonant leaky mode degeneracy at normal incidence thereby permitting precise spectral spacing of interacting leaky modes with interesting implications in optical filter design. Several example filters, containing only a single grating layer, are designed with this methodology to demonstrate the concept.

  1. Further Indications of Jet Rotation in New Ultraviolet and Optical HST/STIS Spectra

    CERN Document Server

    Coffey, D; Ray, T P; Eislöffel, J; Woitas, J; Coffey, Deirdre; Bacciotti, Francesca; Ray, Thomas P.; Eisl\\"offel, Jochen; Woitas, Jens

    2007-01-01

    We present survey results which suggest rotation signatures at the base of T-Tauri jets. Observations were conducted with the Hubble Space Telescope Imaging Spectrograph at optical and near ultraviolet wavelengths (NUV). Results are presented for the approaching jet from DG Tau, CW Tau, HH 30 and the bipolar jet from TH 28. Systematic asymmetries in Doppler shift were detected across the jet, within 100 AU from the star. At optical wavelengths, radial velocity differences were typically 10 to 25 (+/-5) km/s, while differences in the NUV range were consistently lower at typically 10 (+/-5) km/s. Results are interpreted as possible rotation signatures. Importantly, there is agreement between the optical and NUV results for DG Tau. Under the assumption of steady magnetocentrifugal acceleration, the survey results lead to estimates for the distance of the jet footpoint from the star, and give values consistent with earlier studies. In the case of DG Tau, for example, we see that the higher velocity component appe...

  2. UV spectra of benzene isotopomers and dimers in helium nanodroplets

    Science.gov (United States)

    Schmied, Roman; ćarçabal, Pierre; Dokter, Adriaan M.; Lonij, Vincent P. A.; Lehmann, Kevin K.; Scoles, Giacinto

    2004-08-01

    We report spectra of various benzene isotopomers and their dimers in helium nanodroplets in the region of the first Herzberg-Teller allowed vibronic transition 601 1B2u←1A1g (the A00 transition) at ˜260 nm. Excitation spectra have been recorded using both beam depletion detection and laser-induced fluorescence. Unlike for many larger aromatic molecules, the monomer spectra consist of a single "zero-phonon" line, blueshifted by ˜30 cm-1 from the gas phase position. Rotational band simulations show that the moments of inertia of C6H6 in the nanodroplets are at least six-times larger than in the gas phase. The dimer spectra present the same vibronic fine structure (though modestly compressed) as previously observed in the gas phase. The fluorescence lifetime and quantum yield of the dimer are found to be equal to those of the monomer, implying substantial inhibition of excimer formation in the dimer in helium.

  3. Early optical spectra of nova V1369 Cen show presence of Lithium

    CERN Document Server

    Izzo, L; Mason, E; Matteucci, F; Romano, D; Pasquini, L; Vanzi, L; Jordan, A; Fernandez, J M; Bluhm, P; Brahm, R; Espinoza, N; Williams, R

    2015-01-01

    We present early high resolution spectroscopic observations of the nova V1369 Cen. We have detected an absorption feature at 6695.6 \\AA\\, that we have identified as blue--shifted $^7$Li I $\\lambda$6708 \\AA. The absorption line, moving at -550 km/s, was observed in five high-resolution spectra of the nova obtained at different epochs. On the basis of the intensity of this absorption line we infer that a single nova outburst can inject in the Galaxy $M_{Li} =$ 0.3 - 4.8 $\\times 10^{-10}$ M$_{\\odot}$. Given the current estimates of Galactic nova rate, this amount is sufficient to explain the puzzling origin of the overabundance of Lithium observed in young star populations.

  4. Host galaxies of luminous quasars: population synthesis of optical off-axis spectra

    CERN Document Server

    Wold, I; Wolf, M J; Hooper, E J

    2010-01-01

    There is increasing evidence of a connection between AGN activity and galaxy evolution. To obtain further insight into this potentially important evolutionary phase, we analyse the properties of quasar host galaxies. In this paper, we present a population synthesis modeling technique for off-axis spectra, the results of which constrain host colour and the stellar ages of luminous quasars (M_V(nuc) 10^40 erg s^-1) quasars to be located in redder host galaxies in comparison to th eir less luminous radio counterparts. While the host colour and age of our radio luminous sample is in close proximity to the green valley, our radio faint sample is consistent with quiescent star-forming galaxies. However, further observations are needed to confirm these results. Finally, we discuss future applications for our technique on a larger sample of objects being obtained via SALT and WIYN telescope observing campaigns.

  5. Nonnegative matrix factorization: a blind spectra separation method for in vivo fluorescent optical imaging.

    Science.gov (United States)

    Montcuquet, Anne-Sophie; Hervé, Lionel; Navarro, Fabrice; Dinten, Jean-Marc; Mars, Jérôme I

    2010-01-01

    Fluorescence imaging in diffusive media is an emerging imaging modality for medical applications that uses injected fluorescent markers that bind to specific targets, e.g., carcinoma. The region of interest is illuminated with near-IR light and the emitted back fluorescence is analyzed to localize the fluorescence sources. To investigate a thick medium, as the fluorescence signal decreases with the light travel distance, any disturbing signal, such as biological tissues intrinsic fluorescence (called autofluorescence) is a limiting factor. Several specific markers may also be simultaneously injected to bind to different molecules, and one may want to isolate each specific fluorescent signal from the others. To remove the unwanted fluorescence contributions or separate different specific markers, a spectroscopic approach is explored. The nonnegative matrix factorization (NMF) is the blind positive source separation method we chose. We run an original regularized NMF algorithm we developed on experimental data, and successfully obtain separated in vivo fluorescence spectra.

  6. Vibronic Characteristics and Spin-Density Distributions in Bacteriochlorins as Revealed by Spectroscopic Studies of 16 Isotopologues. Implications for Energy- and Electron-Transfer in Natural Photosynthesis and Artificial Solar-Energy Conversion.

    Science.gov (United States)

    Diers, James R; Tang, Qun; Hondros, Christopher J; Chen, Chih-Yuan; Holten, Dewey; Lindsey, Jonathan S; Bocian, David F

    2014-06-26

    Vibronic characteristics and spin-density distributions in the core bacteriochlorin macrocycle were revealed by spectroscopic and theoretical studies of 16 isotopologues. The vibrational modes in copper bacteriochlorin isotopologues were examined via resonance Raman and Fourier-transform infrared spectroscopy. The resonance Raman spectra exhibit an exceptional sparcity of vibronically active modes of the core macrocycle, in contrast with the rich spectra of the natural bacteriochlorophylls. The Qy-excitation resonance Raman spectrum is dominated by a single mode at 727 cm(-1), which calculations suggest is due to a symmetrical accordion-like deformation of the five-atom Cm(CaNCa)pyrroleCm portion of the ring core. This deformation also dominates the vibronic features in the absorption and fluorescence spectra. The spin-density distributions in the π-cation radical of the zinc bacteriochlorin isotopologues were studied by electron paramagnetic resonance spectroscopy. The spectra indicate a significant electron/spin density (ρ ∼ 0.1) on each meso-carbon atom. This observation contradicts the predictions of early calculations that have been assumed to be correct for nearly four decades. Collectively, these findings have implications for how the structural features that characterize natural bacteriochlorophylls might influence energy- and electron-transfer processes in photosynthesis and alter the thinking on the design of synthetic, bacteriochlorin-based arrays for solar-energy conversion.

  7. Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes: I. C60, C59N+ and C48N12

    Energy Technology Data Exchange (ETDEWEB)

    Xie, R; Bryant, G W; Sun, G; C.Nicklaus, M; Heringer, D; Frauenheim, T; Manaa, M R; Smith, Jr., V H; Araki, Y; Ito, O

    2003-10-02

    Low-energy excitations and optical absorption spectrum of C{sub 60} are computed by using time-dependent (TD) Hartree-Fock (HF), TD-density functional theory (TD-DFT), TD-DFT-based tight-binding (TD-DFT-TB) and a semiempirical ZINDO method. A detailed comparison of experiment and theory for the excitation energies, optical gap and absorption spectrum of C{sub 60} is presented. It is found that electron correlations and collective effects of exciton pairs play important roles in assigning accurately the spectral features of C{sub 60} and the TD-DFT method with non-hybrid functionals or a local spin density approximation leads to more accurate excitation energies than with hybrid functionals. The level of agreement between theory and experiment for C{sub 60} justifies similar calculations of the excitations and optical absorption spectrum of a monomeric azafullerene cation C{sub 59}N{sup +} exhibits distinguishing spectral features different from C{sub 60}: (1) the first singlet is dipole-allowed and the optical gap is redshifted by 1.44 eV; (2) several weaker absorption maxima occur in the visible region; (3) the transient triplet-triplet absorption at 1.60 eV (775 nm) is much broader and the decay of the triplet state is much faster. The calculated spectra of C{sub 59}N{sup +} characterize and explain well our measured ultraviolet-visible (UV-vis) and transient absorption spectra of the carborane anion salt [C{sub 59}N][Ag(CB{sub 11}H{sub 6}Cl{sub 6}){sub 2}]. For the most stable isomer of C{sub 48}N{sub 12}, we predict that the first singlet is dipole-allowed, the optical gap is redshifted by 1.22 eV relative to that of C{sub 60}, and optical absorption maxima occur at 585, 528, 443, 363, 340, 314 and 303 nm. We point out that the characterization of the UV-vis and transient absorption spectra of C{sub 48}N{sub 12} isomers is helpful in distinguishing the isomer structures required for applications in molecular electronics. For C{sub 59}N{sup +} and C{sub 48}N

  8. Online diagnosis of electron excitation temperature in CH4+H2 discharge plasma at atmospheric pressure by optical emission spectra

    Institute of Scientific and Technical Information of China (English)

    CUI JinHua; XU ZhenFeng; ZHANG JiaLiang; NIE QiuYue; XU GenHui; REN LongLiang

    2008-01-01

    Methane coupling under low temperature plasmas at atmospheric pressure is a green process by use of renewable sources of energy.In this study,CH4+H2 dis-charge plasma was on-line diagnosed by optical emission spectra so as to char-acterize the discharge system and to do spade work for the optimization of the technical parameters for future commercial production of methane coupling under plasmas.The study was focused on a calculation method for the online diagnosis of the electron excitation temperature in CH4+H2 discharge plasma at atmospheric pressure.The diagnostic method is easy,efficient and fairly precise.A serious er-ror in a literature was corrected during the reasoning of its series of equations formerly used to calculate electron temperatures in plasmas.

  9. Optimized geometry, vibration (IR and Raman spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

    Directory of Open Access Journals (Sweden)

    Tamer Ömer

    2016-03-01

    Full Text Available The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT. The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various internal co-ordinates. NBO analysis was performed to demonstrate charge transfer, conjugative interactions and the formation of intramolecular hydrogen bonding interactions within PNAPC. Obtained large dipole moment values showed that PNAPC is a highly polarizable complex, and the charge transfer occurs within PNAPC. Hydrogen bonding and charge transfer interactions were also displayed by small HOMO-LUMO gap and molecular electrostatic potential (MEP surface. The strong evidences that the material can be used as an efficient nonlinear optical (NLO material of PNAPC were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.

  10. Online diagnosis of electron excitation temperature in CH4+H2 discharge plasma at atmospheric pressure by optical emission spectra

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Methane coupling under low temperature plasmas at atmospheric pressure is a green process by use of renewable sources of energy. In this study, CH4+H2 dis- charge plasma was on-line diagnosed by optical emission spectra so as to char- acterize the discharge system and to do spade work for the optimization of the technical parameters for future commercial production of methane coupling under plasmas. The study was focused on a calculation method for the online diagnosis of the electron excitation temperature in CH4+H2 discharge plasma at atmospheric pressure. The diagnostic method is easy, efficient and fairly precise. A serious er- ror in a literature was corrected during the reasoning of its series of equations formerly used to calculate electron temperatures in plasmas.

  11. Vibronic exciton theory of singlet fission. I. Linear absorption and the anatomy of the correlated triplet pair state

    Science.gov (United States)

    Tempelaar, Roel; Reichman, David R.

    2017-05-01

    Recent time-resolved spectroscopic experiments have indicated that vibronic coupling plays a vital role in facilitating the process of singlet fission. In this work, which forms the first article of a series, we set out to unravel the mechanisms underlying singlet fission through a vibronic exciton theory. We formulate a model in which both electronic and vibrational degrees of freedom are treated microscopically and non-perturbatively. Using pentacene as a prototypical material for singlet fission, we subject our theory to comparison with measurements on polarization-resolved absorption of single crystals, and employ our model to characterize the excited states underlying the absorption band. Special attention is given to the convergence of photophysical observables with respect to the basis size employed, through which we determine the optimal basis for more expensive calculations to be presented in subsequent work. We furthermore evaluate the energetic separation between the optically prepared singlet excited state and the correlated triplet pair state, as well as provide a real-space characterization of the latter, both of which are of key importance in the discussion of fission dynamics. We discuss our results in the context of recent experimental studies.

  12. Optical diagnosis of cervical cancer by higher order spectra and boosting

    Science.gov (United States)

    Pratiher, Sawon; Mukhopadhyay, Sabyasachi; Barman, Ritwik; Pratiher, Souvik; Pradhan, Asima; Ghosh, Nirmalya; Panigrahi, Prasanta K.

    2017-03-01

    In this contribution, we report the application of higher order statistical moments using decision tree and ensemble based learning methodology for the development of diagnostic algorithms for optical diagnosis of cancer. The classification results were compared to those obtained with an independent feature extractors like linear discriminant analysis (LDA). The performance and efficacy of these methodology using higher order statistics as a classifier using boosting has higher specificity and sensitivity while being much faster as compared to other time-frequency domain based methods.

  13. All-optical tailoring of single-photon spectra in a quantum-dot microcavity system

    CERN Document Server

    Breddermann, Dominik; Binder, Rolf; Zrenner, Artur; Schumacher, Stefan

    2016-01-01

    Semiconductor quantum-dot cavity systems are promising sources for solid-state based on-demand generation of single photons for quantum communication. Commonly, the spectral characteristics of the emitted single photon are fixed by system properties such as electronic transition energies and spectral properties of the cavity. In the present work we study single-photon generation from the quantum-dot biexciton through a partly stimulated non-degenerate two-photon emission. We show that frequency and linewidth of the single photon can be fully controlled by the stimulating laser pulse, ultimately allowing for efficient all-optical spectral shaping of the single photon.

  14. Optical spectra of CdMnSe of nano-ferro- and antiferro-magnets.

    Science.gov (United States)

    Proshchenko, Vitaly; Dahnovsky, Yuri

    2015-10-28

    We study optical transitions in CdSe quantum dots doped by Mn atoms. At low concentrations the transitions are spin-forbidden. Nevertheless, strong light absorption was experimentally found. To explain this effect we propose a new mechanism that includes two or more Mn atoms closely placed to each other containing the electrons with opposite spin projections. In this case the spin-flip is unnecessary. In addition we study absorption from quantum dots containing two Mn atoms with different multiplicities. We find that the strongest absorption from the gap is for an antiferromagnetic arrangement. The obtained results confirm the experimental concentration dependencies.

  15. Using the Kramers-Kronig method to determine optical constants and evaluating its suitability as a linear transform for near-normal front-surface reflectance spectra.

    Science.gov (United States)

    Kocak, A; Berets, S L; Milosevic, V; Milosevic, M

    2006-09-01

    In this paper, the suitability of using the Kramers-Kronig transform to routinely extract optical constants from near-normal incidence reflectance spectra of solids and liquids is demonstrated. In addition, the possibility of utilizing the Kramers-Kronig transform as a linearizing transform for near-normal incidence reflectance spectra is investigated. Also, several commercial Kramers-Kronig software packages were utilized in determining the optical constants from the near-normal incidence reflectance of Plexiglas. Unexpectedly, the results produced by the various packages differed significantly. The near-normal reflectance of water was measured, the Kramers-Kronig transform was applied to extract the optical constants of water, and the result was compared to values found in the literature. Furthermore, the Kramers-Kronig transforms of near-normal incidence reflectance spectra of various concentrations of sugar in water were calculated to evaluate its use as a linearizing transform for quantitative applications.

  16. Effects of Herzberg--Teller vibronic coupling on coherent excitation energy transfer

    CERN Document Server

    Zhang, Hou-Dao; Xu, Rui-Xue; Yan, YiJing

    2016-01-01

    In this work, we study the effects of non-Condon vibronic coupling on the quantum coherence of excitation energy transfer, via the exact dissipaton-equation-of-motion (DEOM) evaluations on excitonic model systems. Field-triggered excitation energy transfer dynamics and two dimensional coherent spectroscopy are simulated for both Condon and non-Condon vibronic couplings. Our results clearly demonstrate that the non-Condon vibronic coupling intensifies the dynamical electronic-vibrational energy transfer and enhances the total system-and-bath quantum coherence. Moreover, the hybrid bath dynamics for non-Condon effects enriches the theoretical calculation, and further sheds light on the interpretation of the experimental nonlinear spectroscopy.

  17. The spectral temperature of optically thick outflows with application to light echo spectra from η Carinae's giant eruption

    Science.gov (United States)

    Owocki, Stanley P.; Shaviv, Nir J.

    2016-10-01

    The detection by Rest et al. of light echoes from η Carinae has provided important new observational constraints on the nature of its 1840s era giant eruption. Spectra of the echoes suggest a relatively cool spectral temperature of about 5500 K, lower than the lower limit of about 7000 K suggested in the optically thick wind-outflow analysis of Davidson. This has led to a debate about the viability of this steady wind model relative to alternative, explosive scenarios. Here we present an updated analysis of the wind-outflow model using newer low-temperature opacity tabulations and accounting for the stronger mass-loss implied by the >10 M⊙ mass now inferred for the Homunculus. A major conclusion is that, because of the sharp drop in opacity due to recombination loss of free electrons for T < 6500 K, a low temperature of about 5000 K is compatible with, and indeed expected from, a wind with the extreme mass-loss inferred for the eruption. Within a spherical grey model in radiative equilibrium, we derive spectral energy distributions for various assumptions for the opacity variation of the wind, providing a basis for comparisons with observed light echo spectra. The scaling results here are also potentially relevant for other highly optically thick outflows, including those from classical novae, giant eruptions of luminous blue variables and supernovae Type IIn precursors. A broader issue therefore remains whether the complex, variable features observed from such eruptions are better understood in terms of a steady or explosive paradigm, or perhaps a balance of these idealizations.

  18. Facile determination of the spectra of unstable electrode products using simultaneous fiber-optic chronoabsorptometry and chronoamperometry.

    Science.gov (United States)

    Shaw, Michael J; Cranford, Daniel L; Rodgers, Kenneth W; Eilers, James E; Noble, Bradley; Warhausen, Adam J; Richter-Addo, George B

    2010-10-18

    A widely applicable fiber-optic UV-vis method to determine the spectra of in situ generated redox products and intermediates at or near an electrode surface is described mathematically and implemented experimentally. The quantitative spectral information obtained gives extinction coefficients (absorptivities) as a function of wavelength, requires no arbitrary subtraction of the spectrum of the starting material, and is relatively insensitive to path length and concentration during the spectroelectrochemical measurements. We demonstrate proof-of-concept of this methodology by reproducing the expected spectrum of the ferrocenium ion from electrooxidation of ferrocene in MeCN, and by reproducing the spectrum that reveals π-radical cation formation from the electrooxidation of (T(p-OMe)PP)Co(NO) ((T(p-OMe)PP = 5,10,15,20-tetra(p-methoxyphenyl)porphyrinato dianion). Importantly, we demonstrate its use for the facile detection of unstable redox products not previously detected by current spectroelectrochemical methods. We obtain, for the first time, the experimental UV-vis spectrum of the short-lived fac-[(dppe)Mn(CO)(3)Br](+) cation, a hitherto uncharacterized intermediate that forms during the archetypal redox-induced fac-to-mer isomerization of (dppe)Mn(CO)(3)Br (dppe = diphenylphosphinoethane). Spectral features of the Mn-containing species have been verified by comparison to theoretical spectra calculated by time-dependent density functional theory methods.

  19. A Practical Deconvolution Computation Algorithm to Extract 1D Spectra from 2D Images of Optical Fiber Spectroscopy

    CERN Document Server

    Li, Guangwei; Bai, Zhongrui

    2015-01-01

    Bolton and Schlegel presented a promising deconvolution method to extract 1D spectra from a 2D optical fiber spectral CCD image. The method could eliminate the PSF difference between fibers, extract spectra to the photo noise level, as well as improve the resolution. But the method is limited by its huge computation requirement and thus cannot be implemented in actual data reduction. In this article, we develop a practical computation method to solve the computation problem. The new computation method can deconvolve a 2D fiber spectral image of any size with actual PSFs, which may vary with positions. Our method does not require large amounts of memory and can extract a 4k multi 4k noise-free CCD image with 250 fibers in 2 hr. To make our method more practical, we further consider the influence of noise, which is thought to be an intrinsic illposed problem in deconvolution algorithms. We modify our method with a Tikhonov regularization item to depress the method induced noise. Compared with the results of tra...

  20. Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Barbituric Acid Derivatives Substituted with Schiff Base

    Institute of Scientific and Technical Information of China (English)

    SUN,Gang(孙刚); QIU,Yong-Qing(仇永清); SUN,Hai-Zhu(孙海珠); SU,Zhong-Min(苏忠民); FENG,Jing-Dong(冯静东); ZHU,Yu-Lan(朱玉兰)

    2004-01-01

    The structures of barbituric acid derivatives substituted with Schiff base were optimized using ab initio HF method at 6-31G basis set.Based on the optimized structures,the electronic spectra were obtained by INDO/CI method.The second-order nonlinear optical (NLO) coefficients βu were calculated according to the sum-over-states (SOS) formula.In addition,the effect of conjugation on electronic spectra and second-order NLO coefficients was investigated.The influence of exchange between C and N atoms as well as the substituted effect on the barbituric acid was discussed.It was indicated that the exchange between C and N atoms on Schiff base is important for enhancing the NLO coefficient of the whole molecule with donor and acceptor (D-A).Meanwhile significant changes in electron donation and acception were observed as substituents changes positions.Among the designed models,molecule 1b has maximal βμ value of 124.65 × 10-30 esu.About molecule 1b,barbituric acid is considered as an accepted electronic group and the position of N atom on Schiff base is close to it.

  1. Integrating seasonal optical and thermal infrared spectra to characterize urban impervious surfaces with extreme spectral complexity: a Shanghai case study

    Science.gov (United States)

    Wang, Wei; Yao, Xinfeng; Ji, Minhe

    2016-01-01

    Despite recent rapid advancement in remote sensing technology, accurate mapping of the urban landscape in China still faces a great challenge due to unusually high spectral complexity in many big cities. Much of this complication comes from severe spectral confusion of impervious surfaces with polluted water bodies and bright bare soils. This paper proposes a two-step land cover decomposition method, which combines optical and thermal spectra from different seasons to cope with the issue of urban spectral complexity. First, a linear spectral mixture analysis was employed to generate fraction images for three preliminary endmembers (high albedo, low albedo, and vegetation). Seasonal change analysis on land surface temperature induced from thermal infrared spectra and coarse component fractions obtained from the first step was then used to reduce the confusion between impervious surfaces and nonimpervious materials. This method was tested with two-date Landsat multispectral data in Shanghai, one of China's megacities. The results showed that the method was capable of consistently estimating impervious surfaces in highly complex urban environments with an accuracy of R2 greater than 0.70 and both root mean square error and mean average error less than 0.20 for all test sites. This strategy seemed very promising for landscape mapping of complex urban areas.

  2. Temperature transformations of optical spectra in semiconductor flat heterostructures with quantum wells.

    Science.gov (United States)

    Kondryuk, D V; Derevyanchuk, A V; Kramar, V M

    2016-04-20

    The results of theoretical study of the temperature dependence of a long-wave range fundamental absorption edge in flat nanoheterostructures with a single quantum well (nanofilms) are adduced. The quantum well is assumed to be rectangular, of finite depth, and with unstrained heterojunctions as the nanofilm surface. Energies of electrons, holes, and excitons have been calculated within the framework of the effective mass model using the Green functions techniques, with account of their interaction with polar optical phonons confined within a quantum well. Numerical calculations are performed for nanofilms β-CdS/β-HgS/β-CdS and Al0.3Ga0.7As/GaAs/Al0.3Ga0.7As. It is shown that interaction with optical phonons causes a long-wave shift of the threshold frequency of the fundamental absorption band and a shift of exciton peaks by hundreds of Å for the first mentioned nanofilm and by dozens of Å for the second one, which is characterized by lower magnitudes of the constants of the electron-phonon coupling. The shift magnitude, as well as the height and half-width of the exciton absorption band, changes when the temperature exceeds 80 and 100 K, respectively.

  3. Analysis of the Early-Time Optical Spectra of SN 2011fe in M101

    CERN Document Server

    Parrent, J T; Friesen, B; Thomas, R C; Fesen, R A; Milisavljevic, D; Bianco, F B; Dilday, B; Nugent, P; Baron, E; Arcavi, I; Ben-Ami, S; Bersier, D; Bildsten, L; Bloom, J; Cao, Y; Cenko, S B; Filippenko, A V; Gal-Yam, A; Kasliwal, M M; Konidaris, N; Kulkarni, S R; Law, N M; Levitan, D; Maguire, K; Mazzali, P A; Ofek, E O; Pan, Y; Polishook, D; Poznanski, D; Quimby, R M; Silverman, J M; Sternberg, A; Sullivan, M; Walker, E S; Buton, C; Pereira, R

    2012-01-01

    The nearby Type Ia supernova SN 2011fe in M101 (cz=241 km s^-1) provides a unique opportunity to study the early evolution of a "normal" Type Ia supernova, its compositional structure, and its elusive progenitor system. We present 18 high signal-to-noise spectra of SN 2011fe during its first month beginning 1.2 days post-explosion and with an average cadence of 1.8 days. This gives a clear picture of how various line-forming species are distributed within the outer layers of the ejecta, including that of unburned material (C+O). We follow the evolution of C II absorption features until they diminish near maximum light, showing overlapping regions of burned and unburned material between ejection velocities of 10,000 and 16,000 km s^-1. This supports the notion that incomplete burning, in addition to progenitor scenarios, is a relevant source of spectroscopic diversity among SNe Ia. The observed evolution of the highly Doppler-shifted O I 7774 absorption features detected within five days post-explosion indicat...

  4. Quantitative Studies of the Optical and UV Spectra of Galactic Early B Supergiants

    Science.gov (United States)

    Searle, S. C.; Prinja, R. K.; Massa, D.; Ryans, R.

    2008-01-01

    We undertake an optical and ultraviolet spectroscopic analysis of a sample of 20 Galactic B0-B5 supergiants of luminosity classes Ia, Ib, Iab, and II. Fundamental stellar parameters are obtained from optical diagnostics and a critical comparison of the model predictions to observed UV spectral features is made. Methods. Fundamental parameters (e.g., T(sub eff), log L(sub *), mass-loss rates and CNO abundances) are derived for individual stars using CMFGEN, a nLTE, line-blanketed model atmosphere code. The impact of these newly derived parameters on the Galactic B supergiant Ten scale, mass discrepancy, and wind-momentum luminosity relation is examined. Results. The B supergiant temperature scale derived here shows a reduction of about 1000-3000 K compared to previous results using unblanketed codes. Mass-loss rate estimates are in good agreement with predicted theoretical values, and all of the 20 BO-B5 supergiants analysed show evidence of CNO processing. A mass discrepancy still exists between spectroscopic and evolutionary masses, with the largest discrepancy occuring at log (L/(solar)L approx. 5.4. The observed WLR values calculated for B0-B0.7 supergiants are higher than predicted values, whereas the reverse is true for B1-B5 supergiants. This means that the discrepancy between observed and theoretical values cannot be resolved by adopting clumped (i.e., lower) mass-loss rates as for O stars. The most surprising result is that, although CMFGEN succeeds in reproducing the optical stellar spectrum accurately, it fails to precisely reproduce key UV diagnostics, such as the N v and C IV P Cygni profiles. This problem arises because the models are not ionised enough and fail to reproduce the full extent of the observed absorption trough of the P Cygni profiles. Conclusions. Newly-derived fundamental parameters for early B supergiants are in good agreement with similar work in the field. The most significant discovery, however, is the failure of CMFGEN to predict

  5. Quantitative Studies of the Optical and UV Spectra of Galactic Early B Supergiants

    Science.gov (United States)

    Searle, S. C.; Prinja, R. K.; Massa, D.; Ryans, R.

    2008-01-01

    We undertake an optical and ultraviolet spectroscopic analysis of a sample of 20 Galactic B0-B5 supergiants of luminosity classes Ia, Ib, Iab, and II. Fundamental stellar parameters are obtained from optical diagnostics and a critical comparison of the model predictions to observed UV spectral features is made. Methods. Fundamental parameters (e.g., T(sub eff), log L(sub *), mass-loss rates and CNO abundances) are derived for individual stars using CMFGEN, a nLTE, line-blanketed model atmosphere code. The impact of these newly derived parameters on the Galactic B supergiant Ten scale, mass discrepancy, and wind-momentum luminosity relation is examined. Results. The B supergiant temperature scale derived here shows a reduction of about 1000-3000 K compared to previous results using unblanketed codes. Mass-loss rate estimates are in good agreement with predicted theoretical values, and all of the 20 BO-B5 supergiants analysed show evidence of CNO processing. A mass discrepancy still exists between spectroscopic and evolutionary masses, with the largest discrepancy occuring at log (L/(solar)L approx. 5.4. The observed WLR values calculated for B0-B0.7 supergiants are higher than predicted values, whereas the reverse is true for B1-B5 supergiants. This means that the discrepancy between observed and theoretical values cannot be resolved by adopting clumped (i.e., lower) mass-loss rates as for O stars. The most surprising result is that, although CMFGEN succeeds in reproducing the optical stellar spectrum accurately, it fails to precisely reproduce key UV diagnostics, such as the N v and C IV P Cygni profiles. This problem arises because the models are not ionised enough and fail to reproduce the full extent of the observed absorption trough of the P Cygni profiles. Conclusions. Newly-derived fundamental parameters for early B supergiants are in good agreement with similar work in the field. The most significant discovery, however, is the failure of CMFGEN to predict

  6. Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; García Lastra, Juan Maria; Lopez, M. J.

    2010-01-01

    The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium, and chromium) intercalated between parallel benzene molecules have been studied by time-dependent density functional theory (TDDFT) and many-body perturbation theory. Sandwiches with different number...... the optical properties according to specific functionality targets. The differences in the spectra could be used to identify relative abundances of isomers with different spins in experimental studies. As a salient feature, this theoretical spectroscopic analysis predicts the metallization of the infinite (Ti...

  7. Optical spectra of radio planetary nebulae in the small Magellanic cloud

    Directory of Open Access Journals (Sweden)

    Payne J.L.

    2008-01-01

    Full Text Available We present preliminary results from spectral observations of four (4 candidate radio sources co-identified with known planetary nebulae (PNe in the Small Magellanic Cloud (SMC. These were made using the Radcliffe 1.9-meter telescope in Sutherland, South Africa. These radio PNe were originally found in Australia Telescope Compact Array (ATCA surveys of the SMC at 1.42 and 2.37 GHz, and were further confirmed by new high resolution ATCA images at 6 and 3 cm (400 /200 . Optical PNe and radio candidates are within 200 and may represent a sub- population of selected radio bright objects. Nebular ionized masses of these objects may be 2.6 Mo or greater, supporting the existence of PNe progenitor central stars with masses up to 8 Mo.

  8. An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra

    Science.gov (United States)

    Liégeois, Vincent; Ruud, Kenneth; Champagne, Benoît

    2007-11-01

    We present an analytical time-dependent Hartree-Fock algorithm for the calculation of the derivatives of the electric dipole-magnetic dipole polarizability with respect to atomic Cartesian coordinates. Combined with analogous procedures to determine the derivatives of the electric dipole-electric dipole and electric dipole-electric quadrupole polarizabilities, it enables a fully analytical evaluation of the three frequency-dependent vibrational Raman optical activity (VROA) invariants within the harmonic approximation. The procedure employs traditional non-London atomic orbitals, and the gauge-origin dependence of the VROA intensities has, therefore, been assessed for the commonly used aug-cc-pVDZ and rDPS:3-21G basis sets.

  9. Estimation of Purcell factor from mode-splitting spectra in an optical microcavity

    CERN Document Server

    Ozdemir, Sahin Kaya; He, Lina; Yang, Lan

    2011-01-01

    We investigate scattering process in an ultra-high-Q optical microcavity coupled to subwavelength scatterers by introducing "splitting quality" Qsp, a dimensionless parameter defined as the ratio of the scatterer-induced mode splitting to the total loss of the coupled system. A simple relation is introduced to directly estimate the Purcell factor from single-shot measurement of transmission spectrum of scatterer-coupled cavity. Experiments with polystyrene (PS) and gold (Au) nanoparticles, Erbium ions and Influenza A virions show that Purcell-factor-enhanced preferential funneling of scattering into the cavity mode takes place regardless of the scatterer type. Experimentally determined highest Qsp for single PS and Au nanoparticles are 9.4 and 16.19 corresponding to Purcell factors with lower bounds of 353 and 1049, respectively. The highest observed Qsp was 31.2 for an ensemble of Au particles. These values are the highest Qsp and Purcell factors reported up to date.

  10. Optical Spectra of Radio Planetary Nebulae in the Small Magellanic Cloud

    CERN Document Server

    Payne, J L; Crawford, E J; De Horta, A Y; White, G L; Stootman, F H

    2008-01-01

    We present preliminary results from spectral observations of four candidate radio sources co-identified with known planetary nebulae (PNe) in the Small Magellanic Cloud (SMC). These were made using the Radcliffe 1.9-meter telescope in Sutherland, South Africa. These radio PNe were originally found in Australia Telescope Compact Array (ATCA) surveys of the SMC at 1.42 and 2.37 GHz, and were further confirmed by new high resolution ATCA images at 6 and 3 cm (4"/2"). Optical PNe and radio candidates are within 2" and may represent a subpopulation of selected radio bright objects. Nebular ionized masses of these objects may be 2.6 MSol or greater, supporting the existence of PNe progenitor central stars with masses up to 8 MSol.

  11. Measurement of optical constants of Si and SiO2 from reflection electron energy loss spectra using factor analysis method

    Science.gov (United States)

    Jin, H.; Shinotsuka, H.; Yoshikawa, H.; Iwai, H.; Tanuma, S.; Tougaard, S.

    2010-04-01

    The energy loss functions (ELFs) and optical constants of Si and SiO2 were obtained from quantitative analysis of reflection electron energy loss spectroscopy (REELS) by a new approach. In order to obtain the ELF, which is directly related to the optical constants, we measured series of angular and energy dependent REELS spectra for Si and SiO2. The λ(E )K(ΔE) spectra, which are the product of the inelastic mean free path (IMFP) and the differential inverse IMFP, were obtained from the measured REELS spectra. We used the factor analysis (FA) method to analyze series of λ(E )K(ΔE) spectra for various emission angles at fixed primary beam energy to separate the surface-loss and bulk-loss components. The extracted bulk-loss components enable to obtain the ELFs of Si and SiO2, which are checked by oscillator strength-sum and perfect-screening-sum rules. The real part of the reciprocal of the complex dielectric function was determined by Kramers-Kronig analysis of the ELFs. Subsequently, the optical constants of Si and SiO2 were calculated. The resulting optical constants in terms of the refractive index and the extinction coefficient for Si and SiO2 are in good agreement with Palik's reference data. The results demonstrate the general applicability of FA as an efficient method to obtain the bulk ELF and to determine the optical properties from REELS measurements.

  12. Tracing Quasar Narrow-Line Regions Across Redshift: A Library of High S/N Optical Spectra

    CERN Document Server

    Tammour, A; Richards, G T

    2015-01-01

    In a single optical spectrum, the quasar narrow-line region (NLR) reveals low density, photoionized gas in the host galaxy interstellar medium, while the immediate vicinity of the central engine generates the accretion disk continuum and broad emission lines. To isolate these two components, we construct a library of high S/N optical composite spectra created from the Sloan Digital Sky Survey (SDSS-DR7). We divide the sample into bins of continuum luminosity and Hbeta FWHM that are used to construct median composites at different redshift steps up to 0.75. We measure the luminosities of the narrow-emission lines [NeV]3427, [NeIII]3870, [OIII]5007, and [OII]3728 with ionization potentials (IPs) of 97, 40, 35, and 13.6 eV respectively. The high IP lines' luminosities show no evidence of increase with redshift consistent with no evolution in the AGN SED or the host galaxy ISM illuminated by the continuum. In contrast, we find that the [OII] line becomes stronger at higher redshifts, and we interpret this as a co...

  13. On the complex structure of the optical spectra of a tetragonal calomel single crystal in a wide energy range

    Energy Technology Data Exchange (ETDEWEB)

    Sobolev, V. V., E-mail: sobolev@uni.udm.ru [Udmurt State University (Russian Federation); Sobolev, V. Val. [Izhevsk State Technical University (Russian Federation); Anisimov, D. V. [Udmurt State University (Russian Federation)

    2016-01-15

    The spectral complex of optical functions of the calomel Hg{sub 2}Cl{sub 2} single crystal is determined in the range 0–20 eV at 300 K in unpolarized light. The spectra of the imaginary part of the permittivity ε{sub 2}(E), the bulk–Imε{sup –1} and the surface–Im(1 + ε){sup –1} electron energy losses are decomposed into elementary bands. Their main parameters, including energies and oscillator strengths of the transition bands are determined. Calculations are performed on the basis of the experimental reflectance spectrum of the crystal cleavage. Computer programs based on Kramers–Kronig relations, analytical formulas, and the advanced parameterfree method of combined Argand diagrams are used. The main features of the spectral set of optical functions and the parameters of expansion band components ε{sub 2}(E),–Imε{sup –1}, and–Im(1 + ε){sup –1} are determined.

  14. Kramers-Kronig analysis of molecular evanescent-wave absorption spectra obtained by multimode step-index optical fibers.

    Science.gov (United States)

    Potyrailo, R A; Ruddy, V P; Hieftje, G M

    1996-07-20

    Spectral distortions that arise in evanescent-wave absorption spectra obtained with multimode step-index optical fibers are analyzed both theoretically and experimentally. Theoretical analysis is performed by the application of Kramers-Kronig relations to the real and the imaginary parts of the complex refractive index of an absorbing external medium. It is demonstrated that even when the extinction coefficient of the external medium is small, anomalous dispersion of that medium in the vicinity of an absorption band must be considered. Deviations from Beer's law, band distortions, and shifts in peak position are quantified theoretically as a function of the refractive index and the extinction coefficient of the external medium; the effect of bandwidth for both Lorentzian and Gaussian bands is also evaluated. Numerical simulations are performed for two types of sensing sections in commonly used plastic-clad silica optical fibers. These sensors include an unclad fiber in contact with a lower-index absorbing liquid and a fiber with the original cladding modified with an absorbing species. The numerical results compare favorably with those found experimentally with these types of sensing sections.

  15. Magnetism, optical absorbance, and 19F NMR spectra of nafion films with self-assembling paramagnetic networks

    Energy Technology Data Exchange (ETDEWEB)

    Levin, E. M.; Chen, Q.; Bud' ko, S. L.

    2012-01-15

    Magnetization, optical absorbance, and {sup 19}F NMR spectra of Nafion transparent films as received and doped with Mn{sup 2+}, Co{sup 2+}, Fe{sup 2+}, and Fe{sup 3+} ions with and without treatment in 1H-1,2,4-triazole (trz) have been studied. Doping of Nafion with Fe{sup 2+} and Co{sup 2+} and their bridging to nitrogen of triazole yields a hybrid self-assembling paramagnetic system that exhibits interesting magnetic and optical properties. These include spin crossover phenomena between high-spin (HS) and low-spin (LS) states in Nafion-Fe{sup 2+}-trz and Nafion-Co{sup 2+}-trz accompanied by thermochromic effects in the visible range induced by temperature. A large shift of the magnetization curve induced by a magnetic field in the vicinity of the HS {leftrightarrow} LS, {approx}220 K, observed for Nafion-Fe{sup 2+}-trz has a rate of {approx}6 K/kOe, which is about three orders of magnitude larger than that in bulk spin crossover Fe{sup 2+} materials. Selective response of {sup 19}F NMR signals on doping with paramagnetic ions demonstrates that NMR can be used as spatially resolved method to study Nafion film with paramagnetic network. Both chemical shift and width of {sup 19}F NMR signals show that SO groups of Nafion, Fe or Co ions, and nitrogen of triazole are bonded whereas they form a spin crossover system. Based on a model of nanosize cylinders proposed for Nafion [K. Schmidt-Rohr and Q. Chen, Nat Mater (2008), 75], we suggest that paramagnetic ions are located inside these cylinders, forming self-assembling magnetically and optically active nanoscale networks.

  16. The optical jet of RW Aurigae: excitation temperature and ionization state from long-slit spectra.

    Science.gov (United States)

    Bacciotti, F.; Hirth, G. A.; Natta, A.

    1996-06-01

    The physical properties of the optical jet associated with the T Tauri star RW Aurigae are discussed. The excitation temperature, the hydrogen ionization fraction, the electron and gas densities are estimated in various positions along the flow axis using a diagnostic technique originally developed for the study of the physical conditions in highly collimated Herbig-Haro jets (Bacciotti, Chiuderi & Oliva 1995). The receding portion of the jet (red lobe) has an ionization fraction which is slowly decreasing from about 25% near the star to about 2% at a distance of 6-7" (~1000AU); the hydrogen density is roughly constant with a value of about 10^4^cm^-3^; the temperature shows a slight decline, with typical values of about 4500K. These results are consistent with the idea that the gas is initially ionized in the jet acceleration zone and that the physical conditions in the visible part of the jet are determined by time-dependent hydrogen recombination. It has not been possible to obtain any result for the blue lobe, due to the weakness of the [SII] 6716,6731A lines. The mass-loss and momentum rate in the flow (red lobe) are ˙(M)~5x10^-8^Msun_/yr and ˙(P)~6.5x10^-6^Msun_/yr.km/s.

  17. Origin of the Red-Shifted Optical Spectra Recorded for Aza-BODIPY Dyes.

    Science.gov (United States)

    Karlsson, Joshua K G; Harriman, Anthony

    2016-04-28

    The optical properties are compared for two boron dipyrromethene (BODIPY) dyes that differ by virtue of the substituent at the meso-site, namely, aza-N versus C-methine atoms. Both compounds are equipped with aryl rings at the 3- and 5-positions of the dipyrrin backbone, which help to extend the degree of π-delocalization. The aza-BODIPY dye absorbs and fluoresces at much lower energy than does the conventional BODIPY dye, with red shifts of about 100 nm being observed in fluid solution, but with comparable fluorescence yield and lifetime. Hydrogen bonding donors, such as alcohols, attach to the aza-N atom and promote nonradiative decay without affecting the properties of the conventional dye. Triplet formation is ineffective in the absence of a spin-orbit coupler. Quantum chemical calculations indicate that the electronegative aza-N atom lowers the energy of the LUMO while having little effect on the corresponding HOMO energy. The resultant decrease in the HOMO-LUMO energy gap is primarily responsible for the red shift. The HOMO-LUMO energy gap is also affected by the dihedral angle subtended by the aryl rings, but this is insensitive to the geometry around the central 6-membered ring. The aza-N atom, by virtue of restricting spatial overlap between the HOMO and LUMO, decreases the energy gap between excited-singlet and -triplet states.

  18. [Spectra modulated surface plasmon resonance sensor based on side polished multi-mode optical fiber].

    Science.gov (United States)

    Luo, Yun-Han; Chen, Xiao-Long; Xu, Meng-Yun; Ge, Jia; Zhang, Yi-Long; He, Yong-Hong; Tang, Jie-Yuan; Yu, Jian-Hui; Zhang, Jun; Chen, Zhe; Chen, Xing-Dan

    2014-03-01

    Surface plasmon resonance, which utilizes the resonance of optical evanescent wave with the metal surface plasmon wave, has been developed into a high sensitivity, rapid, label-less measurement method for chemical and biological analysis. In order to improve the spectral sensitivity in refractive index for a side polished fiber surface plasmon resonance sensor, the whole cladding layer and part of core of a multimode fiber was polished off. Additionally, an extra chrome layer with relatively high refractive index was coated on the polished zone before a gold film. The results showed that the sensor can measure the refractive index range from 1.333 to 1. 431 RIU, with the average spectral sensitivity of 4.11 x 10(3) nm RIU(-1), which is better than the reported results. Especially, in the refractive index range of 1. 417 1. 431 RIU, the sensitivity reaches to 1.09 x 10(4) nm RIU(-1). The minimum resolution of approximately 3.6 x 10(-5) RIU was estimated by a combination analysis with the sensor sensitivity and stability. The superiorities possessed by the proposed sensor in high sensitivity, wide detection range, small size and good stability and reproducibility, etc., make it a good candidate for food testing, environmental monitoring, biomedical testing and other related fields.

  19. Two-vibron bound states in the β-Fermi-Pasta-Ulam model

    Institute of Scientific and Technical Information of China (English)

    Hu Xin-Guang; Tang Yi

    2008-01-01

    This paper studies the two-vibron bound states in the β-Fermi-Pasta-Ulam model by means of the number conserving approximation combined with the number state method.The results indicate that on-site,adjacent-site and mixed two-vibron bound states may exist in the model.Specially,wave number has a significant effect on such bound states,which may be considered as the quantum effects of the localized states in quantum systems.

  20. Influence of weak vibrational-electronic couplings on 2D electronic spectra and inter-site coherence in weakly coupled photosynthetic complexes

    Energy Technology Data Exchange (ETDEWEB)

    Monahan, Daniele M.; Whaley-Mayda, Lukas; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States); Ishizaki, Akihito [Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8585 (Japan)

    2015-08-14

    Coherence oscillations measured in two-dimensional (2D) electronic spectra of pigment-protein complexes may have electronic, vibrational, or mixed-character vibronic origins, which depend on the degree of electronic-vibrational mixing. Oscillations from intrapigment vibrations can obscure the inter-site coherence lifetime of interest in elucidating the mechanisms of energy transfer in photosynthetic light-harvesting. Huang-Rhys factors (S) for low-frequency vibrations in Chlorophyll and Bacteriochlorophyll are quite small (S ≤ 0.05), so it is often assumed that these vibrations influence neither 2D spectra nor inter-site coherence dynamics. In this work, we explore the influence of S within this range on the oscillatory signatures in simulated 2D spectra of a pigment heterodimer. To visualize the inter-site coherence dynamics underlying the 2D spectra, we introduce a formalism which we call the “site-probe response.” By comparing the calculated 2D spectra with the site-probe response, we show that an on-resonance vibration with Huang-Rhys factor as small as S = 0.005 and the most strongly coupled off-resonance vibrations (S = 0.05) give rise to long-lived, purely vibrational coherences at 77 K. We moreover calculate the correlation between optical pump interactions and subsequent entanglement between sites, as measured by the concurrence. At 77 K, greater long-lived inter-site coherence and entanglement appear with increasing S. This dependence all but vanishes at physiological temperature, as environmentally induced fluctuations destroy the vibronic mixing.

  1. Ultrafast Quantum Control and Quantum Processing in the Vibronic States of Molecules and Solids

    Science.gov (United States)

    Sussman, Benjamin; Bustard, Philip; England, Duncan; Lausten, Rune

    2014-05-01

    The unusual features of quantum mechanics are enabling the development of technologies not possible with classical physics, including applications in secure communications, quantum processing, and enhanced measurement. Efforts to build these devices utilize nonclassical states in numerous quantum systems, including cavity quantum electrodynamics, trap ions, nuclear spins, etc. as the basis for many prototypes. Here we investigate vibronic states in both molecules and bulk solids as distinct alternatives. We demonstrate a memory for light based on storing photons in the vibrations of hydrogen molecules and the optical phonons of diamond. Both classical and nonclassical photon states are used. These THz-bandwidth memories can be used to store femtosecond pulses for many operational time bins before the states decohere, making them viable for local photonic processing. We investigate decoherence and major sources of competing noise. While sustaining quantum coherence is critical for most quantum processing, rapid dephasing can also be used as a resource in these systems for rapid quantum random number generation, suitable for high-performance cryptography. NSERC

  2. Analysis of the near-resonant fluorescence spectra of a single rubidium atom localized in a three-dimensional optical lattice

    CERN Document Server

    Kim, Wookrae; Kim, Jung-Ryul; Lee, Yea-Lee; Ihm, Jisoon; An, Kyungwon

    2010-01-01

    Supplementary information is presented on the recent work by W. Kim et al. on the matter-wave-tunneling-induced broadening in the near-resonant spectra of a single rubidium atom localized in a three-dimensional optical lattice in a strong Lamb-Dicke regime.

  3. Electronic structure and magneto-optical Kerr effect spectra of ferromagnetic shape-memory Ni-Mn-Ga alloys: Experiment and density functional theory calculations

    Science.gov (United States)

    Uba, S.; Bonda, A.; Uba, L.; Bekenov, L. V.; Antonov, V. N.; Ernst, A.

    2016-08-01

    In this joint experimental and ab initio study, we focused on the influence of the chemical composition and martensite phase transition on the electronic, magnetic, optical, and magneto-optical properties of the ferromagnetic shape-memory Ni-Mn-Ga alloys. The polar magneto-optical Kerr effect (MOKE) spectra for the polycrystalline sample of the Ni-Mn-Ga alloy of Ni60Mn13Ga27 composition were measured by means of the polarization modulation method over the photon energy range 0.8 ≤h ν ≤5.8 eV in magnetic field up to 1.5 T. The optical properties (refractive index n and extinction coefficient k ) were measured directly by spectroscopic ellipsometry using the rotating analyzer method. To complement experiments, extensive first-principles calculations were made with two different first-principles approaches combining the advantages of a multiple scattering Green function method and a spin-polarized fully relativistic linear-muffin-tin-orbital method. The electronic, magnetic, and MO properties of Ni-Mn-Ga Heusler alloys were investigated for the cubic austenitic and modulated 7M-like incommensurate martensitic phases in the stoichiometric and off-stoichiometric compositions. The optical and MOKE properties of Ni-Mn-Ga systems are very sensitive to the deviation from the stoichiometry. It was shown that the ab initio calculations reproduce well experimental spectra and allow us to explain the microscopic origin of the Ni2MnGa optical and magneto-optical response in terms of interband transitions. The band-by-band decomposition of the Ni2MnGa MOKE spectra is presented and the interband transitions responsible for the prominent structures in the spectra are identified.

  4. Modeling of optical spectra of the light-harvesting CP29 antenna complex of photosystem II--part II.

    Science.gov (United States)

    Feng, Ximao; Kell, Adam; Pieper, Jörg; Jankowiak, Ryszard

    2013-06-01

    Until recently, it was believed that the CP29 protein from higher plant photosystem II (PSII) contains 8 chlorophylls (Chl's) per complex (Ahn et al. Science 2008, 320, 794-797; Bassi et al. Proc. Natl. Acad. Sci. U.S.A. 1999, 96, 10056-10061) in contrast to the 13 Chl's revealed by the recent X-ray structure (Pan et al. Nat. Struct. Mol. Biol. 2011, 18, 309-315). This disagreement presents a constraint on the interpretation of the underlying electronic structure of this complex. To shed more light on the interpretation of various experimental optical spectra discussed in the accompanying paper (part I, DOI 10.1021/jp4004328 ), we report here calculated low-temperature (5 K) absorption, fluorescence, hole-burned (HB), and 300 K circular dichroism (CD) spectra for CP29 complexes with a different number of pigments. We focus on excitonic structure and the nature of the low-energy state using modeling based on the X-ray structure of CP29 and Redfield theory. We show that the lowest energy state is mostly contributed to by a612, a611, and a615 Chl's. We suggest that in the previously studied CP29 complexes from spinach (Pieper et al. Photochem. Photobiol.2000, 71, 574-589) two Chl's could have been lost during the preparation/purification procedure, but it is unlikely that the spinach CP29 protein contains only eight Chl's, as suggested by the sequence homology-based study (Bassi et al. Proc. Natl. Acad. Sci. U.S.A.1999, 96, 10056-10061). The likely Chl's missing in wild-type (WT) CP29 complexes studied previously (Pieper et al. Photochem. Photobiol. 2000, 71, 574-589) include a615 and b607. This is why the nonresonant HB spectra shown in that reference were ~1 nm blue-shifted with the low-energy state mostly localized on about one Chl a (i.e., a612) molecule. Pigment composition of CP29 is discussed in the context of light-harvesting and excitation energy transfer.

  5. Theoretical analysis of the S{sub 2}←S{sub 0} vibronic spectrum of the 2-pyridone dimer

    Energy Technology Data Exchange (ETDEWEB)

    Kopec, Sabine; Köppel, Horst [Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)

    2016-01-14

    The interplay between excitonic and vibronic coupling in hydrogen-bonded molecular dimers leads to complex spectral structures and other intriguing phenomena such as a quenching of the excitonic energy splitting. We recently extended our analysis from that of the quenching mechanism to the theoretical investigation of the complete vibronic spectrum for the ortho-cyanophenol dimer. We now apply the same approach to the vibronic spectrum of the 2-pyridone dimer and discuss the assignment of vibronic lines to gain insight into the underlying coupling mechanism. This is based on potential energy surfaces obtained at the RI-CC2/aug-cc-pVTZ level. They are used for the dynamical analysis in the framework of a multi-mode vibronic coupling approach. The theoretical results based on the quadratic vibronic coupling model are found to be in good agreement with the experimental resonant two-photon ionization spectrum.

  6. Simulations and analysis of the Raman scattering and differential Raman scattering/Raman optical activity (ROA) spectra of amino acids, peptides and proteins in aqueous solution

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.; Nieminen, R. M.; Bohr, Jakob

    2000-01-01

    The Raman and Raman optical activity (ROA) spectra of amino acids and small peptides in aqueous solution have been simulated by density functional theory and restricted Hartree/Fock methods. The treatment of the aqueous environment in treated in two ways. The water molecules in the first hydration...... shell which strongly interact with the molecule are treated explicitly while the waters in the bulk are treated by a continuum model. The structures are optimized and the harmonic force elds are calculated. The derivatives needed to simulate the Raman and ROA intensities are calculated from first...... principles. The simulated Raman and ROA spectra have been compared to recently meassured spectra on amino acids and peptides. The simulations and understanding from them are used to interpret the Raman and ROA spectra of proteins. A comparison to vibrational absorption (VA) and vibrational circular dichroism...

  7. Quasi-ordering of composition fluctuations and their interaction with lattice imperfections in an optical spectra of dilute nitride alloys

    Science.gov (United States)

    Mintairov, A. M.; He, Y.; Merz, J. L.; Jin, Y.; Goldman, R. S.; Kudrawiec, R.; Misiewicz, J.; Akimov, I. A.; Yakovlev, D. R.; Bayer, M.

    2016-09-01

    Using optical spectroscopy experiments, including conventional low-temperature photo-reflectance and photoluminescence (PL) together with time-resolved PL and near-field magneto PL, we distinguish between statistical composition fluctuations (CFs) and nitrogen clusters (Ncl) in i- and n-type GaAs1-x N x alloys (x = 0.01-0.03). We measured the size (l = 3-24 nm), activation energy (E a = 15-30 meV) and density (n l ˜ 1011 cm-2) of CFs in i-type material. In n-type material we resolved the emission of nitrogen clusters (Ncl) having activation energy ˜70 meV and density n cl ˜ 1012 cm-2. Analysis of l and E a values in i-GaAs1-x N x revealed a strong interaction between substitutional (Ns) and interstitial (Ni) nitrogen, which results in band gap splitting accompanied by activation of the heavy-hole exciton and Ncl emission. In the optical spectra of i-GaAs1-x N x , we suggest the identification of different Ni species and Ni-Ns arrangements, and in n-GaAs1-x N x we observed activation/suppression of Ncl/CF emission and interference between CFs and ionized donors. Using numerical analysis of amplitude, size and density of CFs we revealed unexpected quasi-ordering which results in modulation of CFs having period 2l. This is consistent with the high n l values observed. We show that this quasi-ordering, arising from statistical non-uniformity of the CFs, creates a set of latent states, which allows us to probe exciton properties, defect density and the structural homogeneity in GaAs1-x N x .

  8. Optical gain spectra of unstrained graded GaAs/Al{sub x}Ga{sub 1−x}As quantum well laser

    Energy Technology Data Exchange (ETDEWEB)

    Albuquerque, E.L. [Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, RN (Brazil); Fulco, U.L., E-mail: umbertofulco@gmail.com [Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, RN (Brazil); Vasconcelos, M.S. [Escola de Ciências e Tecnologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, RN (Brazil); Mauriz, P.W. [Departamento de Física, Instituto Federal de Educação, Ciência e Tecnologia do Maranhão, 65020-300 São Luís, MA (Brazil)

    2013-02-15

    We have calculated the optical gain spectra in unstrained graded GaAs/Al{sub x}Ga{sub 1−x}As single quantum well lasers as a function of the energy of the radiation, the quantum well width and the interface thickness. The optical gain spectra were calculated using the density matrix approach (Luttinger–Kohn method), considering the parabolic band model (conduction band), all subband mixing between the heavy and light holes (valence band), and the transversal electrical light polarization. Our results show that the optical peak gain is sensitive to the width and the graded profile of the interfaces, and is blue-shifted as a function of the interface width.

  9. Intramolecular charge delocalization and nonlinear optical properties of push-pull chromophore 1-(4-N,N-dimethylaminopyridinium) acetic acid bromide monohydrate from vibrational spectra.

    Science.gov (United States)

    John, C Jesintha; Amalanathan, M; Sajan, D; Lakshmi, K Udaya; Joe, I Hubert

    2011-01-01

    FT-Raman and FT-IR spectra of the nonlinear optical crystal 1-(4-N,N-dimethylaminopyridinium) acetic acid bromide monohydrate have been recorded and analyzed. The equilibrium geometry, vibrational wavenumbers and the first order hyperpolarizability of the crystal have been calculated with the help of density functional theory computations. The assignments of the vibrational spectra have been carried out with the help of Scaled Quantum Mechanic force field theory. Optimized geometry gives the charge transfer interaction of the pyridine ring and the amino group in the electron-donor side of the nonlinear optic chromophore. Electron-phonon coupling and O-H⋯O interactions in making the molecule nonlinear optical active have been analyzed based on the vibrational spectral features. The Natural Bond Orbital analysis confirms the occurrence of strong intermolecular O-H⋯O hydrogen bonding. Copyright © 2010 Elsevier B.V. All rights reserved.

  10. Principal component analysis for the forensic discrimination of black inkjet inks based on the Vis-NIR fibre optics reflection spectra.

    Science.gov (United States)

    Gál, Lukáš; Oravec, Michal; Gemeiner, Pavol; Čeppan, Michal

    2015-12-01

    Nineteen black inkjet inks of six different brands were examined by fibre optics reflection spectroscopy in Visible and Near Infrared Region (Vis-NIR FORS) directly on paper with a view to achieving good resolution between them. These different inks were tested on nineteen different inkjet printers from three brands. Samples were obtained from prints by reflection probe. Processed reflection spectra in the range 500-1000 nm were used as samples in principal component analysis. Variability between spectra of the same ink obtained from different prints, as well as between spectra of square areas and lines was examined. For both spectra obtained from square areas and lines reference, Principal Component Analysis (PCA) models were created. According to these models, the inkjet inks were divided into clusters. PCA method is able to separate inks containing carbon black as main colorant from the other inks using other colorants. Some spectra were recorded from another piece of printer and used as validation samples. Spectra of validation samples were projected onto reference PCA models. According to position of validation samples in score plots it can be concluded that PCA based on Vis-NIR FORS can reliably differentiate inkjet inks which are included in the reference database. The presented method appears to be a suitable tool for forensic examination of questioned documents containing inkjet inks. Inkjet inks spectra were obtained without extraction or cutting sample with possibility to measure out of the laboratory.

  11. The Spectral Temperature of Optically Thick Outflows with Application to Light Echo Spectra from $\\eta$~Carinae's Giant Eruption

    CERN Document Server

    Owocki, Stanley P

    2016-01-01

    The detection by Rest et al. (2012) of light echoes from $\\eta$ Carinae has provided important new observational constraints on the nature of its 1840's era giant eruption. Spectra of the echoes suggest a relatively cool spectral temperature of about 5500K, lower than the lower limit of about 7000K suggested in the optically thick wind outflow analysis of Davidson (1987). This has lead to a debate about the viability of this steady wind model relative to alternative, explosive scenarios. Here we present an updated analysis of the wind outflow model using newer low-temperature opacity tabulations and accounting for the stronger mass loss implied by the $>$10 Msun mass now inferred for the Homunculus. A major conclusion is that, because of the sharp drop in opacity due to free electron recombination for $T<$6500K, a low temperature of about 5000K is compatible with, and indeed expected from, a wind with the extreme mass loss inferred for the eruption. Within a spherical gray model in radiative equilibrium, w...

  12. An optical study of amorphous (Se{sub 80}Te{sub 20}){sub 100-x}Ge{sub x} thin films using their transmission spectra

    Energy Technology Data Exchange (ETDEWEB)

    Mainika; Thakur, Nagesh [Department of Physics, H P University, Summer Hill Shimla, HP-171005 (India); Sharma, Pankaj; Katyal, S C [Department of Physics, Jaypee University of Information Technology, Waknaghat-173215 (India)], E-mail: mainika_phy@rediffmail.com, E-mail: pankaj.sharma@juit.ac.in

    2008-12-07

    Optical constants (refractive index and extinction coefficient) have been studied for a-(Se{sub 80}Te{sub 20}){sub 100-x}Ge{sub x} (x = 0, 2, 4, 6) thin films using transmission spectra in the wavelength range 500-2500 nm. It is observed from optical transmission measurements that the optical energy gap (E{sub g}) increases while the refractive index (n) and the extinction coefficient (k) decrease with the incorporation of Ge in the Se-Te system. The increase in the optical energy gap is interpreted by correlating the optical energy gap with the decrease in electronegativity and increase in the heat of atomization (H{sub s}). The dispersion of the refractive index is discussed in terms of the single-oscillator Wemple-DiDomenico model.

  13. General formulation of vibronic spectroscopy in internal coordinates.

    Science.gov (United States)

    Baiardi, Alberto; Bloino, Julien; Barone, Vincenzo

    2016-02-28

    Our general platform integrating time-independent and time-dependent evaluations of vibronic effects at the harmonic level for different kinds of absorption and emission one-photon, conventional and chiral spectroscopies has been extended to support various sets of internal coordinates. Thanks to the implementation of analytical first and second derivatives of different internal coordinates with respect to cartesian ones, both vertical and adiabatic models are available, with the inclusion of mode mixing and, possibly, Herzberg-Teller contributions. Furthermore, all supported non-redundant sets of coordinates are built from a fully automatized algorithm using only a primitive redundant set derived from a bond order-based molecular topology. Together with conventional stretching, bending, and torsion coordinates, the availability of additional coordinates (including linear and out-of-plane bendings) allows a proper treatment of specific systems, including, for instance, inter-molecular hydrogen bridges. A number of case studies are analysed, showing that cartesian and internal coordinates are nearly equivalent for semi-rigid systems not experiencing significant geometry distortions between initial and final electronic states. At variance, delocalized (possibly weighted) internal coordinates become much more effective than their cartesian counterparts for flexible systems and/or in the presence of significant geometry distortions accompanying electronic transitions.

  14. Forces in EDO-TTF: Theoretical study of isotope and charge effects on vibronic coupling

    Science.gov (United States)

    Tokunaga, Ken

    Isotope and charge effects on vibronic coupling constant (V) and energy gradient (g) of ethylenedioxy-tetrathiafulvalen (EDO-TTF) upon the electron injection into cation and electron removal from neutral molecule are investigated. It is found that normal modes which include C = C stretching motion generally have large V and g. For electron removal, three normal modes (v460, v470, and v480) have large Vi+ and gi+, and deuteration results in decrease of V46+ and increase of V47+. For electron injection, five normal modes (ν+42, ν+44, ν+45, ν+47, and ν+48) have large vi0 and gi0 deuteration results in increase of V045 and V048 and decrease of V047. From the analysis of vibronic coupling constants using vibronic coupling density (VCD), regional vibronic coupling constant (RVCC), and atomic vibronic coupling constant (AVCC), it is revealed that the change in normal mode vectors (d) due to the deuteration and electron removal (or injection) leads to the change in V.

  15. Infrared Absorption Spectra of Jahn-Teller Systems: Application to the Transition-Metal Trifluorides MnF3 and NiF3.

    Science.gov (United States)

    Mondal, Padmabati; Domcke, Wolfgang

    2014-05-14

    The theory for the calculation of vibronic absorption spectra within a Jahn-Teller (JT) active electronic state from first principles has been developed. The infrared absorption spectra of the (5)E' ground state, the low-lying (5)E″ excited state of MnF3, and the (4)E' state of NiF3 have been computed and analyzed. Dipole moment derivatives have been determined by a linear-plus-quadratic expansion of nuclear dipole moment functions in the JT-active coordinates. Electronic transition dipole moments have been taken into account in the Condon approximation in the diabatic representation. The initial and final vibronic states have been expanded in a product of diabatic electronic states and vibrational basis functions. The effect of spin-orbit coupling on the vibronic infrared spectra of these molecules in their JT-active electronic states has been investigated, by employing the Breit-Pauli spin-orbit operator. The effect of temperature on the vibronic infrared spectra has also been explored. These results represent the first theoretical study of vibronic infrared spectra of JT-active states in transition metal compounds.

  16. Signatures of the non-Maxwellian $\\kappa$-distributions in optically thin line spectra \\subtitle{I. Theory and synthetic Fe IX--XIII spectra}

    CERN Document Server

    Dudík, J; Mason, H E; Dzifčáková, E

    2014-01-01

    We investigate the possibility of diagnosing the degree of departure from the Maxwellian distribution using single-ion spectra originating in astrophysical plasmas in collisional ionization equilibrium. New atomic data for excitation of Fe IX-XIII are integrated under the assumption of a kappa-distribution of electron energies. Diagnostic methods using lines of a single ion formed at any wavelength are explored. Such methods minimize uncertainties from the ionization and recombination rates, as well as the possible presence of non-equilibrium ionization. Approximations to the collision strengths are also investigated. The calculated intensities of most of the Fe IX-XIII EUV lines show consistent behaviour with kappa at constant temperature. Intensities of these lines decrease with kappa, with the vast majority of ratios of strong lines showing little or no sensitivity to kappa. Several of the line ratios, especially involving temperature-sensitive lines, show a sensitivity to kappa that is of the order of sev...

  17. Vibrational analysis of various irotopes of L-alanyl-L-alanine in aqueous solution: Vibrational Absorption (VA), Vibrational Circular Dichroism (VCD), Raman and Raman Optical Activity (ROA) Spectra

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.; Nieminen, R.M.; Knapp-Mohammady, M.

    2003-01-01

    In a recent work (Knapp-Mohammady, M.; Jalkanen, K. J.; Nardi, F.; Wade, R. C.; Suhai, S. Chem Phys 1999, 240, 63-77) the structures of the zwitterionic species Of L-alanyI-L-alanine (LALA) in aqueous solution using a combination of molecular mechanics (MM) and density functional theory (DFT) have...... been reported. Subsequently, the vibrational absorption (VA) and vibrational circular dichroism (VCD) and the Raman and Raman Optical Activity (ROA) spectra have been reported. In this work an analysis of the aqueous solution VA, VCD, Raman, and ROA spectra for various isotopomers of LALA are reported...... pattern could be reproduced with the DIFT atomic axial tensors calculated for the LALA plus explicit water molecules. The continuum treatment of the solvent for the calculation of these tensors appeirs to be a secondary effect. The ROA spectra are not well reproduced due to the failure to take...

  18. Optical spectra and local structure of Eu3+ ions doped in Nb2O5-La2O3-B2O3-BaO glasses

    Institute of Scientific and Technical Information of China (English)

    Haiping Xia; Jianli Zhang; Jinhao Wang; Yuepin Zhang

    2006-01-01

    @@ The xNb2O5-(15-x)La2O3-40B2O3-45BaO (x = 5, 7.5, 12.5 mol%) glasses doped with Eu3+ ions in 1mol% are fabricated by the melting method. The Fourier transform infrared (FTIR) spectra, phonon sideband spectra, emission and excitation spectra of the glasses are measured. The crystal field parameter and coordination number of Eu3+ ions in the glasses are obtained according to the splitting of their 5D0 - 7F1levels. The intensity parameters Ω2 and Ω4 of Eu3+ ions for optical transition are calculated from their emission spectra in terms of reduced matrix U(t) (λ= 2,4,6) character for optical transitions. The results indicate that the intensity parameters Ω2 and Ω4 increase with the increase of Nb2O5 content, suggesting that the symmetry becomes lower, the band of Eu and O atoms becomes stronger and the covalence increases with the increase of Nb2O5 content.

  19. Quantitative analysis of reflection electron energy loss spectra to determine electronic and optical properties of Fe–Ni alloy thin films

    Energy Technology Data Exchange (ETDEWEB)

    Tahir, Dahlang, E-mail: dtahir@fmipa.unhas.ac.id [Department of Physics, Hasanuddin University, Makassar 90245 (Indonesia); Oh, Sukh Kun [Department of Physics, Chungbuk National University, Cheongju 362-763 (Korea, Republic of); Kang, Hee Jae, E-mail: hjkang@cbu.ac.kr [Department of Physics, Chungbuk National University, Cheongju 362-763 (Korea, Republic of); Tougaard, Sven, E-mail: svt@sdu.dk [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, Odense DK-5230 (Denmark)

    2016-01-15

    Highlights: • Electronic and optical properties of Fe-Ni alloy thin films grown on Si (1 0 0) were studied via quantitative analyses of reflection electron energy loss spectra (REELS). • The energy loss functions (ELF) are dominated by a plasmon peak at 23.6 eV for Fe and moves gradually to lower energies in Fe-Ni alloys towards the bulk plasmon energy of Ni at 20.5 eV. • Fe has a strong effect on the dielectric and optical properties of Fe-Ni alloy thin films even for an alloy with 72% Ni. Electronic and optical properties of Fe-Ni alloy thin films grown on Si (1 0 0) were studied via quantitative analyses of reflection electron energy loss spectra (REELS). - Abstract: Electronic and optical properties of Fe–Ni alloy thin films grown on Si (1 0 0) by ion beam sputter deposition were studied via quantitative analyses of reflection electron energy loss spectra (REELS). The analysis was carried out by using the QUASES-XS-REELS and QUEELS-ε(k,ω)-REELS softwares to determine the energy loss function (ELF) and the dielectric functions and optical properties by analyzing the experimental spectra. For Ni, the ELF shows peaks around 3.6, 7.5, 11.7, 20.5, 27.5, 67 and 78 eV. The peak positions of the ELF for Fe{sub 28}Ni{sub 72} are similar to those of Fe{sub 51}Ni{sub 49}, even though there is a small peak shift from 18.5 eV for Fe{sub 51}Ni{sub 49} to 18.7 eV for Fe{sub 28}Ni{sub 72}. A plot of n, k, ε{sub 1}, and ε{sub 2} shows that the QUEELS-ε(k,ω)-REELS software for analysis of REELS spectra is useful for the study of optical properties of transition metal alloys. For Fe–Ni alloy with high Ni concentration (Fe{sub 28}Ni{sub 72}), ε{sub 1}, and ε{sub 2} have strong similarities with those of Fe. This indicates that the presence of Fe in the Fe–Ni alloy thin films has a strong effect.

  20. Vibronic enhancement of excitation energy transport: Interplay between local and non-local exciton-phonon interactions

    Science.gov (United States)

    Lee, Myeong H.; Troisi, Alessandro

    2017-02-01

    It has been reported in recent years that vibronic resonance between vibrational energy of the intramolecular nuclear mode and excitation-energy difference is crucial to enhance excitation energy transport in light harvesting proteins. Here we investigate how vibronic enhancement induced by vibronic resonance is influenced by the details of local and non-local exciton-phonon interactions. We study a heterodimer model with parameters relevant to the light-harvesting proteins with the surrogate Hamiltonian quantum dynamics method in a vibronic basis. In addition, the impact of field-driven excitation on the efficiency of population transfer is compared with the instantaneous excitation, and the effect of multi-mode vibronic coupling is presented in comparison with the coupling to a single effective vibrational mode. We find that vibronic enhancement of site population transfer is strongly suppressed with the increase of non-local exciton-phonon interaction and increasing the number of strongly coupled high-frequency vibrational modes leads to a further decrease in vibronic enhancement. Our results indicate that vibronic enhancement is present but may be much smaller than previously thought and therefore care needs to be taken when interpreting its role in excitation energy transport. Our results also suggest that non-local exciton-phonon coupling, which is related to the fluctuation of the excitonic coupling, may be as important as local exciton-phonon coupling and should be included in any quantum dynamics model.

  1. Anharmonicity effects in impurity-vacancy centers in diamond revealed by isotopic shifts and optical measurements

    Science.gov (United States)

    Ekimov, E. A.; Krivobok, V. S.; Lyapin, S. G.; Sherin, P. S.; Gavva, V. A.; Kondrin, M. V.

    2017-03-01

    We studied isotopically enriched nano- and microdiamonds with optically active GeV- centers synthesized at high pressures and high temperatures in nonmetallic growth systems. The influence of isotopic composition on optical properties has been thoroughly investigated by photoluminescence-excitation (PLE) and photoluminescence (PL) spectroscopy to get insight into the nature and electronic structure of this color center. We have demonstrated that the large frequency defect (difference between oscillation frequencies in the ground and excited electronic states) does bring about large discrepancy between PLE and PL spectra and comparatively high isotopic shift of the zero phonon line. Both effects seem to be rather common to split-vacancy centers (for example SiV-), where the frequency defect reaches record high values. Isotopic substitution of carbon atoms in the diamond lattice results in even larger shifts, which are only partially accounted for by a redistribution of electron density caused by the volume change of the diamond lattice. It was shown that the vibronic frequency in this case does not depend on the mass of carbon atoms. The greatest part of this isotopic shift is due to anharmonicity effects, which constitute a substantial part of vibronic frequency observed in this center. The exact physical mechanism, which leads to significant enhancement of anharmonicity on substitution of 12C to 13C, is yet to be clarified.

  2. Analysis of vibronic interactions in the molecules of cross-conjugated ketones

    Directory of Open Access Journals (Sweden)

    Kompaneez V.V.

    2017-01-01

    Full Text Available We have done quantitative analysis of vibronic parameters of two cross-conjugated δ-dimethylaminoketones. The research shows the influence of С-N and C=O bonds in the rings, and the radicals with nitro compounds on the vibronic parameters of characteristic bands, which describe the state (vibrations, types of deformation under excitation of the phenyl ring and the polyene bridge. Results described impact of the substituent’s nature on the parameters of intra- and intermolecular interactions presents for the studied compounds.

  3. Determination of Coordination Configuration of Rare Earth Ionswith Aminoacids in Solutions with Cooperative Vibronic Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The use of cooperative vibronic spectroscopy to measure coordination numbers of the ligands surrounding rare earth ions in solutions was proposed and demonstrated. It is shown that the time-resolved cooperative vibronic spectroscopy is a very useful technique for the determination of the ligand type and ligand number for different coordination groups. Coordination configuration of arginine with Tb3+ in solutions with different pH values was studied. It demonstrates that the carboxyl of arginine can replace H2O to coordinate with Tb3+ and the coordination number of carboxyl increases with the increase of pH value of the solutions.

  4. Analysis of vibronic interactions in the molecules of cross-conjugated ketones

    Science.gov (United States)

    Kompaneez, V. V.; Vasilieva, I. A.

    2016-12-01

    We have done quantitative analysis of vibronic parameters of two cross-conjugated δ-dimethylaminoketones. The research shows the influence of C-N and C=O bonds in the rings, and the radicals with nitro compounds on the vibronic parameters of characteristic bands, which describe the state (vibrations, types of deformation under excitation) of the phenyl ring and the polyene bridge. Results described impact of the substituent's nature on the parameters of intra- and intermolecular interactions presents for the studied compounds.

  5. Abundances of disk and bulge giants from hi-res optical spectra: I. O, Mg, Ca, and Ti in the Solar neighborhood and Kepler field samples

    CERN Document Server

    Jönsson, H; Nordlander, T; Pehlivan, A; Hartman, H; Jönsson, P; Eriksson, K

    2016-01-01

    The galactic bulge is a significant part of our galaxy, but it is hard to observe, being both distant and covered by dust in the disk. Therefore there do not exist many hi-res optical spectra of bulge stars with large wavelength coverage, whose determined abundances can be compared with nearby, similarly analyzed stellar samples. We aim to determine the, for chemical evolution models, so important alpha elements of a sample of bulge giants using hi-res optical spectra with large wavelength coverage. The abundances found will be compared to similarly derived abundances from similar spectra of similar stars in the local thin and thick disks. In this first paper we focus on the Solar neighborhood reference sample. We use spectral synthesis to derive the stellar parameters as well as the elemental abundances of both the local as well as the bulge samples of giants. Special care is taken to benchmark our method of determining stellar parameters against independent measurements of effective temperatures from angula...

  6. On the Nature of Type Ia-CSM Supernovae: Optical and Near-Infrared Spectra of SN 2012ca and SN 2013dn

    CERN Document Server

    Fox, Ori D; Filippenko, Alexei V; Mauerhan, Jon; Becker, Juliette; Borish, H Jacob; Cenko, S Bradley; Clubb, Kelsey I; Graham, Melissa; Hsiao, Eric; Kelly, Patrick L; Lee, William H; Marion, G H; Milisavljevic, Dan; Parrent, Jerod; Shivvers, Isaac; Skrutskie, Michael; Smith, Nathan; Wilson, John; Zheng, Weikang

    2014-01-01

    A growing subset of Type Ia supernovae (SNe Ia) show evidence for unexpected interaction with a dense circumstellar medium (SNe Ia-CSM). The precise nature of the progenitor, however, remains debated owing to spectral ambiguities arising from a strong contribution from the CSM interaction. Late-time spectra offer potential insight if the post-shock cold, dense shell becomes sufficiently thin and/or the ejecta begin to cross the reverse shock. To date, few high-quality spectra of this kind exist. Here we report on the late-time optical and infrared spectra of the SNe~Ia-CSM 2012ca and 2013dn. These SNe Ia-CSM spectra exhibit low [Fe III]/[Fe II] ratios and strong [Ca II] at late epochs. Such characteristics are reminiscent of the super-Chandrasekhar-mass (SC) candidate SN 2009dc, for which these features suggested a low-ionisation state due to high densities, although the broad Fe features admittedly show similarities to the blue "quasi-continuum" observed in some core-collapse SNe Ibn and IIn. Neither SN 2012...

  7. Vibronic coupling in the excited-states of carotenoids

    Energy Technology Data Exchange (ETDEWEB)

    Miki, Takeshi [Physikalisch-Chemisches Institut; Ruprecht-Karls-Universität Heidelberg; D-69120 Heidelberg, Germany; Buckup, Tiago [Physikalisch-Chemisches Institut; Ruprecht-Karls-Universität Heidelberg; D-69120 Heidelberg, Germany; Krause, Marie S. [Physikalisch-Chemisches Institut; Ruprecht-Karls-Universität Heidelberg; D-69120 Heidelberg, Germany; Southall, June [College of Medical; Veterinary, and Life Science; University of Glasgow; G12 8QQ Glasgow, UK; Cogdell, Richard J. [College of Medical; Veterinary, and Life Science; University of Glasgow; G12 8QQ Glasgow, UK; Motzkus, Marcus [Physikalisch-Chemisches Institut; Ruprecht-Karls-Universität Heidelberg; D-69120 Heidelberg, Germany

    2016-01-01

    The ultrafast femtochemistry of carotenoids is governed by the interaction between electronic excited states, which has been explained by the relaxation dynamics within a few hundred femtoseconds from the lowest optically allowed excited state S2to the optically dark state S1.

  8. KAPPA: A Package for Synthesis of optically thin spectra for the non-Maxwellian kappa-distributions based on the CHIANTI database

    CERN Document Server

    Dzifčáková, Elena; Kotrč, Pavel; Fárník, František; Zemanová, Alena

    2015-01-01

    The non-Maxwellian $\\kappa$-distributions have been detected in the solar transition region and flares. These distributions are characterized by a high-energy tail and a near-Maxwellian core and are known to have significant impact on the resulting optically thin spectra arising from collisionally dominated astrophysical plasmas. We developed the KAPPA package (http://kappa.asu.cas.cz) for synthesis of such line and continuum spectra. The package is based on the freely available CHIANTI database and software, and can be used in a similar manner. Ionization and recombination rates together with the ionization equilibria are provided for a range of $\\kappa$ values. Distribution-averaged collision strengths for excitation are obtained by an approximate method for all transitions in all ions available within CHIANTI. The validity of this approximate method is tested by comparison with direct calculations. Typical precisions of better than 5% are found, with all cases being within 10%. Tools for calculation of syn...

  9. Theoretical investigations of the optical and EPR spectra for trivalent cerium and ytterbium ions in orthorhombic YF{sub 3} crystal

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hong-Gang, E-mail: kezhouliu@163.com; Zheng, Wen-Chen

    2016-09-01

    The optical spectra and electron paramagnetic resonance (EPR) parameters (g factors and hyperfine structure constants A) for trivalent cerium and ytterbium ions in YF{sub 3} crystal with orthorhombic structure are investigated together by the complete diagonalization (of energy matrix) method (CDM). The obtained results are in reasonable agreement with the experimental ones. More importantly, two magnetically nonequivalent centers in YF{sub 3} crystal observed in EPR experiments are confirmed and ascribed to their specific positions in a unit cell by our calculations based on superposition model (SPM) analysis. Such identification of local sites with different magnetic properties would help us to understand not only the EPR spectra and magnetic susceptibility of other lanthanide ions doped in crystals with the same structure as YF{sub 3} but also the energy transfer scheme between two lanthanide ions occupying such two sites. All results are discussed carefully.

  10. Incorporation of AgI clusters into the cages of zeolites LTA and FAU observed by optical spectra and X-ray diffraction patterns

    Science.gov (United States)

    Kodaira, Tetsuya; Ikeda, Takuji; Takeo, Harutoshi

    1999-02-01

    The loading of AgI into the cages of zeolites LTA and FAU was performed by vapor-phase adsorption. The successful incorporation of AgI clusters into the cages was confirmed by optical absorption spectra and X-ray powder diffraction patterns. Large blue shifts of the absorption edges were observed in the spectra of adsorbed AgI to both zeolites, compared with the lowest excited state of AgI in the bulk. The present observation of the shift implies that a strong quantum confinement in the photoexcited state of AgI occurs, which leads to the conclusion that AgI clusters have been formed in the cages. In the X-ray powder diffraction pattern of AgI-loaded LTA, superlattice reflection peaks are observed which cannot be assigned either to the reflection of LTA or the AgI in the bulk.

  11. Optical constants and fitted transmittance spectra of varies thickness of polycrystalline ZnSe thin films in terms of spectroscopic ellipsometry

    Energy Technology Data Exchange (ETDEWEB)

    Shaaban, E.R., E-mail: esam_ramadan2008@yahoo.com [Physics Department, Faculty of Science, Al-Azhar University, Assiut 71542 (Egypt)

    2013-06-25

    Highlights: ► Different thicknesses of ZnSe films were prepared. ► The microstructure parameters of the films have been determined. ► Spectroscopic ellipsometry parameters were analyzed to determine the optical constants. ► Transmittance spectra has been simulated using Murmann’s exact equation. -- Abstract: Different thickness of Zinc selenide (ZnSe) thin films were deposited onto glass substrates by the thermal evaporation technique. Their structural characteristics were studied by X-ray diffraction (XRD). The microstructure parameters, crystallite size and microstrain were calculated. The optical constants (n, k) and film thicknesses of ZnSe thin films were obtained by fitting the ellipsometric parameters (ψ and Δ) data using three layer model systems in the wavelength range 300–1100 nm. It is found that the refractive index, n increases with the increase of the film thickness. The possible optical transition in these films is found to be allowed direct transitions. The optical energy gap increase with increasing the film thickness in a narrow range. The experimental transmittances spectrum can be fitted in terms Murmann’s exact equation using the modeled thickness and optical constants obtained spectroscopic ellipsometry model.

  12. Unified theory of electron-phonon renormalization and phonon-assisted optical absorption.

    Science.gov (United States)

    Patrick, Christopher E; Giustino, Feliciano

    2014-09-10

    We present a theory of electronic excitation energies and optical absorption spectra which incorporates energy-level renormalization and phonon-assisted optical absorption within a unified framework. Using time-independent perturbation theory we show how the standard approaches for studying vibronic effects in molecules and those for addressing electron-phonon interactions in solids correspond to slightly different choices for the non-interacting Hamiltonian. Our present approach naturally leads to the Allen-Heine theory of temperature-dependent energy levels, the Franck-Condon principle, the Herzberg-Teller effect and to phonon-assisted optical absorption in indirect band gap materials. In addition, our theory predicts sub-gap phonon-assisted optical absorption in direct gap materials, as well as an exponential edge which we tentatively assign to the Urbach tail. We also consider a semiclassical approach to the calculation of optical absorption spectra which simultaneously captures energy-level renormalization and phonon-assisted transitions and is especially suited to first-principles electronic structure calculations. We demonstrate this approach by calculating the phonon-assisted optical absorption spectrum of bulk silicon.

  13. Link between optical spectra, crystal-field parameters, and local environments of Eu3+ ions in Eu2O3-doped sodium disilicate glass

    Science.gov (United States)

    Qin, T.; Mountjoy, G.; Afify, N. D.; Reid, M. F.; Yeung, Y. Y.; Speghini, A.; Bettinelli, M.

    2011-09-01

    Rare-earth-doped glasses are key materials for optical technology due to the luminescent properties of 4fn ions. The crystal-field model describes the effect of local environment on transitions between 4f electrons. We present a detailed modeling study of the optical spectra of sodium disilicate glass, 33Na2O·67SiO2, doped with 0.2% and 1.0 mol% Eu2O3. This study uses very large molecular dynamics models with up to 100 Eu3+ ions, the superposition model for covalent and overlap effects on crystal-field parameters, and realistic values for homogeneous linewidth broadening. The simulated spectra are in reasonable agreement with experiment. The trends in 7FJ energy levels across different Eu3+ ion sites have been examined and a very detailed analysis is presented that looks at how features of the spectra are related to features of the local environment of Eu3+ ions. Increasing the crystal-field strength Stotal causes the 7F0 energy level to decrease and causes the splitting of 7FJ manifolds to increase, and this is due to increasing mixing of 4f wave functions. To a reasonable approximation the crystal-field strength components Sk depend on angular positions of ligands independently of distances to ligands. The former are seen to be more significant in determining Sk, which are closely related to the rotationally invariant bond-orientational order parameters Qk. The values of S2 are approximately linear in Q2, and the values of Q2 are higher for fivefold than sixfold coordinated rare-earth ions. These results can be of importance for efforts to enhance the local environment of rare-earth ions in oxide glasses for optical applications.

  14. Vibronic "Rabi resonances" in harmonic and hard-wall ion-traps for arbitrary laser intensity and detuning

    CERN Document Server

    Lizuain, I

    2006-01-01

    We investigate laser-driven vibronic transitions of a single two-level atomic ion in harmonic and hard wall traps. In the Lamb-Dicke regime, for tuned or detuned lasers with respect to the internal frequency of the ion, and weak or strong laser intensities, the vibronic transitions occur at well isolated "Rabi Resonances", where the detuning-adapted Rabi frequency coincides with the level spacing of the vibrational modes. These vibronic resonances are characterized as avoided crossings of the dressed states (eigenstates of the full Hamiltonian). Their peculiarities due to symmetry constraints and trapping potential are also examined.

  15. Thermal bleaching of optical absorption and photoluminescence spectra of γ-irradiated CaF_2:Dy:Pb:Na single crystals

    Institute of Scientific and Technical Information of China (English)

    S.M.; Moses; Kennedy

    2010-01-01

    The variation of the optical absorption (OA) and photoluminescence (PL) spectra with temperature was studied on γ-irradiated CaF2:Dy:Pb:Na single crystals. The OA spectrum showed bands around 2.05, 3.20, 3.82 and 6.20 eV which could be attributed to different sodium associated (SA) colour centres (CCs) such as MNa and RA+ . Heating the crystal indicated the annihilation and formation of different SACCs. The excitation spectrum for the characteristic Dy3+ emission at 2.14 eV immediately after irradiation was...

  16. First-principles calculation of optical absorption spectra in conjugated polymers: Role of electron-hole interaction

    Energy Technology Data Exchange (ETDEWEB)

    Rohlfing, Michael; Tiago, M.L.; Louie, Steven G.

    2000-03-20

    Experimental and theoretical studies have shown that excitonic effects play an important role in the optical properties of conjugated polymers. The optical absorption spectrum of trans-polyacetylene, for example, can be understood as completely dominated by the formation of exciton bound states. We review a recently developed first-principles method for computing the excitonic effects and optical spectrum, with no adjustable parameters. This theory is used to study the absorption spectrum of two conjugated polymers: trans-polyacetylene and poly-phenylene-vinylene(PPV).

  17. On the evaluation of optical parameters of a thin semiconductor film from transmission spectra, and application to GaN films

    Science.gov (United States)

    Šantić, B.; Scholz, F.

    2008-10-01

    The analysis of the optical transmission spectra of semiconductor thin films on a transparent substrate is revisited. A new equation for the optical transmission is derived. Based on this equation and on the spacing of the interference pattern, a method is described and analyzed in detail for the determination of the film thickness, refractive index and absorption coefficient. As a notable feature, small values of the absorption coefficient can be determined as a fitting parameter at all wavelengths, regardless of strong interference. The method is compared to the frequently encountered envelope method of Manifacier et al and Swanepoel. The suitability of the method is illustrated on two GaN thin films grown on sapphire. Below the band gap, the index of refraction of GaN can be described by the equation n(λ(nm)) = 2.19 + 2.57(λ - 345)-1/2.

  18. Direct observation of the superconducting energy-gap opening in the optical conductivity spectra of LuNi{sub 2}B{sub 2}C

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Theo; Pronin, A.V.; Stehr, D.; Wosnitza, J. [Hochfeld-Magnetlabor Dresden (HLD) and Institute of Ion Beam Physics and Materials Research, HZ Dresden-Rossendorf, 01314 Dresden (Germany); Niemeier, T.; Holzapfel, B. [IFW Dresden, Leibniz Institute for Solid State and Materials Research (Germany)

    2012-07-01

    At frequencies between 100 GHz and 2.5 THz, we have accurately measured the complex transmission coefficient of LuNi{sub 2}B{sub 2}C films on MgO substrates using two different setups: a time-domain terahertz spectrometer and a setup based on backward-wave oscillators. For the first time, the development of the superconducting energy gap is directly observed in the optical spectra. From the measured data, we have calculated the optical conductivity and the penetration depth. We have compared the results with the BCS theory, and found an additional absorption at low frequencies. The origin of this absorption may be related to the complex gap structure of the compound with possible nodes. Theoretical calculations are currently under way.

  19. Abundances of disk and bulge giants from high-resolution optical spectra. I. O, Mg, Ca, and Ti in the solar neighborhood and Kepler field samples

    Science.gov (United States)

    Jönsson, H.; Ryde, N.; Nordlander, T.; Pehlivan Rhodin, A.; Hartman, H.; Jönsson, P.; Eriksson, K.

    2017-02-01

    Context. The Galactic bulge is an intriguing and significant part of our Galaxy, but it is hard to observe because it is both distant and covered by dust in the disk. Therefore, there are not many high-resolution optical spectra of bulge stars with large wavelength coverage, whose determined abundances can be compared with nearby, similarly analyzed stellar samples. Aims: We aim to determine the diagnostically important alpha elements of a sample of bulge giants using high-resolution optical spectra with large wavelength coverage. The abundances found are compared to similarly derived abundances from similar spectra of similar stars in the local thin and thick disks. In this first paper we focus on the solar neighborhood reference sample. Methods: We used spectral synthesis to derive the stellar parameters as well as the elemental abundances of both the local and bulge samples of giants. We took special care to benchmark our method of determining stellar parameters against independent measurements of effective temperatures from angular diameter measurements and surface gravities from asteroseismology. Results: In this first paper we present the method used to determine the stellar parameters and elemental abundances, evaluate them, and present the results for our local disk sample of 291 giants. Conclusions: When comparing our determined spectroscopic temperatures to those derived from angular diameter measurements, we reproduce these with a systematic difference of +10 K and a standard deviation of 53 K. The spectroscopic gravities reproduce those determined from asteroseismology with a systematic offset of +0.10 dex and a standard deviation of 0.12 dex. When it comes to the abundance trends, our sample of local disk giants closely follows trends found in other works analyzing solar neighborhood dwarfs, showing that the much brighter giant stars are as good abundance probes as the often used dwarfs. Based on observations made with the Nordic Optical Telescope

  20. Effects of structure distortion on optical phonon properties of crystalline beta-BaTeMo{sub 2}O{sub 9}—A novel nonlinear optical material: Infrared and Raman spectra as well as first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, S. T.; Huang, Y.; Qiu, W. Y.; Li, Y. L.; He, S. M.; Zhang, B., E-mail: bozhang@mail.sitp.ac.cn, E-mail: xschen@mail.sitp.ac.cn, E-mail: luwei@mail.sitp.ac.cn; Chen, X. S., E-mail: bozhang@mail.sitp.ac.cn, E-mail: xschen@mail.sitp.ac.cn, E-mail: luwei@mail.sitp.ac.cn; Lu, W., E-mail: bozhang@mail.sitp.ac.cn, E-mail: xschen@mail.sitp.ac.cn, E-mail: luwei@mail.sitp.ac.cn [National Lab for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, Shanghai 200083 (China); Zhang, J. J.; Tao, X. T. [State Key Laboratory of Crystal Materials, Shangdong University, 27 South Shanda Road, Jinan, Shangdong 250100 (China)

    2013-12-21

    The infrared dielectric property of monoclinic BaTeMo{sub 2}O{sub 9} single crystals is studied by polarized IR reflectance spectra from 20 to 1800 cm{sup −1}. Based on the modified Lorentz model, the frequencies, strengths, and dampings of TO modes as well as the orientations of the dipole momenta are determined, agreeing well with Raman spectra and results from First-principles calculation. The observed modes are visually assigned to the specific atoms' motions in the primitive cell based on the theory calculations. A large shift of the internal modes of the anion groups relative to free anion co-ordination polyhedra is observed, which can be used to indicate the distortions of co-ordination polyhedra related to the nonlinear optical properties. Further, the experimental results of the strengths of the oscillators support the elimination and splitting of degenerate modes in free regular polyhedrons. These results offer a way to evaluate the nonlinear optical properties by use of traditional IR reflectivity spectra.

  1. Effects of structure distortion on optical phonon properties of crystalline beta-BaTeMo2O9—A novel nonlinear optical material: Infrared and Raman spectra as well as first-principles calculations

    Science.gov (United States)

    Zhou, S. T.; Huang, Y.; Qiu, W. Y.; Li, Y. L.; He, S. M.; Zhang, J. J.; Zhang, B.; Chen, X. S.; Tao, X. T.; Lu, W.

    2013-12-01

    The infrared dielectric property of monoclinic BaTeMo2O9 single crystals is studied by polarized IR reflectance spectra from 20 to 1800 cm-1. Based on the modified Lorentz model, the frequencies, strengths, and dampings of TO modes as well as the orientations of the dipole momenta are determined, agreeing well with Raman spectra and results from First-principles calculation. The observed modes are visually assigned to the specific atoms' motions in the primitive cell based on the theory calculations. A large shift of the internal modes of the anion groups relative to free anion co-ordination polyhedra is observed, which can be used to indicate the distortions of co-ordination polyhedra related to the nonlinear optical properties. Further, the experimental results of the strengths of the oscillators support the elimination and splitting of degenerate modes in free regular polyhedrons. These results offer a way to evaluate the nonlinear optical properties by use of traditional IR reflectivity spectra.

  2. X-rays from the jet in 3C 273 clues from the radio-optical spectra

    CERN Document Server

    Jester, S; Meisenheimer, K; Perley, R

    2002-01-01

    Using new deep VLA and HST observations of the large-scale jet in 3C273 matched to 0.3" resolution, we have detected excess near-ultraviolet emission (300 nm) above a synchrotron cutoff spectrum accounting for the emission from radio through optical (3.6 cm - 620 nm). This necessitates a two-component model for the emission. The radio-optical-X-ray spectral energy distributions suggest a common origin for the UV excess and the X-rays from the jet.

  3. A perturbative formalism for electronic transitions through conical intersections in a fully quadratic vibronic model

    CERN Document Server

    Endicott, Julia S; Izmaylov, Artur F

    2014-01-01

    We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical expression for the time evolution of electronic populations at a given temperature. This formalism extends upon a previously developed perturbative technique for a linear vibronic coupling Hamiltonian. The advantage of the quadratic model Hamiltonian is that it allows one to use separate quadratic representations for potential energy surfaces of different electronic states and a more flexible representation of interstate couplings. We explore features introduced by the quadratic Hamiltonian in a series of 2D models, and then apply our formalism to the 2,6-bis(methylene) adamantyl cation, and its dimethyl derivative. The Hamiltonian parameters for the molecular systems have been obtained from electronic structure calculations followed by a diabatization procedure. The evolution of e...

  4. Selective two-photon excitation of a vibronic state by correlated photons.

    Science.gov (United States)

    Oka, Hisaki

    2011-03-28

    We theoretically investigate the two-photon excitation of a molecular vibronic state by correlated photons with energy anticorrelation. A Morse oscillator having three sets of vibronic states is used, as an example, to evaluate the selectivity and efficiency of two-photon excitation. We show that a vibrational mode can be selectively excited with high efficiency by the correlated photons, without phase manipulation or pulse-shaping techniques. This can be achieved by controlling the quantum correlation so that the photon pair concurrently has two pulse widths, namely, a temporally narrow width and a spectrally narrow width. Though this concurrence is seemingly contradictory, we can create such a photon pair by tailoring the quantum correlation between two photons.

  5. Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies

    Directory of Open Access Journals (Sweden)

    Reda M. El-Shishtawy

    2016-04-01

    Full Text Available The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1–SQD4 were investigated using density functional theory (DFT and time-dependent (TD-DFT density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time dependent density functionals Perdew, Burke and Ernzerhof (PBE, PBE1PBE (PBE0, and the exchange functional of Tao, Perdew, Staroverov, and Scuseria (TPSSh with 6-311++G** basis set were employed to examine optical absorption properties. In an extensive comparison between the optical data and DFT benchmark calculations, the BEP functional with 6-311++G** basis set was found to be the most appropriate in describing the electronic absorption spectra. The calculated energy values of lowest unoccupied molecular orbitals (LUMO were 3.41, 3.19, 3.38 and 3.23 eV for SQD1, SQD2, SQD3, and SQD4, respectively. These values lie above the LUMO energy (−4.26 eV of the conduction band of TiO2 nanoparticles indicating possible electron injection from the excited dyes to the conduction band of the TiO2 in dye-sensitized solar cells (DSSCs. Also, aromaticity computation for these dyes are in good agreement with the data obtained optically and geometrically with SQD4 as the highest aromatic structure. Based on the optimized molecular geometries, relative positions of the frontier orbitals, and the absorption maxima, we propose that these dyes are suitable components of photovoltaic DSSC devices.

  6. Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies.

    Science.gov (United States)

    El-Shishtawy, Reda M; Elroby, Shaaban A; Asiri, Abdullah M; Müllen, Klaus

    2016-04-01

    The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1-SQD4) were investigated using density functional theory (DFT) and time-dependent (TD-DFT) density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time dependent density functionals Perdew, Burke and Ernzerhof (PBE, PBE1PBE (PBE0)), and the exchange functional of Tao, Perdew, Staroverov, and Scuseria (TPSSh) with 6-311++G** basis set were employed to examine optical absorption properties. In an extensive comparison between the optical data and DFT benchmark calculations, the BEP functional with 6-311++G** basis set was found to be the most appropriate in describing the electronic absorption spectra. The calculated energy values of lowest unoccupied molecular orbitals (LUMO) were 3.41, 3.19, 3.38 and 3.23 eV for SQD1, SQD2, SQD3, and SQD4, respectively. These values lie above the LUMO energy (-4.26 eV) of the conduction band of TiO₂ nanoparticles indicating possible electron injection from the excited dyes to the conduction band of the TiO₂ in dye-sensitized solar cells (DSSCs). Also, aromaticity computation for these dyes are in good agreement with the data obtained optically and geometrically with SQD4 as the highest aromatic structure. Based on the optimized molecular geometries, relative positions of the frontier orbitals, and the absorption maxima, we propose that these dyes are suitable components of photovoltaic DSSC devices.

  7. Surface enhanced Raman spectra of the organic nonlinear optic material: Methyl 3-(4-methoxy phenyl)prop-2-enoate

    Indian Academy of Sciences (India)

    D Sajan; I Hubert Joe; V S Jayakumar; Jacek Zaleski

    2008-07-01

    The surface geometry of methyl 3-(4-methoxy phenyl)prop-2-enoate molecule was studied by analysis of the SERS spectra adsorbed on silver colloid surfaces. For a reliable analysis of the SERS spectrum, we also performed density functional theoretical calculations. The absence of a C-H stretching vibrations and the observed C-H out-of-plane bending modes suggest that the MMP molecule may be adsorbed in a flat on orientation to the surface. The SERS spectral studies predict a tilted orientation of ethylenic bridge with respect to the phenyl ring.

  8. Optical pathology using oral tissue fluorescence spectra: classification by principal component analysis and k-means nearest neighbor analysis.

    Science.gov (United States)

    Kamath, Sudha D; Mahato, K K

    2007-01-01

    The spectral analysis and classification for discrimination of pulsed laser-induced autofluorescence spectra of pathologically certified normal, premalignant, and malignant oral tissues recorded at a 325-nm excitation are carried out using MATLAB@R6-based principal component analysis (PCA) and k-means nearest neighbor (k-NN) analysis separately on the same set of spectral data. Six features such as mean, median, maximum intensity, energy, spectral residuals, and standard deviation are extracted from each spectrum of the 60 training samples (spectra) belonging to the normal, premalignant, and malignant groups and they are used to perform PCA on the reference database. Standard calibration models of normal, premalignant, and malignant samples are made using cluster analysis. We show that a feature vector of length 6 could be reduced to three components using the PCA technique. After performing PCA on the feature space, the first three principal component (PC) scores, which contain all the diagnostic information, are retained and the remaining scores containing only noise are discarded. The new feature space is thus constructed using three PC scores only and is used as input database for the k-NN classification. Using this transformed feature space, the centroids for normal, premalignant, and malignant samples are computed and the efficient classification for different classes of oral samples is achieved. A performance evaluation of k-NN classification results is made by calculating the statistical parameters specificity, sensitivity, and accuracy and they are found to be 100, 94.5, and 96.17%, respectively.

  9. The X-ray spectra of optically selected Seyfert 2 galaxies. Are there any Sy2 galaxies with no absorption?

    CERN Document Server

    Pappa, A; Stewart, G C; Zezas, A L

    2001-01-01

    We present an X-ray spectral analysis of a sample of 8 bona-fide Seyfert 2 galaxies, selected on the basis of their high $[OIII]\\lambda5007$ flux, from the Ho et al. (1997) spectroscopic sample of nearby galaxies. We find that, in general, the X-ray spectra of our Seyfert 2 galaxies are complex, with some our objects having spectra different from the 'typical' spectrum of X-ray selected Seyfert 2 galaxies. Two (NGC3147 and NGC4698) show no evidence for intrinsic absorption. We suggest this is due to the fact that when the torus suppresses the intrinsic medium and hard energy flux, underlying emission from the host galaxy, originating in circumnuclear starbursts, and scattering from warm absorbers contributes in these energy bands more significantly. Our asca data alone cannot discriminate whether low absorption objects are Compton-thick AGN with a strong scattered component or lack an obscuring torus. The most striking example of our low absorption Seyfert 2 is NGC4698. Its spectrum could be explained by eith...

  10. Multistate vibronic interactions and nonadiabatic wave packet dynamics in the second photoelectron band of chlorine dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Mahapatra, Susanta; Ritschel, Thomas

    2003-04-15

    We report theoretical investigations on the second photoelectron band of chlorine dioxide molecule by ab initio quantum dynamical methods. This band exhibits a highly complex structure and represents a composite portrait of five excited energetically close-lying electronic states of ClO{sub 2}{sup +}. Much of this complexity is likely to be arising due to strong vibronic interactions among these electronic states - which we address and examine herein. The near equilibrium MRCI potential energy surfaces (PESs) of these five cationic states reported by Peterson and Werner [J. Chem. Phys. 99 (1993) 302] for the C{sub 2v} configuration, are extended for the C{sub s} geometry assuming a harmonic vibration along the asymmetric stretching mode. The strength of the vibronic coupling parameters of the Hamiltonian are calculated by ab initio CASSCF-MRCI method and conical intersections of the PESs are established. The diabatic Hamiltonian matrix is constructed within a linear vibronic coupling scheme and the resulting PESs are employed in the nuclear dynamical simulations, carried out with the aid of a time-dependent wave packet approach. Companion calculations are performed for transitions to the uncoupled electronic states in order to reveal explicitly the impact of the nonadiabatic coupling on the photoelectron dynamics. The theoretical findings are in good accord with the experimental observations. The femtosecond nonradiative decay dynamics of ClO{sub 2}{sup +} excited electronic states mediated by conical intersections is also examined and discussed.

  11. Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept

    Directory of Open Access Journals (Sweden)

    D.M. Bercha

    2015-09-01

    Full Text Available The order-disorder type phase transition caused by the vibronic interaction (collective Jahn-Teller effect in a monoclinic CuInP2S6 crystal is analyzed. For this purpose, a trigonal protostructure model of CuInP2S6 is created, through a slight change in the crystal lattice parameters of the CuInP2S6 paraelectric phase. In parallel to the group-theoretical analysis, the DFT-based ab initio band structure calculations of the CuInP2S6 protostructure, para-, and ferriphases are performed. Using the elementary energy bands concept, a part of the band structure from the vicinity of the forbidden energy gap, which is created by the d-electron states of copper has been related with a certain Wyckoff position where the Jahn-Teller's centers are localized. A construction procedure of the vibronic potential energy matrix is generalized for the case of crystal using the elementary energy bands concept and the group theoretical method of invariants. The procedure is illustrated by the creation of the adiabatic potentials of the Γ5-Γ5 vibronic coupling for the protostructure and paraphase of the CuInP2S6 crystal. A structure of the obtained adiabatic potentials is analyzed, followed by conclusions on their transformation under a phase transition and the discussion on the possibility for the spontaneous polarization to arise in this crystal.

  12. Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals

    KAUST Repository

    Pandey, Laxman

    2012-01-01

    Polymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated. © 2012 the Owner Societies.

  13. Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals.

    Science.gov (United States)

    Pandey, Laxman; Doiron, Curtis; Sears, John S; Brédas, Jean-Luc

    2012-11-01

    Polymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated.

  14. Predicting ambient aerosol thermal-optical reflectance (TOR) measurements from infrared spectra: extending the predictions to different years and different sites

    Science.gov (United States)

    Reggente, Matteo; Dillner, Ann M.; Takahama, Satoshi

    2016-02-01

    Organic carbon (OC) and elemental carbon (EC) are major components of atmospheric particulate matter (PM), which has been associated with increased morbidity and mortality, climate change, and reduced visibility. Typically OC and EC concentrations are measured using thermal-optical methods such as thermal-optical reflectance (TOR) from samples collected on quartz filters. In this work, we estimate TOR OC and EC using Fourier transform infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE Teflon) filters using partial least square regression (PLSR) calibrated to TOR OC and EC measurements for a wide range of samples. The proposed method can be integrated with analysis of routinely collected PTFE filter samples that, in addition to OC and EC concentrations, can concurrently provide information regarding the functional group composition of the organic aerosol. We have used the FT-IR absorbance spectra and TOR OC and EC concentrations collected in the Interagency Monitoring of PROtected Visual Environments (IMPROVE) network (USA). We used 526 samples collected in 2011 at seven sites to calibrate the models, and more than 2000 samples collected in 2013 at 17 sites to test the models. Samples from six sites are present both in the calibration and test sets. The calibrations produce accurate predictions both for samples collected at the same six sites present in the calibration set (R2 = 0.97 and R2 = 0.95 for OC and EC respectively), and for samples from 9 of the 11 sites not included in the calibration set (R2 = 0.96 and R2 = 0.91 for OC and EC respectively). Samples collected at the other two sites require a different calibration model to achieve accurate predictions. We also propose a method to anticipate the prediction error; we calculate the squared Mahalanobis distance in the feature space (scores determined by PLSR) between new spectra and spectra in the calibration set. The squared Mahalanobis distance provides a crude method for assessing the

  15. Structure-Related Optical Fingerprints in the Absorption Spectra of Colloidal Quantum Dots: Random Alloy vs. Core/Shell Systems

    CERN Document Server

    Mourad, Daniel

    2016-01-01

    We argue that the experimentally easily accessible optical absorption spectrum can often be used to distinguish between a random alloy phase and a stoichiometrically equivalent core/shell realization of ensembles of monodisperse colloidal semiconductor quantum dots without the need for more advanced structural characterization tools. Our proof-of-concept is performed by conceptually straightforward exact-disorder tight-binding calculations. The underlying stochastical tight-binding scheme only parametrizes bulk band structure properties and does not employ additional free parameters to calculate the optical absorption spectrum, which is an easily accessible experimental property. The method is applied to selected realizations of type-I Cd(Se,S) and type-II (Zn,Cd)(Se,S) alloyed quantum dots with an underlying zincblende crystal structure and the corresponding core/shell counterparts.

  16. A reverse Monte Carlo method for deriving optical constants of solids from reflection electron energy-loss spectroscopy spectra

    Energy Technology Data Exchange (ETDEWEB)

    Da, B.; Sun, Y.; Ding, Z. J. [Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, 96 Jinzhai Road, Hefei, Anhui 230026, People' s Republic of China (China); Mao, S. F. [School of Nuclear Science and Technology, University of Science and Technology of China, 96 Jinzhai Road, Hefei, Anhui 230026, People' s Republic of China (China); Zhang, Z. M. [Centre of Physical Experiments, University of Science and Technology of China, 96 Jinzhai Road, Hefei, Anhui 230026, People' s Republic of China (China); Jin, H.; Yoshikawa, H.; Tanuma, S. [Advanced Surface Chemical Analysis Group, National Institute for Materials Science, 1-2-1 Sengen Tsukuba, Ibaraki 305-0047 (Japan)

    2013-06-07

    A reverse Monte Carlo (RMC) method is developed to obtain the energy loss function (ELF) and optical constants from a measured reflection electron energy-loss spectroscopy (REELS) spectrum by an iterative Monte Carlo (MC) simulation procedure. The method combines the simulated annealing method, i.e., a Markov chain Monte Carlo (MCMC) sampling of oscillator parameters, surface and bulk excitation weighting factors, and band gap energy, with a conventional MC simulation of electron interaction with solids, which acts as a single step of MCMC sampling in this RMC method. To examine the reliability of this method, we have verified that the output data of the dielectric function are essentially independent of the initial values of the trial parameters, which is a basic property of a MCMC method. The optical constants derived for SiO{sub 2} in the energy loss range of 8-90 eV are in good agreement with other available data, and relevant bulk ELFs are checked by oscillator strength-sum and perfect-screening-sum rules. Our results show that the dielectric function can be obtained by the RMC method even with a wide range of initial trial parameters. The RMC method is thus a general and effective method for determining the optical properties of solids from REELS measurements.

  17. A reverse Monte Carlo method for deriving optical constants of solids from reflection electron energy-loss spectroscopy spectra

    Science.gov (United States)

    Da, B.; Sun, Y.; Mao, S. F.; Zhang, Z. M.; Jin, H.; Yoshikawa, H.; Tanuma, S.; Ding, Z. J.

    2013-06-01

    A reverse Monte Carlo (RMC) method is developed to obtain the energy loss function (ELF) and optical constants from a measured reflection electron energy-loss spectroscopy (REELS) spectrum by an iterative Monte Carlo (MC) simulation procedure. The method combines the simulated annealing method, i.e., a Markov chain Monte Carlo (MCMC) sampling of oscillator parameters, surface and bulk excitation weighting factors, and band gap energy, with a conventional MC simulation of electron interaction with solids, which acts as a single step of MCMC sampling in this RMC method. To examine the reliability of this method, we have verified that the output data of the dielectric function are essentially independent of the initial values of the trial parameters, which is a basic property of a MCMC method. The optical constants derived for SiO2 in the energy loss range of 8-90 eV are in good agreement with other available data, and relevant bulk ELFs are checked by oscillator strength-sum and perfect-screening-sum rules. Our results show that the dielectric function can be obtained by the RMC method even with a wide range of initial trial parameters. The RMC method is thus a general and effective method for determining the optical properties of solids from REELS measurements.

  18. Optical absorption and photoluminescence spectra of the ordered defect compound CuIn{sub 3}Te{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Rincon, C [Centro de Estudios de Semiconductores, Departamento de Fisica Facultad de Ciencias, Universidad de Los Andes, Apartado, Postal No 1, La Hechicera Merida 5101 (Venezuela); Wasim, S M [Centro de Estudios de Semiconductores, Departamento de Fisica Facultad de Ciencias, Universidad de Los Andes, Apartado, Postal No 1, La Hechicera Merida 5101 (Venezuela); Marin, G [Centro de Estudios de Semiconductores, Departamento de Fisica Facultad de Ciencias, Universidad de Los Andes, Apartado, Postal No 1, La Hechicera Merida 5101 (Venezuela); Delgado, J M [Centro Nacional de Difraccion de Rayos-X, Facultad de Ciencias, Universidad de Los Andes, Apartado, Postal No 40, La Hechicera, Merida 5101 (Venezuela); Petroff, P M [Materials Department, University of California, Santa Barbara, CA 93106 (United States)

    2003-05-21

    The optical properties of the ordered defect compound CuIn{sub 3}Te{sub 5} which crystallizes in a chalcopyrite-related structure have been studied by absorption and photoluminescence (PL) techniques. Optical absorption measurements show that the band gap energy E{sub G} varies from 1.078 to 1.040 eV between 10 and 300 K. It is found that the variation of E{sub G} with temperature is mainly due to the contribution of optical phonons with a characteristic energy of about 16 meV. The PL measurements, carried out between 4 and 100 K with laser excitation intensities in the range from 1 to 400 mW, reveal that the main PL band is due to a donor-acceptor recombination between donor and acceptor defect levels that have activation energies of 60 and 30 meV, respectively. These donor and acceptor states are tentatively assigned as originating from indium atoms on copper sites and copper vacancies, respectively.

  19. A New Theoretical Library of High-resolution Stellar Spectra for UV-Optical Population Synthesis Models

    Science.gov (United States)

    Bertone, E.; Rodriguez-Merino, L.; Chavez, M.; Buzzoni, A.

    2003-06-01

    We present a new theoretical library of stellar spectra covering the wavelength interval from 850 to 7000 Å. The library consists of two datasets, one including the far UV-blue spectral region from 850 to 4750 Å at inverse spectral resolution R = 50000, and the latter spanning the range 3500-7000 Å at R = 500000. Both sets are based on the SYNTHE series of codes developed by R.L. Kurucz. For its comprehensive range of physical parameters (i.e. T[eff], logg and [M/H]) and higher spectral resolution, this is the most advanced spectral library currently available in the literature, and could profitably be used for population synthesis models and abundance studies of single stars.

  20. Modeling optical properties of polymer-solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra.

    Science.gov (United States)

    Dias Ledo, Rodrigo Maia; Leal, Luciano Almeida; de Brito Silva, Patrick Pascoal; da Cunha, Wiliam Ferreira; de Souza, Leonardo Evaristo; Almeida Fonseca, Antonio Luciano; Ceschin, Artemis Marti; da Silva Filho, Demétrio Antonio; Ribeiro Junior, Luiz Antonio

    2017-02-01

    The optical properties of polymer/solvent systems composed by the polymers P3HT and PolyeraActivInk N2200 under the present of chloroform as solvent are experimentally and theoretically investigated using UV-Vis spectroscopy, molecular dynamics (MD), and density functional theory (DFT) calculations. The study is focused on obtaining the theoretical methodologies that properly describes the experimentally obtained absorption spectra of polymer-solvent complexes. In order to investigate the solvent influence, two different approaches are taken into account: the solvation shell method (SSM) and the polarizable continuum model (PCM). Our findings shown that SSM simulations, which combine MD and DFT calculations, are in good agreement with the experimental data. Moreover, it is obtained that simulations in the framework of PCM do not provide a fair description of the real system. Importantly, these results may pave the way for better descriptions of some optoelectronic properties of interest in polymer/solvent systems. Graphical Abstract ᅟ.

  1. The effect of temperature and pressure on optical absorption spectra of transition zone minerals - Implications for the radiative conductivity of the Earth's interior

    Science.gov (United States)

    Thomas, S.; Jacobsen, S. D.; Bina, C. R.; Goncharov, A. F.; Frost, D. J.; McCammon, C. A.

    2010-12-01

    Optical absorption spectra of high-pressure minerals can be used as indirect tools to calculate radiative conductivities of the Earth’s interior [e.g., 1]. Recent high-pressure studies imply that e.g. ringwoodite, γ-(Mg,Fe)2SiO4, does not become opaque in the near infrared and visible region, as previously assumed, but remains transparent to 21.5 GPa [2]. Therefore, it has been concluded that radiative heat transfer does not necessarily become blocked at high pressures of the mantle and ferromagnesian minerals actually might contribute to the heat flow in the Earth’s interior [2]. However, experimental results on temperature effects on radiative heat transfer are not available. We studied the effect of both, pressure and temperature, on the optical absorption of hydrous Fe-bearing ringwoodite, γ-(Mg,Fe)2SiO4, and hydrous Fe-bearing wadsleyite, β-(Mg,Fe)2SiO4, which are the main components of the Earth’s transition zone. Gem-quality single-crystals were synthesized at 18 GPa and 1400 °C in a 5000t multianvil apparatus. Crystals were analyzed by Mössbauer and Raman spectroscopy, electron microprobe analysis and single-crystal X-ray diffraction. For optical absorption measurements in the IR - VIS - UV spectral range (400 - 50000 cm-1) 50 µm sized single-crystals of ringwoodite and wadsleyite were double polished to thicknesses of 13 µm and 18 µm, respectively, and loaded in resistively heated diamond-anvil cells with argon as pressure medium. After taking measurements at high pressure and room temperature, ringwoodite was studied at 26 GPa up to 650 °C and wadsleyite spectra were recorded at 16 GPa up to 450 °C. At ambient pressure the absorption spectrum of ringwoodite reveals a crystal field band (Fe2+) at 12075 cm-1, an intervalence charge transfer band (Fe2+ to Fe3+) at 16491 cm-1, and an absorption edge due to ligand-metal charge transfer close to 30000 cm-1. The wadsleyite spectrum is characterized by a similar absorption edge in the VIS-UV range

  2. Microwave Power Spectra of Stimulated Phonon Emission and Spatio-Temporal Structures in an Optical-Wavelengths Acoustic Laser (Paramagnetic Phaser)

    CERN Document Server

    Makovetskii, D N

    2012-01-01

    A problem of self-organized motions in solid-state nonequilibrium media has been studied experimentally using methods of quantum acoustics. Generalized Poincare cross-sections of microwave power spectra (MPS) have been obtained in an optical-wavelengths acoustic laser (paramagnetic phaser) based on ruby crystal. Considerable narrowing of MPS and their autowave-like superslow motion have been observed under conditions of periodical pump modulation beyond the region of the phaser relaxation resonance. Some preliminar experimental results of this work were published in: Solid State Communications, Vol.90, No.8, P.501 (1994). An interpretation of the experimental data see arXiv:1101.0482v1 ; arXiv:cond-mat/0410460v1 ; arXiv:cond-mat/0303188v1 .

  3. Photoluminescence spectra of an optically pumped erbium-doped micro-cavity with SiO{sub 2}/TiO{sub 2} distributed Bragg reflectors

    Energy Technology Data Exchange (ETDEWEB)

    Boucher, Yann G., E-mail: boucher@enib.f [ENIB/RESO, CS 73862, F-29238 Brest cedex 3 (France); Chiasera, Alessandro, E-mail: achiaser@science.unitn.i [CNR-IFN, CSMFO, Via alla Cascata 56/C, I-38050 Povo (Trento) (Italy); Ferrari, Maurizio [CNR-IFN, CSMFO, Via alla Cascata 56/C, I-38050 Povo (Trento) (Italy); Righini, Giancarlo C., E-mail: direttore.dmd@cnr.i [CNR, Department of Materials and Devices, I-00185 Roma, and Nello Carrara Institute of Applied Physics, I-50019 Sesto Fiorentino (Florence) (Italy)

    2009-12-15

    We investigate the spectral properties of an optically pumped micro-cavity made of a half-wavelength erbium-doped SiO{sub 2} layer sandwiched between two six-period SiO{sub 2}/TiO{sub 2} distributed Bragg reflectors. The structure, grown by the rf-sputtering technique, is characterised by its transmittance and photoluminescence (PL) spectra. The pump laser operates at {lambda}{sub P}=514.5 nm under optimized oblique incidence. Extended (3x3) transfer matrix formalism including sources leads to an analytical description of the spectral and angular properties of the emitted field, for both states of polarization. As expected, a pronounced enhancement of the PL emission around the cavity resonance is observed.

  4. Vibronic coupling in the excited-states of carotenoids.

    Science.gov (United States)

    Miki, Takeshi; Buckup, Tiago; Krause, Marie S; Southall, June; Cogdell, Richard J; Motzkus, Marcus

    2016-04-28

    The ultrafast femtochemistry of carotenoids is governed by the interaction between electronic excited states, which has been explained by the relaxation dynamics within a few hundred femtoseconds from the lowest optically allowed excited state S2 to the optically dark state S1. Extending this picture, some additional dark states (3A(g)(-) and 1B(u)(-)) and their interaction with the S2 state have also been suggested to play a major role in the ultrafast deactivation of carotenoids and their properties. Here, we investigate the interaction between such dark and bright electronic excited states of open chain carotenoids, particularly its dependence on the number of conjugated double bonds (N). We focus on the ultrafast wave packet motion on the excited potential surface, which is modified by the interaction between bright and dark electronic states. Such a coupling between electronic states leads to a shift of the vibrational frequency during the excited-state evolution. In this regard, pump-degenerate four-wave mixing (pump-DFWM) is applied to a series of carotenoids with different numbers of conjugated double bonds N = 9, 10, 11 and 13 (neurosporene, spheroidene, lycopene and spirilloxanthin, respectively). Moreover, we demonstrate in a closed-chain carotenoid (lutein) that the coupling strength and therefore the vibrational shift can be tailored by changing the energy degeneracy between the 1B(u)(+) and 1B(u)(-) states via solvent interaction.

  5. Magneto-optical Kerr spectra and magnetic properties of Co-substituted M-type strontium ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Liu Xiansong, E-mail: xiansongliu@ahu.edu.cn [Engineering Technology Research Center of Magnetic Materials, Anhui Province, School of Physics and Materials Science, Anhui University, Hefei 230039 (China); Fernandez-Garcia, Lucia [Centro de Investigacion en Nanomateriales y Nanotecnologia (CINN), Consejo superior de Investigaciones Cientificas (CSIC) - Universidad de Oviedo UO - Principado de Asturias, Parque Tecnologico de Asturias, 33428 Llanera, Asturias (Spain); Hu Feng; Zhu Deru [Engineering Technology Research Center of Magnetic Materials, Anhui Province, School of Physics and Materials Science, Anhui University, Hefei 230039 (China); Suarez, Marta; Menendez, Jose Luis [Centro de Investigacion en Nanomateriales y Nanotecnologia (CINN), Consejo superior de Investigaciones Cientificas (CSIC) - Universidad de Oviedo UO - Principado de Asturias, Parque Tecnologico de Asturias, 33428 Llanera, Asturias (Spain)

    2012-04-16

    Highlights: Black-Right-Pointing-Pointer Prepare single phase ferrites by substituted with Co{sup 2+}. Black-Right-Pointing-Pointer The magnetic properties were remarkably modified. Black-Right-Pointing-Pointer A very noticeable Kerr activity was obtained for the Co-substituted ferrites. - Abstract: M-type strontium ferrites SrFe{sub 12-x}Co{sub x}O{sub 19} (x = 0, 0.05, 0.10, 0.15, 0.20) were prepared by the conventional ceramic technology. The structure, magnetic properties and magneto-optical Kerr activity of the samples were investigated by X-ray diffraction (XRD), vibrating sample magnetometer (VSM) and magneto-optical ellipsometry, respectively. X-ray diffraction showed that all the samples were single phase ferrites. The magnetic properties, especially the coercive field, were remarkably modified due to the substitution of cobalt. Most importantly, a noticeable Kerr activity was demonstrated in the Co-substituted M-type strontium ferrites with x = 0.20.

  6. An observation of further splitting of the new fine-structure in magneto-optical spectra of CuO

    Science.gov (United States)

    Masumi, Taizo; Imanaka, Yasutaka; Takehana, Kanji; Yamaguchi, Hiroyuki; Kido, Giyuu

    2001-04-01

    Regarding CuO first in 1998 (Masumi et al., J. Phys. Soc. Japan 67 (1998) 67), we reported an observation of the new fine structures near the optical absorption edge below 90 K. They consist of two sharp peaks A and B at EA=1.57511 eV and EB=1.58097 eV, respectively, at T=7 K. Two peaks emerge only below 90 K and their integrated intensity remarkably grows below 90 and 60 K. Here, we have started a magneto-optical study to seek further natures of these fine structures in the absorption edge of CuO by applying high magnetic fields up to B=25 T with a resolution of δE=1.24 meV, Δ ν=1 cm -1. Peaks A and B exhibit rather little variations up to 10 T. Above 12 T, however, there starts to emerge a potential splitting in the peak A, whereas peak B simply indicates a broadening. Finally, we clearly recognize new finer structures due to splitting in peak A at B=25 T. These results reveal a possibility of an existence of further peculiar magnetic characters in CuO even at lower temperature side besides the antiferromagnetic transitions at TN1=213 K and TN2=230 K.

  7. Polar interface and surface optical vibration spectra in multi-layer wurtzite quantum wires:transfer matrix method

    Institute of Scientific and Technical Information of China (English)

    Zhang Li

    2006-01-01

    The polar interface optical (IO) and surface optical (SO) phonon modes and the corresponding Frohlich electronphonon-interaction Hamiltonian in a freestanding multi-layer wurtzite cylindrical quantum wire (QWR) are derived and studied by employing the transfer matrix method in the dielectric continuum approximation and Loudon's uniaxial crystal model. A numerical calculation of a freestanding wurtzite GaN/AlN QWR is performed. The results reveal that for a relatively large azimuthal quantum number m or wave-number kz in the free z-direction, there exist two branches of IO phonon modes localized at the interface, and only one branch of SO mode localized at the surface in the system.The degenerating behaviours of the IO and SO phonon modes in the wurtzite QWR have also been clearly observed for a smallkz or m. The limiting frequency properties of the IO and SO modes for large kz and m have been explained reasonably from the mathematical and physical viewpoints. The calculations of electron-phonon coupling functions show that the high-frequency IO phonon branch and SO mode play a more important role in the electron-phonon interaction.

  8. Activation and deactivation of vibronic channels in intact phycocyanin rods

    Science.gov (United States)

    Nganou, C.; David, L.; Meinke, R.; Adir, N.; Maultzsch, J.; Mkandawire, M.; Pouhè, D.; Thomsen, C.

    2014-02-01

    We investigated the excitation modes of the light-harvesting protein phycocyanin (PC) from Thermosynechococcus vulcanus in the crystalline state using UV and near-infrared Raman spectroscopy. The spectra revealed the absence of a hydrogen out-of-plane wagging (HOOP) mode in the PC trimer, which suggests that the HOOP mode is activated in the intact PC rod, while it is not active in the PC trimer. Furthermore, in the PC trimer an intense mode at 984 cm-1 is assigned to the C-C stretching vibration while the mode at 454 cm-1 is likely due to ethyl group torsion. In contrast, in the similar chromophore phytochromobilin the C5,10,15-D wag mode at 622 cm-1 does not come from a downshift of the HOOP. Additionally, the absence of modes between 1200 and 1300 cm-1 rules out functional monomerization. A correlation between phycocyanobilin (PCB) and phycoerythrobilin (PEB) suggests that the PCB cofactors of the PC trimer appear in a conformation similar to that of PEB. The conformation of the PC rod is consistent with that of the allophycocyanin (APC) trimer, and thus excitonic flow is facilitated between these two independent light-harvesting compounds. This excitonic flow from the PC rod to APC appears to be modulated by the vibration channels during HOOP wagging, C = C stretching, and the N-H rocking in-plan vibration.

  9. Modelling telluric line spectra in the optical and infrared with an application to VLT/X-Shooter spectr

    CERN Document Server

    Rudolf, N; Schneider, P C; Schmitt, J H M M

    2016-01-01

    Earth's atmosphere imprints a large number of telluric absorption and emission lines on astronomical spectra, especially in the near infrared, that need to be removed before analysing the affected wavelength regions. These lines are typically removed by comparison to A- or B-type stars used as telluric standards that themselves have strong hydrogen lines, which complicates the removal of telluric lines. We have developed a method to circumvent that problem. For our IDL software package tellrem we used a recent approach to model telluric absorption features with the line-by-line radiative transfer model (LBLRTM). The broad wavelength coverage of the X-Shooter at VLT allows us to expand their technique by determining the abundances of the most important telluric molecules H2O, O2, CO2, and CH4 from sufficiently isolated line groups. For individual observations we construct a telluric absorption model for most of the spectral range that is used to remove the telluric absorption from the object spectrum. We remov...

  10. Long-term variability of the optical spectra of NGC 4151: I. Light curves and flux correlations

    CERN Document Server

    Shapovalova, A I; Collin, S; Burenkov, A N; Chavushyan, V H; Bochkarev, N G; Benitz, E; Dultzin-Hacyan, D; Kovacevic, A; Borisov, N; Carrasco, L; Leon-Tavares, J; Mercado, A; Valdés, J R; Vlasuyk, V V; Zhdanova, V E

    2008-01-01

    Results of a long-term spectral monitoring of the active galactic nucleus of NGC 4151 are presented (11 years, from 1996 to 2006). High quality spectra (S/N>50 in the continuum near Halpha and Hbeta) were obtained in the spectral range ~4000 to 7500 \\AA, with a resolution between 5 and 15 A, using the 6-m and the 1-m SAO's telescopes (Russia), the GHAO's 2.1-m telescope (Cananea, Mexico), and the OAN-SPM's 2.1-m telescope (San-Pedro, Mexico). The observed fluxes of the Halpha, Hbeta, Hgamma and HeII emission lines and of the continuum at the observed wavelength 5117 A, were corrected for the position angle, the seeing and the aperture effects. We found that the continuum and line fluxes varied strongly (up to a factor 6) during the monitoring period. The emission was maximum in 1996-1998, and there were two minima, in 2001 and in 2005. The Halpha, Hgamma and He II fluxes were well correlated with the Hbeta flux. We considered three characteristic periods during which the Hbeta and Halpha profiles were similar...

  11. Analysis of Co-spatial UV-optical HST/STIS Spectra of Planetary Nebula NGC 3242

    Science.gov (United States)

    Miller, Timothy R.; Henry, Richard B. C.; Balick, Bruce; Kwitter, Karen B.; Dufour, Reginald J.; Shaw, Richard A.; Corradi, Romano L. M.

    2016-10-01

    This project sought to consider two important aspects of the planetary nebula NGC 3242 using new long-slit HST/STIS spectra. First, we investigated whether this object is chemically homogeneous by spatially dividing the slit into different regions and calculating the abundances of each region. The major result is that the elements of He, C, O, and Ne are chemically homogeneous within uncertainties across the regions probed, implying that the stellar outflow was well-mixed. Second, we constrained the stellar properties using photoionization models computed by CLOUDY and tested the effects of three different density profiles on these parameters. The three profiles tested were a constant density profile, a Gaussian density profile, and a Gaussian with a power-law density profile. The temperature and luminosity were not affected significantly by the choice of density structure. The values for the stellar temperature and luminosity from our best-fit model are {89.7}-4.7+7.3 kK and log(L/L ⊙) = {3.36}-0.22+0.28, respectively. Comparing to evolutionary models on an HR diagram, this corresponds to an initial and final mass of {0.95}-0.09+0.35{M}⊙ and {0.56}-0.01+0.01{M}⊙ , respectively. Based on observations with the NASA/ESA Hubble Space Telescope obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Incorporated, under NASA contract NAS5-26555.

  12. A time-dependent density functional theory (TDDFT) interpretation of the optical spectra of zinc phthalocyanine π-cation and π-anion radicals1

    National Research Council Canada - National Science Library

    Ricciardi, Giampaolo; Rosa, Angela

    2009-01-01

    ...-anion radical prove to be in excellent agreement with the solution spectra and generally in line with deconvolution analyses of solution absorption and magnetic circular dichroism (MCD) spectra...

  13. THEORETICAL RESEARCH OF THE OPTICAL SPECTRA AND EPR PARAMETERS FOR Cs2NaYCl6:Dy3+ CRYSTAL

    Science.gov (United States)

    Dong, Hui-Ning; Dong, Meng-Ran; Li, Jin-Jin; Li, Deng-Feng; Zhang, Yi

    2013-09-01

    The calculated EPR parameters are in reasonable agreement with the observed values. The important material Cs2NaYCl6 doped with rare earth ions have received much attention because of its excellent optical and magnetic properties. Based on the superposition model, in this paper the crystal field energy levels, the electron paramagnetic resonance parameters g factors of Dy3+ and hyperfine structure constants of 161Dy3+ and 163Dy3+ isotopes in Cs2NaYCl6 crystal are studied by diagonalizing the 42 × 42 energy matrix. In the calculations, the contributions of various admixtures and interactions such as the J-mixing, the mixtures among the states with the same J-value, and the covalence are all considered. The calculated results are in reasonable agreement with the observed values. The results are discussed.

  14. Ab initio ro-vibronic spectroscopy of the 2Π PCS radical and +1ΣPCS- anion

    Science.gov (United States)

    Finney, Brian; Mitrushchenkov, Alexander O.; Francisco, Joseph S.; Peterson, Kirk A.

    2016-12-01

    Near-equilibrium potential energy surfaces have been calculated for both the PCS radical and its anion using a composite coupled cluster approach based on explicitly correlated F12 methods in order to provide accurate structures and spectroscopic properties. These transient species are still unknown and the present study provides theoretical predictions of the radical and its anion for the first time. Since these species are strongly suggested to play an important role as intermediates in the interstellar medium, the rotational and vibrational spectroscopic parameters are presented to help aid in the identification and assignment of these spectra. The rotational constants produced will aid in ground-based observation. Both the PCS radical and the PCS- anion are linear. In the PCS- anion, which has a predicted adiabatic electron binding energy (adiabatic electron affinity of PCS) of 65.6 kcal/mol, the P-C bond is stronger than the corresponding neutral radical showing almost triple bond character, while the C-S bond is weaker, showing almost single bond character in the anion. The PCS anion shows a smaller rotational constant than that of the neutral. The ω3 stretching vibrational frequencies of PCS- are red-shifted from the radical, while the ω1 and ω2 vibrations are blue-shifted with ω1 demonstrating the largest blue shift. The ro-vibronic spectrum of the PCS radical has been accurately calculated in variational nuclear motion calculations including both Renner-Teller (RT) and spin-orbit (SO) coupling effects using the composite potential energy near-equilibrium potential energy and coupled cluster dipole moment surfaces. The spectrum is predicted to be very complicated even at low energies due to the presence of a strong Fermi resonance between the bending mode and symmetric stretch, but also due to similar values of the bending frequency, RT, and SO splittings.

  15. Optical properties of thin nanosilicon films

    Science.gov (United States)

    Buchenko, Viktor V.; Rodionova, Tatiana V.; Sutyagina, Anastasia S.; Goloborodko, Andrey A.; Multian, Volodymyr V.; Uklein, Andrii V.; Gayvoronsky, Volodymyr Ya.

    2016-12-01

    Present paper is devoted to the investigation of the nanosilicon films internal structure effect on optical properties. Atomic force microscopy results reveal that the films with different thickness have fundamentally different grain size distribution (samples with the film thickness less than 50 nm have single-mode grain size distribution, while samples with the film thickness more than 50 nm have multi-mode distribution of grain size). The correlation between grain size of nanosilicon films, photoluminescence and scattering indicatrix was shown. Well-isolated vibronic structures were observed on the ultraviolet-visible photoluminescence spectrum from nanosilicon films with the thickness more than 10 nm. The photoluminescence spectra in the red range correlate with the nanosilicon grain size distribution due to the effect of the quantum confinement. However, due to the complex shape of the grains mathematical modeling of photoluminescence spectrum is complicated. Both scattering indicatrix and photoluminescence reveal the multi-mode grain size distribution of the films with thickness more than 50 nm. The comparative analysis of theoretical results of optical radiation scattering by nanosilicon films with experimental ones is illustrated. Mathematical modeling of the scattering indicatrix shows the correlation of average grain size from scattering and photoluminescence data.

  16. Optical gain spectra of 1.55 μm GaAs/GaN.58yAs1-1.58yBiy/GaAs single quantum well

    Science.gov (United States)

    Guizani, I.; Bilel, C.; Habchi, M. M.; Rebey, A.

    2017-02-01

    The optical gain spectra of doped lattice-matched GaNAsBi-based single quantum well (SQW) was theoretically investigated using a (16 × 16) band anti-crossing (BAC) model combined with self-consistent calculation. For the sake of comparison, we computed the optical gain of both (i-n-i) and (i-p-i) doped well types in GaAs/GaNAsBi/GaAs quantum structure. The highest obtained material gain Gmax was 1.2 ×104 cm-1 for (i-n-i) type doped with N2Dd = 2.5 ×1012 cm-2 . We proposed investigating the p-i-n type structure to enhance the optical performance of GaAs/GaNAsBi/GaAs SQW. The Bi composition was optimized in order to obtain Te 1 - h 1 = 1.55 μ m . The effect of well width on optical gain spectra was also discussed.

  17. A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a.

    Science.gov (United States)

    Barone, Vincenzo; Biczysko, Malgorzata; Borkowska-Panek, Monika; Bloino, Julien

    2014-10-20

    The subtle interplay of several different effects means that the interpretation and analysis of experimental spectra in terms of structural and dynamic characteristics is a challenging task. In this context, theoretical studies can be helpful, and as such, computational spectroscopy is rapidly evolving from a highly specialized research field toward a versatile and widespread tool. However, in the case of electronic spectra (e.g. UV/Vis, circular dichroism, photoelectron, and X-ray spectra), the most commonly used methods still rely on the computation of vertical excitation energies, which are further convoluted to simulate line shapes. Such treatment completely neglects the influence of nuclear motions, despite the well-recognized notion that a proper account of vibronic effects is often mandatory to correctly interpret experimental findings. Development and validation of improved models rooted into density functional theory (DFT) and its time-dependent extension (TD-DFT) is of course instrumental for the optimal balance between reliability and favorable scaling with the number of electrons. However, the implementation of easy-to-use and effective procedures to simulate vibrationally resolved electronic spectra, and their availability to a wide community of users, is at least equally important for reliable simulations of spectral line shapes for compounds of biological and technological interest. Here, such an approach has been applied to the study of the UV/Vis spectra of chlorophyll a. The results show that properly tailored approaches are feasible for state-of-the-art computational spectroscopy studies, and allow, with affordable computational resources, vibrational and environmental effects on the spectral line shapes to be taken into account for large systems. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Multi-mirror imaging optics for low-loss transport of divergent neutron beams and tailored wavelength spectra

    CERN Document Server

    Zimmer, Oliver

    2016-01-01

    A neutron optical transport system is proposed which comprises nested short elliptical mirrors located halfway between two common focal points M and M'. It images cold neutrons from a diverging beam or a source with finite size at M by single reflections onto a spot of similar size at M'. Direct view onto the neutron source is blocked by a central absorber with little impact on the transported solid angle. Geometric neutron losses due to source size can be kept small using modern supermirrors and distances M-M' of a few tens of metres. Very short flat mirrors can be used in practical implementations. Transport with a minimum of reflections remedies losses due to multiple reflections that are common in long elliptical neutron guides. Moreover, well-defined reflection angles lead to new possibilities for enhancing the spectral quality of primary beams, such as clear-cut discrimination of short neutron wavelengths or beam monochromation using bandpass supermirrors. Multi-mirror imaging systems may thus complemen...

  19. Quantum yield in blue-emitting anthracene derivatives: vibronic coupling density and transition dipole moment density.

    Science.gov (United States)

    Uejima, Motoyuki; Sato, Tohru; Yokoyama, Daisuke; Tanaka, Kazuyoshi; Park, Jong-Wook

    2014-07-21

    A theoretical design principle for enhancement of the quantum yield of light-emitting molecules is desired. For the establishment of the principle, we focused on the S1 states of blue-emitting anthracene derivatives: 2-methyl-9,10-di(2'-naphthyl)anthracene (MADN), 4,9,10-bis(3',5'-diphenylphenyl)anthracene (MAM), 9-(3',5'-diphenylphenyl)-10-(3'',5''-diphenylbiphenyl-4''-yl) anthracene (MAT), and 9,10-bis(3''',5'''-diphenylbiphenyl-4'-yl) anthracene (TAT) [Kim et al., J. Mater. Chem., 2008, 18, 3376]. The vibronic coupling constants and transition dipole moments were calculated and analyzed by using the concepts of vibronic coupling density (VCD) and transition dipole moment density (TDMD), respectively. It is found that the driving force of the internal conversions and vibrational relaxations originate mainly from the anthracenylene group. On the other hand, fluorescence enhancement results from the large torsional distortion of the side groups in the S1 state. The torsional distortion is caused by the diagonal vibronic coupling for the lowest-frequency mode in the Franck-Condon (FC) S1 state, which originates from a small portion of the electron density difference on the side groups. These findings lead to the following design principles for anthracene derivatives with a high quantum yield: (1) reduction in the electron density difference and overlap density between the S0 and S1 states in the anthracenylene group to suppress vibrational relaxation and radiationless transitions, respectively; (2) increase in the overlap density in the side group to enhance the fluorescence.

  20. Mechanochemical synthesis of Ni(OH){sub 2} and the decomposition to NiO nanoparticles: Thermodynamic and optical spectra

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Aidong [School of Chemistry and Chemical Engineering, Central South University, Changsha 410083 (China); Li, Xiaoyu; Zhou, Zheng [Department of Inorganic Materials, School of Minerals Processing and Bioengineering, Central South University, Changsha 410083 (China); Ouyang, Jing, E-mail: jingouyang@csu.edu.cn [Department of Inorganic Materials, School of Minerals Processing and Bioengineering, Central South University, Changsha 410083 (China); Yang, Huaming, E-mail: hmyang@csu.edu.cn [Department of Inorganic Materials, School of Minerals Processing and Bioengineering, Central South University, Changsha 410083 (China)

    2014-07-05

    Highlights: • Mechanochemical route is efficient to prepare NiO nanoparticles. • Thermodynamic in the formation procedure is carefully investigated. • Size of the NiO nanoparticles can be easily controlled by changing heat temperature. - Abstract: Nickel hydroxide (Ni(OH){sub 2}) was prepared through a mechanochemical route using simple manual milling. NiO nanoparticles were obtained through subsequent calcinations. X-ray diffraction (XRD), differential thermal analysis and thermal gravimetric (DTA/TG), transmission electronic microscopy (TEM), Fourier transforming infrared spectroscopy (FTIR) and ultraviolet to visible spectroscopy (UV–vis) were adopted to characterize the structural, morphological, and optical properties of the obtained NiO products. Intensive study to the DTA curves of the Ni(OH){sub 2} precursor was conducted to understand the thermal behavior and derive the activation energy, for which the Flynn–Wall–Ozawa and Kissinger–Akahira–Sunose methods were introduced and were applied respectively. The average activation energy required to de-composite the Ni(OH){sub 2} precursor in ambient condition was 117.8 kJ/mol, which determined that the decomposition is controlled by the chemical reaction. NiO with cubic shape was obtained. Size of the products increased from 8.3 nm at 350 °C to 43.4 nm at 600 °C. Carbonates were found to co-exist with the product, which were generated in the preparing procedures. Band gap energy of the NiO was in the range of 3.30 ± 0.11 eV, which have no obvious relationship with the preparing conditions.

  1. The geometry of electronically-excited states: Vibronic intensity distributions and bond length changes

    Science.gov (United States)

    Wood, Dorothy Marie

    2001-12-01

    An exact power series expression has been obtained for the Franck-Condon integral (FCI) in the harmonic approximation. This expression is a function of a parameter Δ where Δ --> 0 as the frequencies of vibration in the two combining electronic states approach equality. These two characteristics, that of a power series in Δ and the fact that Δ --> 0 in certain situations, permit truncation of various functions involving FCI's. Such truncation was performed for the ratio S2v'0'' /S2(v'-1) 0'' , where the S2v'v'' are the FCI's, and the subscripts, in the usual notation, denote the vibrational quantum numbers in the two different electronic states. As a result, two approximations to the S2v'0'' /S2(v'-1) 0'' ratio were obtained: a linear approximation in Δ and a quadratic expression in Δ2. Maps of the Franck-Condon integrals, FCIM's, were found to be very useful. An FCIM is a plot of S2v'0'' (DRe) versus ΔRe for various values of the parameter v'. These FCIM's facilitated a test of the linear and quadratic approximations and led to a precise specification of the ranges of a within which they are valid. They resulted in the concept of a ``Franck-Condon window''. A Franck-Condon window (FCW) is that specific region of the FCIM (i.e., the range of ΔRe) in which the gross (i.e., non-numerical, vibronic intensity) pattern of some vibronic spectrum is represented. The vibrational intensity distributions in 60 different electronic transitions were subjected to Franck-Condon analysis using (i)the linear approximation, (ii)the quadratic approximation, (iii)the FCW approach, and (iv)the best fit to the FCIM. It was found that method (ii), (iii) & (iv) provided excellent agreement with experiment whereas method (i) produced mixed results. The analysis had some incidental benefits: it caused a reassignment of one vibronic spectrum and permitted a choice between two proposed alternative assignments for another vibronic spectrum.

  2. Accidental Conical Intersections in Mixed Trimers of Potassium and Rubidium: a Vibronic Analysis of the 4^4B_2 and 3^4A_1 States

    Science.gov (United States)

    Hauser, A. W.; Auböck, G.; Callegari, C.; Ernst, W. E.

    2010-06-01

    We compare the 3^4A_1 and 4^4B_2 states of homonuclear and heteronuclear alkali trimers formed of potassium and rubidium. The Multireference Rayleigh Schrödinger Perturbation Theory of second order is applied to obtain the corresponding adiabatic potential energy surfaces. In the case of homonuclear trimers these pairs of states correspond to the two branches of the E×{}e Jahn-Teller distorted 2^4E^' state. For heteronuclear trimers, the vibrational modes Q_x and Q_y are no longer degenerate, but the two electronic states still show a conical intersection at obtuse (KRb_2) or acute (K_2Rb) isosceles geometries. Spectroscopic consequences of this situation are discussed, vibronic spectra are predicted and compared to LIF spectra obtained in helium droplet isolation spectroscopy experiments of our group. J. Nagl, G. Auböck, A.W. Hauser, O. Allard, C. Callegari and W.E. Ernst, Phys. Rev. Lett. 100, 063001 (2008) J. Nagl, G. Auböck, A.W. Hauser, O. Allard, C. Callegari and W.E. Ernst, J. Chem. Phys. 128, 154320 (2008)

  3. Relation of molecular structure to Franck-Condon bands in the visible-light absorption spectra of symmetric cationic cyanine dyes.

    Science.gov (United States)

    Lin, Katrina Tao Hua; Silzel, John W

    2015-05-05

    A Franck-Condon (FC) model is used to study the solution-phase absorbance spectra of a series of seven symmetric cyanine dyes having between 22 and 77 atoms. Electronic transition energies were obtained from routine visible-light absorbance and fluorescence emission spectra. Harmonic normal modes were computed using density functional theory (DFT) and a polarizable continuum solvent model (PCM), with frequencies corrected using measured mid-infrared spectra. The model predicts the relative energies of the two major vibronic bands to within 5% and 11%, respectively, and also reproduces structure-specific differences in vibronic band shapes. The bands themselves result from excitation of two distinct subsets of normal modes, one with frequencies between 150 and 625cm(-1), and the other between 850 and 1480cm(-1). Vibronic transitions excite symmetric in-plane bending of the polymethine chain, in-plane bends of the polymethine and aromatic C-H bonds, torsions and deformations of N-alkyl substituents, and in the case of the indocyanines, in-plane deformations of the indole rings. For two dyes, the model predicts vibronic coupling into symmetry-breaking torsions associated with trans-cis photoisomerization.

  4. Origin of long-lived oscillations in 2D-spectra of a quantum vibronic model: electronic versus vibrational coherence.

    Science.gov (United States)

    Plenio, M B; Almeida, J; Huelga, S F

    2013-12-21

    We demonstrate that the coupling of excitonic and vibrational motion in biological complexes can provide mechanisms to explain the long-lived oscillations that have been obtained in nonlinear spectroscopic signals of different photosynthetic pigment protein complexes and we discuss the contributions of excitonic versus purely vibrational components to these oscillatory features. Considering a dimer model coupled to a structured spectral density we exemplify the fundamental aspects of the electron-phonon dynamics, and by analyzing separately the different contributions to the nonlinear signal, we show that for realistic parameter regimes purely electronic coherence is of the same order as purely vibrational coherence in the electronic ground state. Moreover, we demonstrate how the latter relies upon the excitonic interaction to manifest. These results link recently proposed microscopic, non-equilibrium mechanisms to support long lived coherence at ambient temperatures with actual experimental observations of oscillatory behaviour using 2D photon echo techniques to corroborate the fundamental importance of the interplay of electronic and vibrational degrees of freedom in the dynamics of light harvesting aggregates.

  5. Origin of long-lived oscillations in 2D-spectra of a Quantum Vibronic Model: Electronic vs Vibrational coherence

    CERN Document Server

    Plenio, M B; Huelga, S F

    2013-01-01

    We demonstrate that the coupling of excitonic and vibrational motion in biological complexes can provide mechanisms to explain the long-lived oscillations that have been obtained in non linear spectroscopic signals of different photosynthetic pigment protein complexes and we discuss the contributions of excitonic versus purely vibrational components to these oscillatory features. Considering a dimer model coupled to a structured spectral density we exemplify the fundamental aspects of the electron-phonon dynamics, and by analyzing separately the different contributions to the non linear signal, we show that for realistic parameter regimes purely electronic coherence is of the same order as purely vibrational coherence in the electronic ground state. Moreover, we demonstrate how the latter relies upon the excitonic interaction to manifest. These results link recently proposed microscopic, non-equilibrium mechanisms to support long lived coherence at ambient temperatures with actual experimental observations of...

  6. Origin of long-lived oscillations in 2D-spectra of a quantum vibronic model: Electronic versus vibrational coherence

    Energy Technology Data Exchange (ETDEWEB)

    Plenio, M. B.; Almeida, J.; Huelga, S. F. [Institute for Theoretical Physics, Albert-Einstein-Allee 11, University Ulm, D-89069 Ulm (Germany)

    2013-12-21

    We demonstrate that the coupling of excitonic and vibrational motion in biological complexes can provide mechanisms to explain the long-lived oscillations that have been obtained in nonlinear spectroscopic signals of different photosynthetic pigment protein complexes and we discuss the contributions of excitonic versus purely vibrational components to these oscillatory features. Considering a dimer model coupled to a structured spectral density we exemplify the fundamental aspects of the electron-phonon dynamics, and by analyzing separately the different contributions to the nonlinear signal, we show that for realistic parameter regimes purely electronic coherence is of the same order as purely vibrational coherence in the electronic ground state. Moreover, we demonstrate how the latter relies upon the excitonic interaction to manifest. These results link recently proposed microscopic, non-equilibrium mechanisms to support long lived coherence at ambient temperatures with actual experimental observations of oscillatory behaviour using 2D photon echo techniques to corroborate the fundamental importance of the interplay of electronic and vibrational degrees of freedom in the dynamics of light harvesting aggregates.

  7. Energy transfer efficiency in the FMO complex strongly coupled to a vibronic mode

    CERN Document Server

    Mourokh, Lev

    2014-01-01

    Using methods of condensed matter and statistical physics, we examine the transport of excitons through the Fenna-Matthews-Olson (FMO) complex from a receiving antenna to a reaction center. Writing the equations of motion for the exciton creation/annihilation operators, we are able to describe the exciton dynamics, even in the regime when the reorganization energy is of the order of the intra-system couplings. In particular, we obtain the well-known quantum oscillations of the site populations. We determine the exciton transfer efficiency in the presence of a quenching field and protein environment. While the majority of the protein vibronic modes are treated as a heat bath, we address the situation when specific modes are strongly coupled to excitons and examine the effects of these modes on the quantum oscillations and the energy transfer efficiency. We find that, for the vibronic frequencies below 16 meV, the exciton transfer is drastically suppressed. We attribute this effect to the formation of "polaroni...

  8. A perturbative formalism for electronic transitions through conical intersections in a fully quadratic vibronic model.

    Science.gov (United States)

    Endicott, Julia S; Joubert-Doriol, Loïc; Izmaylov, Artur F

    2014-07-21

    We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings, we derive an analytical expression for the time evolution of electronic populations at a given temperature. This formalism extends upon a previously developed perturbative technique for a linear vibronic coupling Hamiltonian. The advantage of the quadratic model Hamiltonian is that it allows one to use separate quadratic representations for potential energy surfaces of different electronic states and a more flexible representation of interstate couplings. We explore features introduced by the quadratic Hamiltonian in a series of 2D models, and then apply our formalism to the 2,6-bis(methylene) adamantyl cation and its dimethyl derivative. The Hamiltonian parameters for the molecular systems have been obtained from electronic structure calculations followed by a diabatization procedure. The evolution of electronic populations in the molecular systems using the perturbative formalism shows a good agreement with that from variational quantum dynamics.

  9. Ab initio ro-vibronic spectroscopy of SiCCl (X{sup ~2}Π)

    Energy Technology Data Exchange (ETDEWEB)

    Brites, Vincent [Université d’Evry Val d’Essonne, Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement, LAMBE CNRS UMR 8587, Boulevard F. Mitterrand, 91025 Evry Cedex (France); Mitrushchenkov, Alexander O.; Léonard, Céline, E-mail: celine.leonard@u-pem.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Peterson, Kirk A. [Department of Chemistry, Washington State University, Pullman, Washington 99164 (United States)

    2014-07-21

    The full dimensional potential energy surfaces of the {sup 2}A{sup ′} and {sup 2}A{sup ′′} electronic components of X{sup ~2}Π SiCCl have been computed using the explicitly correlated coupled cluster method, UCCSD(T)-F12b, combined with a composite approach taking into account basis set incompleteness, core-valence correlation, scalar relativity, and higher order excitations. The spin-orbit and dipole moment surfaces have also been computed ab initio. The ro-vibronic energy levels and absorption spectrum at 5 K have been determined from variational calculations. The influence of each correction on the fundamental frequencies is discussed. An assignment is proposed for bands observed in the LIF experiment of Smith et al. [J. Chem. Phys. 117, 6446 (2002)]. The overall agreement between the experimental and calculated ro-vibronic levels is better than 7 cm{sup −1} which is comparable with the 10–20 cm{sup −1} resolution of the emission spectrum.

  10. Effect of metal nanoparticles on energy spectra and optical properties of peripheral light-harvesting LH2 complexes from photosynthetic bacteria

    Energy Technology Data Exchange (ETDEWEB)

    Goliney, I.Yu., E-mail: igoliney@kinr.kiev.ua [Institute for Nuclear Research, National Academy of Science of Ukraine, 47 Nauki pr., 03680 Kyiv (Ukraine); Sugakov, V.I. [Institute for Nuclear Research, National Academy of Science of Ukraine, 47 Nauki pr., 03680 Kyiv (Ukraine); Valkunas, L. [Center for Physical Sciences and Technology, Savanoriu Ave. 231, 02300 Vilnius (Lithuania); Department of Theoretical Physics, Vilnius University, Sauletekio 9, Build. 3, 10222 Vilnius (Lithuania); Vertsimakha, G.V. [Institute for Nuclear Research, National Academy of Science of Ukraine, 47 Nauki pr., 03680 Kyiv (Ukraine)

    2012-08-24

    Highlights: Black-Right-Pointing-Pointer Excitons of light-harvesting complexes (LH2) hybridize with plasmon modes. Black-Right-Pointing-Pointer Light absorption of LH2 is enhanced by a metal nanoparticle. Black-Right-Pointing-Pointer Using nanoshells allows reaching resonance between molecular and plasmons. Black-Right-Pointing-Pointer Metal nanoparticles introduce additional channel of excitation decay. Black-Right-Pointing-Pointer Light-harvesting may gain from the proper positioning of nanoshells. -- Abstract: The paper explores the theoretical possibility of affecting optical spectra and the quantum yield of the energy transfer in the peripheral light-harvesting complexes (LH2) from photosynthetic bacteria by placing a metal nanoparticle or a nanoshell nearby. An increased probability of the excitonic transition in the LH2 arises due to the borrowing of the oscillator strength from surface plasmons of the metal particle or the nanoshell. While both absorption and quenching of the excitations increase in the vicinity to a metal nanoparticle, having opposite effects, the total yield of the excitation transfer to reaction centers is shown to grow in the certain range of parameters.

  11. Measurement of magic-wavelength optical dipole trap by using the laser-induced fluorescence spectra of trapped single cesium atoms

    Science.gov (United States)

    Liu, Bei; Jin, Gang; Sun, Rui; He, Jun; Wang, Junmin

    2017-07-01

    Based on the multi-level model, we have calculated light shifts for Zeeman states of hyperfine levels of cesium (Cs) 6S1/2 ground state and 6P3/2 excited state.The magic-wavelength linearly-polarized optical dipole trap (ODT) for Cs 6S1/2 F=4, mF=+4 - 6P3/2 F'=5, mF=+5 transition is experimentally constructed and characterized by using the laser-induced fluorescence spectra of trapped single Cs atoms. The magic wavelength is 937.7 nm which produces almost the same light shift for 6S1/2 F=4, mF=+4 ground state and 6P3/2 F'=5, mF=+5 excited state with linearly-polarized ODT laser beam. Compared to undisturbed Cs 6S1/2 F=4, mF=+4 - 6P3/2 F'=5, mF=+5 transition frequency in free space, the differential light shift is less than 0.7 MHz in a linearly-polarized 937.7 nm ODT, which is less than 1.2% of the trap depth. We also discussed influence of the trap depth and the bias magnetic field on the measurement results.

  12. Synthesis, crystal structure, vibrational spectra, optical properties and theoretical investigation of a two-dimensional self-assembled organic-inorganic hybrid material

    Science.gov (United States)

    Dammak, Hajer; Elleuch, Slim; Feki, Habib; Abid, Younes

    2016-11-01

    Organic-inorganic hybrid material of formula (C4H3SC2H4NH3)2[PbI4] was synthesized and studied by X-ray diffraction, Infrared absorption, Raman scattering, UV-Visible absorption and photoluminescence measurements. The molecule crystallizes as an organic-inorganic two-dimensional (2D) structure built up from infinite PbI6 octahedra surrounded by organic cations. Such a structure may be regarded as quantum wells system in which the inorganic layers act as semiconductor wells and the organic cations act as insulator barriers. Room temperature IR and Raman spectra were recorded in the 520-3500 and 10-3500 cm-1 frequency range, respectively. Optical absorption measurements performed on thin films of (C4H3SC2H4NH3)2[PbI4] revealed three distinct bands at 2.4, 2.66 and 3.25 eV. We also report DFT calculations of the electric dipole moments (μ), polarizability (α), the static first hyperpolarizability (β) and HOMO-LUMO analysis of the title compound investigated by GAUSSIAN 09 package. The calculated static first Hyperpolarizability is equal to 11.46 × 10-31 esu.

  13. The large 1 1Ag - 2 1Ag C=C stretching vibronic interaction in all-trans polyenes

    NARCIS (Netherlands)

    Buma, W.J.; Zerbetto, F.

    1998-01-01

    An ab initio theoretical approach at several levels of theory is employed to calculate the 11Ag--21Ag- (non)adiabatic vibronic couplings induced by the completely in-phase C=C and C-C bond stretching vibrations of five all-trans polyenes (from butadiene to dodecahexaene). The nonadiabatic couplings

  14. Jet-cooled vibronic spectroscopy and asymmetric torsional potentials of phenylcyclopentene.

    Science.gov (United States)

    Newby, Josh J; Müller, Christian W; Liu, Ching-Ping; Zwier, Timothy S

    2009-10-01

    The ultraviolet spectroscopy of the S(1) laser-induced fluorescence (LIF) and single vibronic level fluorescence (SVLF). UV-UV hole-burning (UVHB) spectroscopy was used to determine that there is only one spectroscopically distinct conformer in the supersonic expansion. The excitation spectrum shows extensive vibronic structure extending to over 1000 cm(-1) above the electronic origin (34,646 cm(-1)). Much of the vibronic structure is similar to that of styrene and other singly substituted benzene derivatives, with Franck-Condon (FC) activity predominantly in substituent-sensitive benzene modes. Sizeable FC progressions were also found in the inter-ring torsion, reflecting a large displacement in the inter-ring angle upon electronic excitation. No evidence for FC activity in the ring-puckering coordinate is observed. The torsional potentials of the ground and excited states were determined from the experimental transition frequencies by fitting the calculated to the experimental torsional frequency spacings in an automated least-squares fitting procedure. The S(1) torsional potential is a symmetric single-well potential centered around a locally planar equilibrium geometry at a torsional angle of varphi = 0 degrees . The energy levels are reproduced by a cosine term potential function with torsional parameters V(2) = 3765 cm(-1) and V(4) = -183 cm(-1). The S(0) torsional potential possesses a twisted equilibrium geometry that is strongly asymmetric about varphi = 0 degrees due to the non-planarity of the cyclopentene ring. The best-fit potential parameters uses a sin/cos potential function (odd/even), with V = 948 cm(-1), V = -195 cm(-1), V = -162 cm(-1) and V = -268 cm(-1). The shape of the potentials are similar to those predicted by relaxed potential energy scans calculated at the DFT, CIS and TDDFT//CIS levels of theory. The change in the torsional angle varphi upon electronic excitation was determined to be approximately 15 degrees from fits of the

  15. Inequality spectra

    Science.gov (United States)

    Eliazar, Iddo

    2017-03-01

    Inequality indices are widely applied in economics and in the social sciences as quantitative measures of the socioeconomic inequality of human societies. The application of inequality indices extends to size-distributions at large, where these indices can be used as general gauges of statistical heterogeneity. Moreover, as inequality indices are plentiful, arrays of such indices facilitate high-detail quantification of statistical heterogeneity. In this paper we elevate from arrays of inequality indices to inequality spectra: continuums of inequality indices that are parameterized by a single control parameter. We present a general methodology of constructing Lorenz-based inequality spectra, apply the general methodology to establish four sets of inequality spectra, investigate the properties of these sets, and show how these sets generalize known inequality gauges such as: the Gini index, the extended Gini index, the Rényi index, and hill curves.

  16. X-ray diffraction, X-ray photoelectron spectra, crystal structure, and optical properties of centrosymmetric strontium borate Sr2B16O26.

    Science.gov (United States)

    Reshak, Ali Hussain; Auluck, S; Kityk, I V; Chen, Xuean

    2009-07-09

    We report results of X-ray diffraction (XRD) and valence band X- ray photoelectron (VB-XPS) spectra for strontium borate Sr(2)B(16)O(26). The X-ray structural analysis shows that the single crystals of Sr(2)B(16)O(26) crystallize in the monoclinic space group P2(1)/c with a = 8.408(1) A, b = 16.672(1) A, c = 13.901(2) A, beta = 106.33(1) degrees , and Z = 4. The crystal structure consists of a 3D network of the complex borate anion [B(16)O(20)O(12/2)](4-), formed by 12 BO(3) triangles and four BO(4) tetrahedra, which can be viewed as three linked [B(3)O(3)O(4/2)](-) triborate groups bonded to one pentaborate [B(5)O(6)O(4/2)](-) group and two BO(3) triangles. Using this structure, we have performed theoretical calculations using the all-electron full potential linearized augmented plane wave (FP-LAPW) method for the band structure, density of states, electron charge density, and the frequency-dependent optical properties. Our experimental VB-XPS of Sr(2)B(16)O(26) is compared with results of our FP-LAPW calculations. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Gamma of the Brillouin zone (BZ) resulting in a direct energy gap of about 5.31 eV. Our measured VB-XPS show reasonable agreement with our calculated total density of states for the valence band that is attributed to the use of the full potential method.

  17. Bright optical centre in diamond with narrow, highly polarised and nearly phonon-free fluorescence at room temperature

    Science.gov (United States)

    John, Roger; Lehnert, Jan; Mensing, Michael; Spemann, Daniel; Pezzagna, Sébastien; Meijer, Jan

    2017-05-01

    Using shallow implantation of ions and molecules with masses centred at 27 atomic mass units (amu) in diamond, a new artificial optical centre with unique properties has been created. The centre shows a linearly polarised fluorescence with a main narrow emission line mostly found at 582 nm, together with a weak vibronic sideband at room temperature. The fluorescence lifetime is ∼2 ns and the brightest centres are more than three times brighter than the nitrogen-vacancy centres. A majority of the centres shows stable fluorescence whereas some others present a blinking behaviour, at faster or slower rates. Furthermore, a second kind of optical centre has been simultaneously created in the same diamond sample, within the same ion implantation run. This centre has a narrow zero-phonon line (ZPL) at ∼546 nm and a broad phonon sideband at room temperature. Interestingly, optically detected magnetic resonance (ODMR) has been measured on several single 546 nm centres and two resonance peaks are found at 0.99 and 1.27 GHz. In view of their very similar ODMR and optical spectra, the 546 nm centre is likely to coincide with the ST1 centre, reported once (with a ZPL at 550 nm), but of still unknown nature. These new kinds of centres are promising for quantum information processing, sub-diffraction optical imaging or use as single-photon sources.

  18. Symmetry, vibrational energy redistribution and vibronic coupling: The internal conversion processes of cycloketones

    DEFF Research Database (Denmark)

    Kuhlman, Thomas Scheby; Sauer, Stephan P.A.; Sølling, Theis I.

    2012-01-01

    In this paper, we discern two basic mechanisms of internal conversion processes; one direct, where immediate activation of coupling modes leads to fast population transfer and one indirect, where internal vibrational energy redistribution leads to equidistribution of energy, i.e., ergodicity......, and slower population transfer follows. Using model vibronic coupling Hamiltonians parameterized on the basis of coupled-cluster calculations, we investigate the nature of the Rydberg to valence excited-state internal conversion in two cycloketones, cyclobutanone and cyclopentanone. The two basic mechanisms...... can amply explain the significantly different time scales for this process in the two molecules, a difference which has also been reported in recent experimental findings [T. S. Kuhlman, T. I. Sølling, and K. B. Møller, ChemPhysChem. 13, 820 (2012)]...

  19. Vibrational and vibronic coherences in the dynamics of the FMO complex

    Science.gov (United States)

    Liu, Xiaomeng; Kühn, Oliver

    2016-12-01

    The coupled exciton-vibrational dynamics of a seven site Frenkel exciton model of the Fenna-Matthews-Olson (FMO) complex is investigated using a Quantum Master Equation approach. Thereby, one vibrational mode per monomer is treated explicitly as being part of the relevant system. Emphasis is put on the comparison of this model with that of a purely excitonic relevant system. Further, the effects of two different approximations to the exciton-vibrational basis are investigated, namely the one- and two-particle description. Analysis of the vibronic and vibrational density matrix in the site basis points to the importance of on- and inter-site coherences for the exciton transfer. Here, one- and two-particle approximations give rise to qualitatively different results.

  20. Vibronic excitation of single molecules: a new technique for studying low-temperature dynamics.

    Science.gov (United States)

    Kiraz, Alper; Ehrl, Moritz; Hellriegel, Christian; Bräuchle, Christoph; Zumbusch, Andreas

    2005-05-01

    Herein, we present vibronic excitation and detection of purely electronic zero-phonon lines (ZPL) of single molecules as a new tool for investigating dynamics at cryogenic temperatures. Applications of this technique to study crystalline and amorphous matrix materials are presented. In the crystalline environment, spectrally stable ZPLs are observed at moderate excitation powers. By contrast, investigations at higher excitation intensities reveal the opening of local degrees of freedom and spectral jumps, which we interpret as the observation of elementary steps in the melting of a crystal. We compare these results to spectral single-molecule trajectories recorded in a polymer. The way in which much more complicated spectral features can be analysed is shown. Surprisingly, pronounced spectral shifts on a previously not accessible large energy scale are observed, which are hard to reconcile with the standard two-level model system used to describe low-temperature dynamics in disordered systems.

  1. Impact of electron–vibron interaction on the bound states in the continuum

    Energy Technology Data Exchange (ETDEWEB)

    Álvarez, C. [GISC, Departamento de Física de Materiales, Universidad Complutense, E-28040 Madrid (Spain); Domínguez-Adame, F., E-mail: adame@fis.ucm.es [GISC, Departamento de Física de Materiales, Universidad Complutense, E-28040 Madrid (Spain); Department of Physics, University of Warwick, Coventry, CV4 7AL (United Kingdom); Orellana, P.A. [Departamento de Física, Universidad Técnica Federico Santa María, Casilla 110 V, Valparaíso (Chile); Díaz, E. [GISC, Departamento de Física de Materiales, Universidad Complutense, E-28040 Madrid (Spain)

    2015-06-12

    We investigate the nonequilibrium transport properties of a coupled quantum dot system connected in parallel to two leads, including electron–vibron interaction. It is known that in the absence of interaction the system supports a bound state in the continuum. This state is revealed as a Fano antiresonance in the transmission when the energy levels of the dots are detuned. Using the Keldysh nonequilibrium Green's function formalism, we find that the occurrence of the Fano antiresonance arises even if the electron–vibration interaction is taken into account. We also examine the impact of the coupling to the leads in the linear response of the system. We conclude that the existence of bound states in the continuum in coupled quantum dot systems is a robust phenomenon, opening the possibility of its observation in experiments.

  2. Optical Signatures of Quantum Emitters in Suspended Hexagonal Boron Nitride.

    Science.gov (United States)

    Exarhos, Annemarie L; Hopper, David A; Grote, Richard R; Alkauskas, Audrius; Bassett, Lee C

    2017-03-28

    Hexagonal boron nitride (h-BN) is rapidly emerging as an attractive material for solid-state quantum engineering. Analogously to three-dimensional wide-band-gap semiconductors such as diamond, h-BN hosts isolated defects exhibiting visible fluorescence at room temperature, and the ability to position such quantum emitters within a two-dimensional material promises breakthrough advances in quantum sensing, photonics, and other quantum technologies. Critical to such applications is an understanding of the physics underlying h-BN's quantum emission. We report the creation and characterization of visible single-photon sources in suspended, single-crystal, h-BN films. With substrate interactions eliminated, we study the spectral, temporal, and spatial characteristics of the defects' optical emission. Theoretical analysis of the defects' spectra reveals similarities in vibronic coupling to h-BN phonon modes despite widely varying fluorescence wavelengths, and a statistical analysis of the polarized emission from many emitters throughout the same single-crystal flake uncovers a weak correlation between the optical dipole orientations of some defects and h-BN's primitive crystallographic axes, despite a clear misalignment for other dipoles. These measurements constrain possible defect models and, moreover, suggest that several classes of emitters can exist simultaneously throughout free-standing h-BN, whether they be different defects, different charge states of the same defect, or the result of strong local perturbations.

  3. Assessment of the coherent potential approximation for the absorption spectra of a one-dimensional Frenkel exciton system with a Gaussian distribution of fluctuations in the optical transition frequency

    Science.gov (United States)

    Boukahil, A.; Avgin, I.; Huber, D. L.

    2015-01-01

    We investigate the accuracy of the coherent potential approximation (CPA) for the optical absorption spectra of a one-dimensional Frenkel exciton system with nearest-neighbor interactions and a Gaussian distribution of fluctuations in the optical transition frequency (diagonal Gaussian disorder). Our earlier studies have established that the CPA gives highly accurate results for the integral of the density of states of this system. In this paper we compare the CPA results for the normalized optical absorption with the finite-array calculations of Schreiber and Toyozawa and Schreiber for the same model. It is found that the CPA results for the absorption are in good agreement with their findings. It is pointed out that an expansion of the density of states in terms of the eigenstates of the ideal (no disorder) array contains a term proportional to the normalized absorption. Since the density of states is accurately approximated by the CPA, the presence of this term explains the success of the CPA in reproducing the absorption spectra. Our findings support the use of the Gaussian disorder model to interpret the absorption spectra of one and quasi-one dimensional exciton systems.

  4. Predicting ambient aerosol thermal-optical reflectance (TOR measurements from infrared spectra: extending the predictions to different years and different sites

    Directory of Open Access Journals (Sweden)

    M. Reggente

    2015-11-01

    We also propose a method to anticipate the prediction error: we calculate the squared Mahalanobis distance in the feature space (scores determined by PLSR between new spectra and spectra in the calibration set. The squared Mahalanobis distance provides a crude method for assessing the magnitude of mean error when applying a calibration model to a new set of samples.

  5. Using radiative transfer models to study the atmospheric water vapor content and to eliminate telluric lines from high-resolution optical spectra

    CERN Document Server

    Gardini, A; Pérez, E; Quesada, J A; Funke, B

    2012-01-01

    The Radiative Transfer Model (RTM) and the retrieval algorithm, incorporated in the SCIATRAN 2.2 software package developed at the Institute of Remote Sensing/Institute of Enviromental Physics of Bremen University (Germany), allows to simulate, among other things, radiance/irradiance spectra in the 2400-24 000 {\\AA} range. In this work we present applications of RTM to two case studies. In the first case the RTM was used to simulate direct solar irradiance spectra, with different water vapor amounts, for the study of the water vapor content in the atmosphere above Sierra Nevada Observatory. Simulated spectra were compared with those measured with a spectrometer operating in the 8000-10 000 {\\AA} range. In the second case the RTM was used to generate telluric model spectra to subtract the atmospheric contribution and correct high-resolution stellar spectra from atmospheric water vapor and oxygen lines. The results of both studies are discussed.

  6. First observation of natural circular dichroism spectra in the extreme ultraviolet region using a polarizing undulator-based optical system and its polarization characteristics.

    Science.gov (United States)

    Tanaka, Masahito; Yagi-Watanabe, Kazutoshi; Kaneko, Fusae; Nakagawa, Kazumichi

    2009-07-01

    Natural circular dichroism (CD) spectra in the extreme ultraviolet (EUV) region down to a wavelength of 80 nm have been observed for the first time, using an alanine thin film deposited on sodium salicylate coated glass as a sample. Calibrated EUV-CD spectra of L-alanine exhibited a large negative peak at around 120 nm and a positive CD signal below 90 nm, which were roughly predicted by theoretical calculations. A CD measurement system with an Onuki-type polarizing undulator was used to obtain the EUV-CD spectra. This CD system, the development of which took five years, can be used to observe even weak natural CD spectra. The polarization characteristics of this system were also evaluated in order to calibrate the recorded CD spectra.

  7. The manipulation of massive ro-vibronic superpositions using time-frequency-resolved coherent anti-Stokes Raman scattering (TFRCARS) from quantum control to quantum computing

    CERN Document Server

    Zadoyan, R; Lidar, D A; Apkarian, V A

    2001-01-01

    Molecular ro-vibronic coherences, joint energy-time distributions of quantum amplitudes, are selectively prepared, manipulated, and imaged in Time-Frequency-Resolved Coherent Anti-Stokes Raman Scattering (TFRCARS) measurements using femtosecond laser pulses. The studies are implemented in iodine vapor, with its thermally occupied statistical ro-vibrational density serving as initial state. The evolution of the massive ro-vibronic superpositions, consisting of 1000 eigenstates, is followed through two-dimensional images. The first- and second-order coherences are captured using time-integrated frequency-resolved CARS, while the third-order coherence is captured using time-gated frequency-resolved CARS. The Fourier filtering provided by time integrated detection projects out single ro-vibronic transitions, while time-gated detection allows the projection of arbitrary ro-vibronic superpositions from the coherent third-order polarization. Beside the control and imaging of chemistry, the controlled manipulation of...

  8. Molecular near-field antenna effect in resonance hyper-Raman scattering: Intermolecular vibronic intensity borrowing of solvent from solute through dipole-dipole and dipole-quadrupole interactions

    Energy Technology Data Exchange (ETDEWEB)

    Shimada, Rintaro; Hamaguchi, Hiro-o, E-mail: hhama@nctu.edu.tw [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001 University Road, Hsinchu 30010, Taiwan (China)

    2014-05-28

    We quantitatively interpret the recently discovered intriguing phenomenon related to resonance Hyper-Raman (HR) scattering. In resonance HR spectra of all-trans-β-carotene (β-carotene) in solution, vibrations of proximate solvent molecules are observed concomitantly with the solute β-carotene HR bands. It has been shown that these solvent bands are subject to marked intensity enhancements by more than 5 orders of magnitude under the presence of β-carotene. We have called this phenomenon the molecular-near field effect. Resonance HR spectra of β-carotene in benzene, deuterated benzene, cyclohexane, and deuterated cyclohexane have been measured precisely for a quantitative analysis of this effect. The assignments of the observed peaks are made by referring to the infrared, Raman, and HR spectra of neat solvents. It has been revealed that infrared active and some Raman active vibrations are active in the HR molecular near-field effect. The observed spectra in the form of difference spectra (between benzene/deuterated benzene and cyclohexane/deuterated cyclohexane) are quantitatively analyzed on the basis of the extended vibronic theory of resonance HR scattering. The theory incorporates the coupling of excited electronic states of β-carotene with the vibrations of a proximate solvent molecule through solute–solvent dipole–dipole and dipole–quadrupole interactions. It is shown that the infrared active modes arise from the dipole–dipole interaction, whereas Raman active modes from the dipole–quadrupole interaction. It is also shown that vibrations that give strongly polarized Raman bands are weak in the HR molecular near-field effect. The observed solvent HR spectra are simulated with the help of quantum chemical calculations for various orientations and distances of a solvent molecule with respect to the solute. The observed spectra are best simulated with random orientations of the solvent molecule at an intermolecular distance of 10 Å.

  9. Monte-Carlo Simulations of Spin-Crossover Phenomena Based on a Vibronic Ising-like Model with Realistic Parameters

    CERN Document Server

    Ye, Hong-zhou; Jiang, Hong

    2014-01-01

    Materials with spin-crossover (SCO) properties hold great potentials in information storage and therefore have received a lot of concerns in the recent decades. The hysteresis phenomena accompanying SCO is attributed to the intermolecular cooperativity whose underlying mechanism may have a vibronic origin. In this work, a new vibronic Ising-like model in which the elastic coupling between SCO centers is included by considering harmonic stretching and bending (SAB) interactions is proposed and solved by Monte Carlo simulations. The key parameters in the new model, $k_1$ and $k_2$, corresponding to the elastic constant of the stretching and bending mode, respectively, can be directly related to the macroscopic bulk and shear modulus of the material in study, which can be readily estimated either based on experimental measurements or first-principles calculations. The convergence issue in the MC simulations of the thermal hysteresis has been carefully checked, and it was found that the stable hysteresis loop can...

  10. On the vibron dressing in the one-dimensional macromolecular chains caused by the interaction with acoustic phonon modes

    CERN Document Server

    Cevizovic, Dalibor; Galovic, Slobodanka; Ivic, Zoran

    2012-01-01

    We present a study of the physical properties of the vibrational excitation in the one-dimensional macromolecular chains, caused by the interaction with acoustical phonon modes. The influence of the temperature and the basic system parameters on the vibron dressing has been analyzed by employing the simple mean--field approach based on the variational extension of the Lang--Firsov unitary transformation. Applied approach predicts a region in system parameter space where it is possible of the coexistence of the partially dressed (light and mobile) and fully dressed (immobile) vibron states. We found that the boundary of this region depends on system temperature and type of bond among structure elements in macromolecular chain.

  11. Symmetry analysis of the vibronic States in the upper conical potential (2(3)A') of triplet.

    Science.gov (United States)

    Viegas, Luis P; Alijah, Alexander; Varandas, António J C

    2005-04-21

    The symmetry properties of the rovibronic resonance states (Slonczewski resonances) supported by an upright conical potential are investigated. These symmetry properties lead to a useful correlation between states calculated with and without consideration of the geometrical phase, which can assist in the assignment of those states. The vibronic resonance states of triplet H3(+) (2(3)A'), which had been studied by us before, have now been assigned to spectroscopic quantum numbers.

  12. Electronic spectra of 2- and 3-tolunitrile in the gas phase. II. Geometry changes from Franck-Condon fits of fluorescence emission spectra

    Science.gov (United States)

    Gmerek, Felix; Stuhlmann, Benjamin; Álvarez-Valtierra, Leonardo; Pratt, David W.; Schmitt, Michael

    2016-02-01

    We determined the changes of the geometries of 2- and 3-tolunitrile upon excitation to the lowest excited singlet states from Franck-Condon fits of the vibronic intensities in several fluorescence emission spectra and of the rotational constant changes upon excitation. These structural changes can be connected to the altered electron distribution in the molecules and are compared to the results of ab initio calculations. We show how the torsional barriers of the methyl groups in both components are used as probe of the molecular changes upon electronic excitation.

  13. Vibronic intensities for Er{sup 3+} in Cs{sub 2} NaErCl{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Acevedo, R.; Navarro, G. [Departamento de Quimica Basica, Facultad de Ciencias Fisicas y Matematicas, Universidad de Chile, Beauchef 850, Casilla 2777, Santiago (Chile); Meruane, T. [Universidad Metropolitana de Ciencias y Educacion, Av. Jose Pedro Alessandri 774, Casilla 147-C Santiago (Chile)

    2001-07-01

    In this current study, we have undertaken vibronic intensity calculations for the absorptions (({sup 4}I{sub 15/2}) {gamma}{sub k}) {yields} (({sup 4}I{sub 13/2}) {gamma}{sub l}) of the Er{sup 3+} in the Cs{sub 2}NaErCl{sub 6} elpasolite type system. This system is extremely complicated to handle from both a theoretical and an experimental viewpoints. This theoretical work shows that over an energy range of about 400 cm{sup -1}, a substantial amount of transitions are likely to take place (about 100 transitions; twenty five of them are magnetic dipole allowed and seventy five are vibronically allowed). It is then a formidable task to identify and assign all of these transitions in a non-ambiguous way. Also the experimental evidence available for these absorptions is related to a total of about twenty lines in the luminescence spectrum of this system. The spectrum itself is very challenging and the superposition of spectral features is most likely to occur. A careful analysis of the calculated vibronic intensities and overall oscillator strengths for the various transitions indicates that the current model used is both flexible and appropriate to deal with this kind of systems. In a forthcoming paper, we will examine the rather unusual high intensity associated with the (({sup 4}I{sub 15/2}) {gamma}{sub k}) {yields} (({sup 4}S{sub 3/2}) {gamma}{sub l}) excitations. (Author)

  14. Optics

    CERN Document Server

    Fincham, W H A

    2013-01-01

    Optics: Ninth Edition Optics: Ninth Edition covers the work necessary for the specialization in such subjects as ophthalmic optics, optical instruments and lens design. The text includes topics such as the propagation and behavior of light; reflection and refraction - their laws and how different media affect them; lenses - thick and thin, cylindrical and subcylindrical; photometry; dispersion and color; interference; and polarization. Also included are topics such as diffraction and holography; the limitation of beams in optical systems and its effects; and lens systems. The book is recommen

  15. Impact of environmentally induced fluctuations on quantum mechanically mixed electronic and vibrational pigment states in photosynthetic energy transfer and 2D electronic spectra

    CERN Document Server

    Fujihashi, Yuta; Ishizaki, Akihito

    2015-01-01

    Recently, nuclear vibrational contribution signatures in 2D electronic spectroscopy have attracted considerable interest, in particular as regards interpretation of the oscillatory transients observed in light-harvesting complexes. These transients have dephasing times that persist for much longer than theoretically predicted electronic coherence lifetime. As a plausible explanation for this long-lived spectral beating in 2D electronic spectra, quantum-mechanically mixed electronic and vibrational states (vibronic excitons) were proposed by Christensson et al. [J. Phys. Chem. B 116, 7449 (2012)] and have since been explored. In this work, we address a dimer which produces little beating of electronic origin in the absence of vibronic contributions, and examine the impact of protein-induced fluctuations upon electronic-vibrational quantum mixtures by calculating the electronic energy transfer dynamics and 2D electronic spectra in a numerically accurate manner. It is found that, at cryogenic temperatures, the e...

  16. Reaction surface approach to multimode vibronic coupling problems: General framework and application to furan

    Energy Technology Data Exchange (ETDEWEB)

    Gromov, E. V. [Theoretical Chemistry, Institute of Physical Chemistry, University of Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany); Laboratory of Quantum Chemistry, Computer Center, Irkutsk State University, K. Marks 1, 664003 Irkutsk (Russian Federation); Reddy, V. Sivaranjana; Köppel, H. [Theoretical Chemistry, Institute of Physical Chemistry, University of Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany); Gatti, F. [CTMM, Institut Charles Gerhardt, UMR 5253, CC 1501, Université Montpellier II, 34095 Montpellier, Cedex 05 (France)

    2013-12-21

    A new general framework for treating the dynamics on intersecting multidimensional potential energy surfaces is presented. It rests on a sub-division of the nuclear coordinates into different classes, one of primary importance with large-amplitude displacements during the process of interest and another one with smaller displacements, thus permitting a more approximate description. The latter are treated within the well-known linear + quadratic vibronic coupling scheme, where, however, the expansion “coefficients” are general functions of the “primary” coordinates. This may be augmented by an effective-mode approach for further degrees of freedom acting as an environment for the dynamics of the original modes. Following the general considerations, the approach is applied to the nonadiabatic photodynamics of furan and is shown to allow for an eight-dimensional quantum treatment, of higher dimension than was possible so far. The influence of the various degrees of freedom on the dynamics and lifetime of furan due to nonadiabatic ring-opening is discussed.

  17. Star formation history and chemical enrichment in the early Universe: clues from the rest-optical and rest-UV spectra of z~2-3 star-forming galaxies in the Keck Baryonic Structure Survey

    Science.gov (United States)

    Strom, Allison L.

    2017-01-01

    Galaxies at the peak of cosmic star formation (z~2-3) exhibit significantly higher star formation rates and gas fractions at fixed stellar mass than nearby galaxies. These z~2-3 galaxies are also distinct in terms of their nebular spectra, reflecting important differences not only in the physical conditions of their interstellar medium (e.g., electron density and gas-phase metallicity), but also in the details of their massive stellar populations, especially their ionizing radiation fields. Jointly observing galaxies' HII regions, at rest-UV and rest-optical wavelengths, and massive stars, at rest-UV wavelengths, is central to constructing a framework for understanding the differences between z~2-3 and z~0 star-forming galaxies and for self-consistently explaining the trends observed in the high-redshift population. My thesis is based on data from the Keck Baryonic Structure Survey (KBSS), which uniquely combines observations of individual galaxies in these two bandpasses. In total, the near-infrared component of the KBSS includes spectra of >700 z~2-3 galaxies obtained with Keck/MOSFIRE. I will present these results along with a detailed analysis of the full rest-optical (3600-7000 Ang) nebular spectra of ~400 galaxies, showing that high-redshift galaxies exhibit uniformly high degrees of ionization and excitation with respect to most z~0 galaxies. Combined with observations of the same galaxies' rest-UV spectra (obtained with Keck/LRIS) and photoionization model predictions, these results suggest that the disparity arises from differences in the shape of the ionizing radiation field at fixed gas-phase oxygen abundance, most likely due to the effects of Fe-poor massive binary stars. My comprehensive spectroscopic study of an unprecedentedly large sample of z~2-3 galaxies offers compelling evidence that the distinct chemical abundance patterns observed in these galaxies are the result of systematic differences in their star formation histories.

  18. Optics

    CERN Document Server

    Fincham, W H A

    2013-01-01

    Optics: Eighth Edition covers the work necessary for the specialization in such subjects as ophthalmic optics, optical instruments and lens design. The text includes topics such as the propagation and behavior of light; reflection and refraction - their laws and how different media affect them; lenses - thick and thin, cylindrical and subcylindrical; photometry; dispersion and color; interference; and polarization. Also included are topics such as diffraction and holography; the limitation of beams in optical systems and its effects; and lens systems. The book is recommended for engineering st

  19. Rapid, nondestructive estimation of surface polymer layer thickness using attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy and synthetic spectra derived from optical principles.

    Science.gov (United States)

    Weinstock, B André; Guiney, Linda M; Loose, Christopher

    2012-11-01

    We have developed a rapid, nondestructive analytical method that estimates the thickness of a surface polymer layer with high precision but unknown accuracy using a single attenuated total reflection Fourier transform infrared (ATR FT-IR) measurement. Because the method is rapid, nondestructive, and requires no sample preparation, it is ideal as a process analytical technique. Prior to implementation, the ATR FT-IR spectrum of the substrate layer pure component and the ATR FT-IR and real refractive index spectra of the surface layer pure component must be known. From these three input spectra a synthetic mid-infrared spectral matrix of surface layers 0 nm to 10,000 nm thick on substrate is created de novo. A minimum statistical distance match between a process sample's ATR FT-IR spectrum and the synthetic spectral matrix provides the thickness of that sample. We show that this method can be used to successfully estimate the thickness of polysulfobetaine surface modification, a hydrated polymeric surface layer covalently bonded onto a polyetherurethane substrate. A database of 1850 sample spectra was examined. Spectrochemical matrix-effect unknowns, such as the nonuniform and molecularly novel polysulfobetaine-polyetherurethane interface, were found to be minimal. A partial least squares regression analysis of the database spectra versus their thicknesses as calculated by the method described yielded an estimate of precision of ±52 nm.

  20. Temperature effects on quasi-isolated conjugated polymers as revealed by temperature-dependent optical spectra of 16-mer oligothiophene diluted in a sold matrix.

    Science.gov (United States)

    Kanemoto, Katsuichi; Akai, Ichiro; Sugisaki, Mitsuru; Hashimoto, Hideki; Karasawa, Tsutomu; Negishi, Nobukazu; Aso, Yoshio

    2009-06-21

    Temperature dependences (4-300 K) of photoluminescence (PL) and absorption spectra of 16-mer oligothiophene (16 T) extremely diluted in polypropylene (PP) have been investigated in order to clarify temperature effects on quasi-isolated conjugated polymers. The PL and absorption spectra are found to blueshift with increasing temperature. The reason for the blueshift is discussed by comparing models based on the refractive index of the solvent (PP) and on the thermal conformational change of 16 T. The blueshift is concluded to result from the thermal conformational change. Time-resolved PL spectra show a redshift of PL band following photoexcitation (spectral migration). The amount of the migration is shown to increase with increasing temperature. The increased migration is concluded to be due to the thermal conformational change. The temperature dependence of the effective conjugation length (ECL) of 16 T is calculated for the absorption and PL transitions. The calculation suggests that ECL is reduced at room temperature to two-thirds of the intrinsic chain length. The activation energy of the conformational change is estimated to be 22.4 meV from the temperature dependence of ECL. We demonstrate that the steady-state PL spectra are well reproduced by simple Franck-Condon analyses using a single Huang-Ryes factor over a wide temperature range. The analyses reveal features of temperature dependence in important spectral parameters such as the Stokes shift, linewidth, and Huang-Ryes factor.

  1. Quasiparticle and excitonic effects in the optical spectra of diamond, SiC, Si, GaP, GaAs, InP, and AlN

    Energy Technology Data Exchange (ETDEWEB)

    Hahn, P.H.; Seino, K.; Schmidt, W.G.; Furthmueller, J.; Bechstedt, F. [Institut fuer Festkoerpertheorie und -optik, Friedrich-Schiller-Universitaet, Max-Wien-Platz 1, 07743 Jena (Germany)

    2005-11-01

    We demonstrate the potential of recently developed electronic-structure methods for the calculation of the optical properties of solids. As prototypical examples semiconductors crystallizing in diamond or zinc-blende structure are studied. The many-body effects are fully taken into account by a solution of the combined Dyson and Bethe-Salpeter equations. We show that an initial-value formulation of the polarization function allows for an efficient numerical calculation of the optical susceptibility. The effect of the renormalization of electrons and holes to quasiparticles is shown for both the band structure and the optical spectrum. In addition, excitonic effects are identified to remarkably influence the optical absorption. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Optical and X-ray emission spectroscopy of high-power laser-induced dielectric breakdown in molecular gases and their mixtures.

    Science.gov (United States)

    Babankova, Dagmar; Civis, Svatopluk; Juha, Libor; Bittner, Michal; Cihelka, Jaroslav; Pfeifer, Miroslav; Skala, Jirí; Bartnik, Andrzej; Fiedorowicz, Henryk; Mikolajczyk, Janusz; Ryć, Leszek; Sedivcova, Tereza

    2006-11-09

    Large-scale plasma was created in molecular gases (CO, CO2, N2, H2O) and their mixtures by high-power laser-induced dielectric breakdown (LIDB). Compositions of the mixtures used are those suggested for the early earth's atmosphere of neutral and/or mildly reducing character. Time-integrated optical spectra emitted from the laser spark have been measured and analyzed. The spectra of the plasma generated in the CO-containing mixtures are dominated by emission of both C2 and CN radicals. A vibrational temperature of approximately 10(4) K was determined according to an intensity distribution in a vibronic structure of the CN (B2Sigma(+)u-X2Sigma(+)g) violet band. For comparison, the NH3-CH4-H2-H2O mixture has been irradiated as a model of the strongly reducing version of the early earth's atmosphere. In this mixture, excited CN seems to be significantly less abundant than C2. The LIDB experiments were in the molecular gases carried out not only in the static cell but also using a large, double stream pulse jet (gas puff target) placed in the vacuum interaction chamber. The obtained soft X-ray emission spectra indicate the presence of highly charged atomic ions in the hot core of high-power laser sparks.

  3. Spectra from 2.5-15 {mu}m of tissue phantom materials, optical clearing agents and ex vivo human skin: implications for depth profiling of human skin

    Energy Technology Data Exchange (ETDEWEB)

    Viator, John A [Beckman Laser Institute, University of California, 1002 Health Sciences Road East, Irvine, CA (United States); Choi, Bernard [Beckman Laser Institute, University of California, 1002 Health Sciences Road East, Irvine, CA (United States); Peavy, George M [Beckman Laser Institute, University of California, 1002 Health Sciences Road East, Irvine, CA (United States); Kimel, Sol [Beckman Laser Institute, University of California, 1002 Health Sciences Road East, Irvine, CA (United States); Nelson, J Stuart [Beckman Laser Institute, University of California, 1002 Health Sciences Road East, Irvine, CA (United States)

    2003-01-21

    Infrared measurements have been used to profile or image biological tissue, including human skin. Usually, analysis of such measurements has assumed that infrared absorption is due to water and collagen. Such an assumption may be reasonable for soft tissue, but introduction of exogenous agents into skin or the measurement of tissue phantoms has raised the question of their infrared absorption spectrum. We used Fourier transform infrared spectroscopy in attenuated total reflection mode to measure the infrared absorption spectra, in the range of 2-15 {mu}m, of water, polyacrylamide, Intralipid, collagen gels, four hyperosmotic clearing agents (glycerol, 1,3-butylene glycol, trimethylolpropane, Topicare{sup TM}), and ex vivo human stratum corneum and dermis. The absorption spectra of the phantom materials were similar to that of water, although additional structure was noted in the range of 6-10 {mu}m. The absorption spectra of the clearing agents were more complex, with molecular absorption bands dominating between 6 and 12 {mu}m. Dermis was similar to water, with collagen structure evident in the 6-10 {mu}m range. Stratum corneum had a significantly lower absorption than dermis due to a lower content of water. These results suggest that the assumption of water-dominated absorption in the 2.5-6 {mu}m range is valid. At longer wavelengths, clearing agent absorption spectra differ significantly from the water spectrum. This spectral information can be used in pulsed photothermal radiometry or utilized in the interpretation of reconstructions in which a constant {mu}{sub ir} is used. In such cases, overestimating {mu}{sub ir} will underestimate chromophore depth and vice versa, although the effect is dependent on actual chromophore depth. (note)

  4. Recovery of surface reflectance spectra and evaluation of the optical depth of aerosols in the near-IR using a Monte-Carlo approach: Application to the OMEGA observations of high latitude regions of Mars

    CERN Document Server

    Vincendon, Mathieu; Poulet, François; Bibring, Jean-Pierre; Gondet, Brigitte; 10.1029/2006JE002845

    2011-01-01

    We present a model of radiative transfer through atmospheric particles based on Monte Carlo methods. This model can be used to analyze and remove the contribution of aerosols in remote sensing observations. We have developed a method to quantify the contribution of atmospheric dust in near-IR spectra of the Martian surface obtained by the OMEGA imaging spectrometer on board Mars Express. Using observations in the nadir pointing mode with significant differences in solar incidence angles, we can infer the optical depth of atmospheric dust, and we can retrieve the surface reflectance spectra free of aerosol contribution. Martian airborne dust properties are discussed and constrained from previous studies and OMEGA data. We have tested our method on a region at 90{\\deg}E and 77{\\deg}N extensively covered by OMEGA, where significant variations of the albedo of ice patches in the visible have been reported. The consistency between reflectance spectra of ice-covered and ice-free regions recovered at different incid...

  5. Copper(II) and nickel(II) complexes of tetradentate Schiff base ligand: UV-Vis and FT-IR spectra and DFT calculation of electronic, vibrational and nonlinear optical properties

    Science.gov (United States)

    Zarei, Seyed Amir; Khaledian, Donya; Akhtari, Keivan; Hassanzadeh, Keyumars

    2015-11-01

    The experimental fourier transform infrared (FT-IR) and ultraviolet-visible (UV-Vis) spectra of copper(II) and nickel(II) complexes of the deprotonated tetradentate Schiff base ligand N,N‧-bis(2-hydroxybenzylidene)-2,2-dimethyl-1,3-propanediamine (H2L) are compared with their corresponding theoretical ones. The applied theoretical method is based on the density functional theory and time-dependent density functional theory at the UPBE0/PBE0 levels using Def2-TZVP basis set. The computational optimised geometric parameters of the complexes are in good agreement with their corresponding experimental data. The FT-IR and UV-Vis spectra of the complexes were reproduced on the basis of their optimised structures. The vibrational assignments of some fundamental modes of the complexes are performed. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies are calculated. The analyses of the calculated electronic absorption spectra of the complexes are carried out to elucidate the electronic transitions assignments and their characters. Second-order nonlinear optical property of the complexes is evaluated by the above-mentioned theoretical method that implies much greater values for the complexes in comparison with the corresponding value of urea.

  6. Neutral dissociation of the I, I', and I" vibronic progressions of O2.

    Science.gov (United States)

    Demekhin, Ph V; Sukhorukov, V L; Schmoranzer, H; Ehresmann, A

    2010-05-28

    It is suggested that the main mechanism for neutral dissociation of the I, I('), and I(") vibronic progressions in O(2) is due to their interaction with the vibrational continuum of the 1pi(u) (-1)(A (2)Pi(u))3ssigma(g) (3)Pi(u)(v(epsilon)) Rydberg state (J state) leading to the formation of the O(2p(4) (3)P)+O( *)(2p(3)((4)S)3s (3)S) fragments. In order to justify this, the O I 2p(3)((4)S)3s (3)S-->2p(4) (3)P fluorescence emission cross section following the neutral dissociation of the O(2) 1pi(u) (-1)(a (4)Pi(u))4ssigma(g)/3ddelta(g)/3dsigma(g) (3)Pi(u)(v) Rydberg states is simulated in the exciting-photon energy range of 14.636-16.105 eV. The results of high-resolution measurements (H. Liebel et al., J. Phys. B 34, 2581 (2001)) can be reproduced if a small adjustment of the computed potential curve of the J state is applied. Non-Franck-Condon resonant intensity distributions of the I, I('), and I(") progressions observed in the experiment are qualitatively explained by the presence of the O(2) 1pi(g) (-1)(X (2)Pi(g))npsigma(u)/nfsigma(u)/nfdelta(u) (3)Pi(u) perturber states. Present calculations allow to decide between two different assignments of the I, I('), and I(") states available in literature.

  7. Studies of the molecular geometry, vibrational spectra, frontier molecular orbital, nonlinear optical and thermodynamics properties of aceclofenac by quantum chemical calculations.

    Science.gov (United States)

    Suresh, S; Gunasekaran, S; Srinivasan, S

    2014-05-05

    The solid phase FT-IR and FT-Raman spectra of 2-[2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetyl] oxyacetic acid (Aceclofenac) have been recorded in the region 4000-400 and 4000-100 cm(-1) respectively. The optimized molecular geometry and fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method and a comparative study between Hartree Fork (HF) method 6-311++G(d,p) level basis set. The calculated harmonic vibrational frequencies were scaled and have been compared with experimental by obtained FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The time dependent DFT method employed to study its absorption energy and oscillator strength. The linear polarizability (α) and the first order hyper polarizability (β) values of the investigated molecule have been computed. The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) were also performed. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  8. Millimeter-wave optical double resonance schemes for rapid assignment of perturbed spectra, with applications to the C{sup ~} {sup 1}B{sub 2} state of SO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Park, G. Barratt, E-mail: barratt@mit.edu, E-mail: barratt.park@gmail.com; Womack, Caroline C.; Jiang, Jun; Field, Robert W., E-mail: rwfield@mit.edu [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Whitehill, Andrew R.; Ono, Shuhei [Department of Earth, Atmospheric, and Planetary Sciences, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

    2015-04-14

    Millimeter-wave detected, millimeter-wave optical double resonance (mmODR) spectroscopy is a powerful tool for the analysis of dense, complicated regions in the optical spectra of small molecules. The availability of cavity-free microwave and millimeter wave spectrometers with frequency-agile generation and detection of radiation (required for chirped-pulse Fourier-transform spectroscopy) opens up new schemes for double resonance experiments. We demonstrate a multiplexed population labeling scheme for rapid acquisition of double resonance spectra, probing multiple rotational transitions simultaneously. We also demonstrate a millimeter-wave implementation of the coherence-converted population transfer scheme for background-free mmODR, which provides a ∼10-fold sensitivity improvement over the population labeling scheme. We analyze perturbations in the C{sup ~} state of SO{sub 2}, and we rotationally assign a b{sub 2} vibrational level at 45 328 cm{sup −1} that borrows intensity via a c-axis Coriolis interaction. We also demonstrate the effectiveness of our multiplexed mmODR scheme for rapid acquisition and assignment of three predissociated vibrational levels of the C{sup ~} state of SO{sub 2} between 46 800 and 47 650 cm{sup −1}.

  9. Optical and FT Infrared Absorption Spectra of 3d Transition Metal Ions Doped in NaF-CaF2-B2O3 Glass and Effects of Gamma Irradiation

    Directory of Open Access Journals (Sweden)

    F. H. A. Elbatal

    2014-01-01

    Full Text Available Combined optical and FTIR spectroscopy has been employed to investigate the undoped NaF-CaF2-B2O3 glass together with samples containing 0.2% dopant of 3d TM ions before and after gamma irradiation. The optical spectrum of the undoped glass reveals strong UV absorption with two peaks which are related to unavoidable trace iron impurity within the raw materials. Upon gamma irradiation, an induced visible broad band centered at 500 nm is resolved and is related to B-O hole center or nonbridging oxygen hole center. TMs-doped samples exhibit characteristic absorption due to each respective TM ion but with faint colors. Gamma irradiation of TMs-doped samples reveals the same induced visible band at 500–510 nm in most samples except CuO and Cr2O3-doped glasses. Infrared absorption spectra reveal characteristic vibrational bands due to triangular and tetrahedral borate groups. The introduction of NaF and CaF2 modifies the borate network forming BO3F tetrahedra. The introduction of 3d TMs as dopants did not make any obvious changes in the FTIR spectra due to their low content (0.2%. Gamma irradiation causes only minor variations in the intensities of the characteristic IR borate bands while the bands at about 1640 cm−1 and 3450 cm−1 reveal distinct growth in most samples.

  10. Photon-driven charge transfer and Herzberg-Teller vibronic coupling mechanism in surface-enhanced Raman scattering of p-aminothiophenol adsorbed on coinage metal surfaces: A density functional theory study

    Science.gov (United States)

    Zhao, Liu-Bin; Huang, Rong; Huang, Yi-Fan; Wu, De-Yin; Ren, Bin; Tian, Zhong-Qun

    2011-10-01

    The chemical enhancement effects in surface-enhanced Raman scattering of p-aminothiophenol (PATP, it is also called p-mercaptoaniline or p-aminobenzenthiol) adsorbed on coinage metal surfaces with single thiol end or trapped into metal-molecule-metal junctions with both thiol and amino groups have been studied by density functional theory (DFT). We focus on the influence of photon-driven charge transfer (PDCT) and chemical bonding interaction (ground-state charge transfer) on the intensity enhancement and frequency shift in the surface Raman spectra of PATP. For comparison, the electronic structures and transitions of free PATP are studied first. The simulated pre-resonance UV Raman spectra illustrate that b2 modes can be selectively enhanced via vibronic coupling. The fundamentals of all the b2 modes in the frequency range of 1000 to 1650 cm-1 are assigned in detail. For PATP adsorbed on coinage metals, the time-dependent-DFT calculations indicate that the low-lying CT excited state arises from the π bonding orbital of molecule to the antibonding s orbital of metallic clusters. Our results further show that the PDCT resonance-like Raman scattering mechanism enhances the totally symmetric vibrational modes and the NH2 wagging vibration. Finally, the effect of chemical bonding interaction is also investigated. The amino group binding to metals gives a characteristic band of the NH2 wagging mode with the large blueshift frequency and an intense Raman signal.

  11. The design of double electrostatic-lens optics for resonance enhanced multiphoton ionization and photoelectron imaging experiments

    Energy Technology Data Exchange (ETDEWEB)

    Qu, Zehua; Li, Chunsheng; Qin, Zhengbo, E-mail: wave0403@163.com, E-mail: xfzheng@mail.ahnu.edu.cn; Zheng, Xianfeng, E-mail: wave0403@163.com, E-mail: xfzheng@mail.ahnu.edu.cn; Yao, Guanxin; Zhang, Xianyi; Cui, Zhifeng [Institute of Atomic and Molecular Physics, Anhui Normal University, Wuhu, Anhui 241000 (China)

    2015-06-15

    Compared to single ion/electron-optics for velocity-map imaging, a double-focusing lens assembly designed not only allows for mapping velocity imaging of photoelectrons but also allows for investigating the vibrational structure of the intermediate states of neutral species in resonance enhanced multiphoton ionization (REMPI) spectra. In this presentation, in order to record REMPI and photoelectron spectra separately, we have constructed a compact photoelectron velocity-map imaging (VMI) apparatus combined with an opposite linear Wiley-Mclaren time-of-flight mass spectrometer (TOFMS). A mass resolution (m/Δm) of ∼1300 for TOFMS and electron energy resolution (ΔE/E) of 2.4% for VMI have been achieved upon three-photon ionization of Xe atom at 258.00 nm laser wavelength. As a benchmark, in combination of one-color (1 + 1) REMPI and photoelectron imaging of benzene via 6{sup 1} and 6{sup 1}1{sup 1} vibronic levels in the S{sub 1} state, the vibrational structures of the cation and photoelectron angular anisotropy are unraveled. In addition, two-color (1 + 1′) REMPI and photoelectron imaging of aniline was used to complete the accurate measurement of ionization potential (62 271 ± 3 cm{sup −1}). The results suggest that the apparatus is a powerful tool for studying photoionization dynamics in the photoelectron imaging using vibrational-state selected excitation to the intermediate states of neutrals based on REMPI technique.

  12. Polarized IR reflectance spectra of the monoclinic single crystal K2Ni(SO4)2.6H2O: dispersion analysis, dielectric and optical properties.

    Science.gov (United States)

    Ivanovski, Vladimir; Mayerhöfer, Thomas G; Popp, Jürgen; Petrusevski, Vladimir M

    2008-02-01

    Polarized IR reflectance spectra of K2Ni(SO4)2.6H2O single crystal (belonging to the group of Tutton salts) were recorded at near-normal incidence. From the dispersion analysis performed on the spectra recorded from the ac crystal plane, mode parameters: transversal frequency, oscillator strength, attenuation constant and the orientation of the transition moment were determined. The polarized spectrum along the b crystallographic axis was also recorded and a dispersion analysis performed. Comparison between the spectroscopically obtained transition moment directions with those obtained from the structure data for various modes is discussed. All dielectric tensor component values were obtained for the whole mid-IR frequency range. Also, the real and the imaginary parts of the complex indexes of refraction for the waves with wave vector in the direction of the b crystallographic axis and in the ac plane (when the direction of the electric vector is oriented along the b axis) were found as functions of frequency.

  13. Discovery of periodic modulations in the optical spectra of galaxies, possibly due to ultra-rapid light bursts from their massive central black hole

    CERN Document Server

    Borra, Ermanno F

    2013-01-01

    A Fourier transform analysis of 2.5 million spectra in the SDSS survey was carried out to detect periodic modulations contained in their intensity versus frequency spectrum. A statistically significant signal was found for 223 galaxies while the spectra of 0.9 million galaxies were observed. A plot of the periods as a function of redshift clearly shows that the effect is real without any doubt, because they are quantized at two base periods that increase with redshift in two very tight parallel linear relations. I suggest that it could be caused by light bursts separated by times of the order of 10-13 seconds because it was the original reason for searching for the spectral periodicity but other causes may be possible. As another possible cause, I investigate the hypothesis that the modulation is generated by the Fourier transform of spectral lines, concluding that it is not valid. Although the light bursts suggestion implies absurdly high temperatures, it is supported by the fact that the Crab pulsar also ha...

  14. K band SINFONI spectra of two $z \\sim 5$ SMGs: upper limits to the un-obscured star formation from [O II] optical emission line searches

    CERN Document Server

    Couto, Guilherme S; López, Javier Piqueras; Storchi-Bergmann, Thaisa; Arribas, Santiago

    2016-01-01

    We present deep SINFONI K band integral field spectra of two submillimeter (SMG) galaxy systems: BR 1202-0725 and J1000+0234, at $z=4.69$ and $4.55$ respectively. Spectra extracted for each object in the two systems do not show any signature of the [O II]$\\lambda\\lambda$3726,29\\AA$\\,$ emission-lines, placing upper flux limits of $3.9$ and $2.5 \\times 10^{-18}\\,$${\\rm erg\\,s^{-1}\\,\\,cm^{-2} \\,}$ for BR 1202-0725 and J1000+0234, respectively. Using the relation between the star formation rate (SFR) and the luminosity of the [O II] doublet from Kennicutt (1998), we estimate unobscured SFR upper limits of $\\sim$ $10-15\\,\\rm M_\\odot\\,yr^{-1} \\,$ and $\\sim$ $30-40\\,\\rm M_\\odot\\,yr^{-1} \\,$ for the objects of the two systems, respectively. For the SMGs, these values are at least two orders of magnitude lower than those derived from SED and IR luminosities. The differences on the SFR values would correspond to internal extinction of, at least, $3.4 - 4.9$ and $2.1 - 3.6$ mag in the visual for BR 1202-0725 and J1000+0...

  15. Optical spectra of 5 new Be/X-ray Binaries in the Small Magellanic Cloud and the link of the supergiant B[e] star LHA 115-S 18 with an X-ray source

    CERN Document Server

    Maravelias, Grigoris; Antoniou, Vallia; Hatzidimitriou, Despoina

    2013-01-01

    The Small Magellanic Cloud (SMC) is well known to harbor a large number of High-Mass X-ray Binaries (HMXBs). The identification of their optical counterparts provides information on the nature of the donor stars and can help to constrain the parameters of these systems and their evolution. We obtained optical spectra for a number of HMXBs identified in previous Chandra and XMM-Newton surveys of the SMC using the AAOmega/2dF fiber-fed spectrograph at the Anglo-Australian Telescope. We find 5 new Be/X-ray binaries (BeXRBs; including a tentative one), by identifying the spectral type of their optical counterparts, and we confirm the spectral classification of an additional 15 known BeXRBs. We compared the spectral types, orbital periods, and eccentricities of the BeXRB populations in the SMC and the Milky Way and we find marginal evidence for difference between the spectral type distributions, but no statistically significant differences for the orbital periods and the eccentricities. Moreover, our search reveal...

  16. Studies of the defect structure from the calculations of optical and electron paramagnetic resonance spectra for Ni2+ centre in -LiIO3 crystal

    Indian Academy of Sciences (India)

    Feng Wen-Lin; Zheng Wen-Chen

    2008-09-01

    By calculating the optical spectrum band positions and EPR parameters ( factors, ∥, ⊥ and zero-field splitting ) by diagonalizing the complete energy matrix of 3d8 ions in trigonal symmetry, the defect structure of Ni2+ centre in -LiIO3 crystal is studied. It is found that to reach the good fits of optical and EPR data between calculation and experiment, the Ni2+ ion should shift by ≈ 0.298 Å along C3 -axis and the O2− ions between the Ni2+ ion and Li+ vacancy (Li) should be displaced away from the Li by ≈ 0.097 Å because of the electrostatic interaction. The results are discussed.

  17. Environmental Screening Effects in 2D Materials: Renormalization of the Bandgap, Electronic Structure, and Optical Spectra of Few-Layer Black Phosphorus.

    Science.gov (United States)

    Qiu, Diana Y; da Jornada, Felipe H; Louie, Steven G

    2017-08-09

    Few-layer black phosphorus has recently emerged as a promising 2D semiconductor, notable for its widely tunable bandgap, highly anisotropic properties, and theoretically predicted large exciton binding energies. To avoid degradation, it has become common practice to encapsulate black phosphorus devices. It is generally assumed that this encapsulation does not qualitatively affect their optical properties. Here, we show that the contrary is true. We have performed ab initio GW and GW plus Bethe-Salpeter equation (GW-BSE) calculations to determine the quasiparticle (QP) band structure and optical spectrum of one-layer (1L) through four-layer (4L) black phosphorus, with and without encapsulation between hexagonal boron nitride and sapphire. We show that black phosphorus is exceptionally sensitive to environmental screening. Encapsulation reduces the exciton binding energy in 1L by as much as 70% and completely eliminates the presence of a bound exciton in the 4L structure. The reduction in the exciton binding energies is offset by a similarly large renormalization of the QP bandgap so that the optical gap remains nearly unchanged, but the nature of the excited states and the qualitative features of the absorption spectrum change dramatically.

  18. A renormalization scheme for calculating the spectrum of a vibronic system occurring in molecules or impurities in insulators

    Energy Technology Data Exchange (ETDEWEB)

    Baher, S. [Department of Physics, Lorestan University, Khoramabad 71899-65187 (Iran, Islamic Republic of)], E-mail: bahersalar@yahoo.com; Mehrjoo, S. [Department of Physics, Lorestan University, Khoramabad 71899-65187 (Iran, Islamic Republic of)], E-mail: mehrjoo_ph84@yahoo.com

    2008-09-01

    An iteration scheme which makes use of a numerical renormalization group approach is used to calculate the spectrum of vibronic levels. This spectrum resulted from dynamic effects occurring in certain molecules or impurities in insulators. The Hamiltonian of these systems is expressed in the matrix form, using products of suitable electron-phonon states as a basis. In applying this method to multimode electron-phonon systems, phonon modes are coupled in a chain-like fashion. Then a finite chain calculation in terms of Hubbard X-operators is explored by setting up the vibronic Hamiltonian. Calculations are based on Lanczos algorithm, in which only the nearest neighbor matrix elements along the chain need to be taken into account. The iterative scheme is then applied to a two-level electronic system coupled to phonons. A single-particle Green's function corresponding to a two-level system is applied to calculate the spectral density of states, which, coupled to single mode is carried out. The strength of lines in density of states is affected by the coupling constant as well as the temperature dependence of some measurable quantities.

  19. Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin-orbit coupling.

    Science.gov (United States)

    Rodriguez-Serrano, Angela; Rai-Constapel, Vidisha; Daza, Martha C; Doerr, Markus; Marian, Christel M

    2015-05-07

    The effect of substituting the intra-cyclic sulphur of thionine by oxygen (oxonine) and selenium (selenine) on the intersystem crossing (ISC) efficiency has been studied using high level quantum mechanical methods. The ISC rate constants are considerably increased when going from O towards Se while the fluorescence rate constants remain unchanged. For the three dyes, all accessible ISC channels are driven by vibronic spin-orbit coupling (SOC) between ππ* states. The interplay between the ground and low-lying excited states has been investigated in order to determine the dominant relaxation pathways. In oxonine the relaxation to the ground state after photoexcitation in water proceeds essentially via fluorescence from the S1(πHπL*) bright state (kF = 2.10 × 10(8) s(-1)), in agreement with the high experimental fluorescence quantum yield. In aqueous solution of thionine, the ISC rate constant (kISC ∼ 1 × 10(9) s(-1)) is one order of magnitude higher than fluorescence (kF = 1.66 × 10(8) s(-1)) which is consistent with its high triplet quantum yield observed in water (ϕT = 0.53). Due to a stronger vibronic SOC in selenine, the ISC rate is very high (kISC ∼ 10(10) s(-1)) and much faster than fluorescence (kF = 1.59 × 10(8) s(-1)). This suggests selenine-based dyes as very efficient triplet photosensitizers.

  20. Analysis of the Rotationally Resolved, Non-Degenerate (a''_1) and Degenerate (e') Vibronic Bands in the tilde{A}^2E'' ← tilde{X}^2A'_2 Transition of NO_3.

    Science.gov (United States)

    Tran, Henry; Miller, Terry A.

    2016-06-01

    The magnitude of the Jahn-Teller (JT) effect in NO_3 has been the subject of considerable research in our group and other groups around the world. The rotational contour of the 4^1_0 vibronic band was first described by Hirota and coworkers using an oblate symmetric top. Near-infrared band of the nitrate radical NO_3 observed by diode laser spectroscopy. J. Chem. Phys., 107:2829, 1997.} Deev et al. argued that an asymmetric top was required to describe the 2^1_0 band, although their spectrum was not completely rotationally resolved. These discrepancies suggest that a rotational analysis will provide considerable experimental information on the geometry of NO_3. Our group has collected high-resolution, rotationally resolved spectra of the vibronic tilde{A}^2E'' ← tilde{X}^2A'_2 transitions. We have completed analysis of the 3^1_0 and 3^1_04^1_0 parallel bands with a_1'' symmetry by using an oblate symmetric top with spin-rotation and centrifugal distortions. Several other parallel bands are now also reasonably understood. This analysis is consistent with a D3h geometry for NO_3. In order to analyze the perpendicular bands with e' symmetry, we have adapted the oblate symmetric top Hamiltonian from the previous analysis to include spin-orbit coupling, coriolis coupling, and Watson Terms (JT distortions) that allow the oblate symmetric top Hamiltonian to transition continuously to the distorted limit of C2v symmetry. Preliminary analysis of the 2^1_0 and 2^1_04^2_0 bands has shown generally good agreement between model and experimental spectra. Our results indicate only modest JT distortions, although we do find evidence of multiple perturbations between these bands and high vibrational levels of the tilde{X} state. We will present our adapted Hamiltonian and the analysis of the 3^1_0, 3^1_04^1_0, 2^1_0, and 2^1_04^2_0 bands. E. Hirota, T. Ishiwata, K. Kawaguchi, M. Fujitake, N. Ohashi, and I. Tanaka. Near-infrared band of the nitrate radical NO_3 observed by diode

  1. Reactor Neutrino Spectra

    OpenAIRE

    Hayes, A. C.; Vogel, Petr

    2016-01-01

    We present a review of the antineutrino spectra emitted from reactors. Knowledge of these spectra and their associated uncertainties is crucial for neutrino oscillation studies. The spectra used to date have been determined either by converting measured electron spectra to antineutrino spectra or by summing over all of the thousands of transitions that make up the spectra, using modern databases as input. The uncertainties in the subdominant corrections to β-decay plague both methods, and we ...

  2. Thermal annealing and UV irradiation effects on structure, morphology, photoluminescence and optical absorption spectra of EDTA-capped ZnS nanoparticles

    Science.gov (United States)

    Osman, M. A.; Othman, A. A.; El-Said, Waleed A.; Abd-Elrahim, A. G.; Abu-sehly, A. A.

    2016-02-01

    Monodispersed ZnS nanoparticles (NPs) were prepared by the chemical precipitation method. Thermally induced structural, morphological and optical changes have been investigated using x-ray diffraction, high-resolution transmission electron microscopy, optical absorption, photoluminescence (PL), and Fourier transform infrared and Raman spectroscopy. It was found that D increases with increasing annealing temperature (T a). The onset of the ZnS phase transition from cubic to hexagonal structure takes place at 400 °C, while cubic ZnS transforms into hexagonal ZnO via thermal oxidation in air at 600 °C. It is also noted that increasing T a results in the red shift of the optical band gap (E\\text{g}\\text{opt} ) and the thermal bleaching of exciton absorption. The PL spectrum of as-prepared ZnS nanopowder shows UV emission bands at 363 and 395 nm and blue and green emission at 438 and 515 nm, respectively. With increasing T a up to 500 °C, these bands were quenched and red-shifted. In addition, the UV irradiation effects on colloidal ZnS NPs were investigated. UV irradiation at a dose  <13 J cm-2 leads to a decrease in D, the blue shift of E\\text{g}\\text{opt} and the enhancement of PL intensity. This behavior was explained in terms of surface modification by photopolymerization, the formation of a ZnSO4 passivation layer, as well as the reduction of D by photocorrosion. At a UV irradiation dose  <13 J cm-2 both E\\text{g}\\text{opt} and D did not change and PL intensity was quenched, which were caused by the creation of nonradiative surface states by the photodegradation of the capping agent and photopassivated layer. The mechanism of the PL emission process in ZnS NPs was discussed and an energy band diagram was proposed.

  3. Magneto-optical activity of f–f transitions in ErFe{sub 3}(BO{sub 3}){sub 4} and ErAl{sub 3}(BO{sub 3}){sub 4} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Malakhovskii, A.V., E-mail: malakha@iph.krasn.ru [L.V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Sukhachev, A.L. [L.V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Sokolov, V.V.; Kutsak, T.V. [Siberian Federal University, Krasnoyarsk 660041 (Russian Federation); Bondarev, V.S. [L.V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Siberian Federal University, Krasnoyarsk 660041 (Russian Federation); Gudim, I.A. [L.V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation)

    2015-06-15

    Absorption, magnetic circular dichroism and natural circular dichroism spectra of ErFe{sub 3}(BO{sub 3}){sub 4} and ErAl{sub 3}(BO{sub 3}){sub 4} single crystals were measured as a function of temperature in the range of 90–293 K. It was found out that magneto-optical activity of the same f–f transitions in the studied crystals substantially differed and their temperature dependences did not follow the Curie–Weiss law in contrast to the properties of allowed transitions. The observed phenomena were accounted for by the nature of f–f transitions allowance. Properties of the transition {sup 4}I{sub 15/2}→{sup 4}S{sub 3/2} were studied in detail. In particular, the Zeeman splitting and the natural optical activity of the absorption lines composed of the transition were determined. The vibronic line with the very large natural optical activity was revealed and identified. Two nonequivalent Er{sup 3+} ion positions with the opposite chirality were found out in one of the excited states. Polarization properties of the {sup 4}I{sub 15/2}→{sup 4}S{sub 3/2} transition in the ErFe{sub 3}(BO{sub 3}){sub 4} crystal have shown that the local symmetry of Er{sup 3+} ion in this crystal in the range of 90–293 K is lower than the D{sub 3} one. From the heat capacity measurements it was revealed, that the first order structural phase transition to lower symmetry occurred in ErFe{sub 3}(BO{sub 3}){sub 4} at 433–439 K. - Highlights: • Experimental temperature dependences of f–f transitions magneto-optical activity. • Magneto-optical activity of f–f transitions does not follow the Curie–Weiss law. • Magneto-optical activity of f–f transitions strongly depends on the local environment. • The vibronic transition with the large natural optical activity was revealed. • Two nonequivalent absorbing centers connected with the helicoidal chains.

  4. Absolute configuration of an axially chiral sulfonate determined from its optical rotatory dispersion, electronic circular dichroism, and vibrational circular dichroism spectra.

    Science.gov (United States)

    Covington, Cody L; Raghavan, Vijay; Smuts, Jonathan P; Armstrong, Daniel W; Polavarapu, Prasad L

    2017-11-01

    The absolute configuration (AC) of an axially chiral sulfonate (aCSO), 3,5-dimethyl-2-(naphthalen-1-yl)-6-(naphthalen-1-yl)benzenesulfonate (labeled as aCSO5), was investigated using optical rotatory dispersion (ORD), electronic circular dichroism (ECD), and vibrational circular dichroism (VCD) spectroscopies. All three methods led to the same conclusion and the AC of aCSO5 is reliably determined to be (-)-(aR, aR), or conversely (+)-(aS, aS). © 2017 Wiley Periodicals, Inc.

  5. Optical Spectra of Tm3+ -doped CdWO4 Crystal%Tm3+掺杂CdWO4单晶的发光特性

    Institute of Scientific and Technical Information of China (English)

    胡皓阳; 万云涛; 胡建旭; 夏海平; 张约品; 陈红兵

    2012-01-01

    用坩埚下降法生长获得了尺寸为φ25 mm×90 mm、Tm2O3初始掺杂摩尔分数为0.5%的CdWO4单晶.晶体的颜色由上部血红色逐渐加深至下部的黑褐色.对不同部位的晶体薄片进行800℃的氧化处理,测定了处理前后不同部位的吸收光谱和FTIR红外光谱.经氧气退火处理后,由于氧空位缺陷减少,晶体的颜色明显变淡.在吸收光谱中观测到421,684,805 nm的吸收带.其中421 nm的吸收峰随退火温度的升高而逐步减弱,经800℃处理后基本消失.在808 nm激光二极管激发下,观察到中心波长为1.5 μm和1.8 μm的荧光发射,分别对应于Tm3+的3H4→3 F4,3F4→3 H6的能级跃迁.%Tm3 + -doped CdWO4 single crystal with a size of ψ25 mm x 90 mm was grown by the Bridgman method. The raw mole fraction of Tm2O3 in crystal was 0.5%. The upper part of crystal grown at the final stage appears blood-red color, while the lower at the initial stage brown-blackness. The absorption and IR spectra of various parts of crystal before and after O2-annealing were characterized. The color of the crystal becomes weak after the crystal is treated at O2 atmosphere due to the reducing of oxygen vacant defect. The peaks of 421,684 and 805 nm were observed in the absorption spectra. The peak of 421 nm becomes weak gradually with the increase of annealing tempearture, and almost disappears after 800 ℃. The emission spectra of single crystal were also investigated under the excitation of 808 nm at room temperature. A strong emission band at 1. 50 μm and a weak band at 1. 80 μm were observed, which corresponding to the 3 H4 →3 F4 and 3F4→3H6 transitions of Tm3+ , respectively.

  6. Optical Properties of β-RDX Thin Films Deposited on Gold and Stainless Steel Substrates Calculated from Reflection-Absorption Infrared Spectra.

    Science.gov (United States)

    Ruiz-Caballero, José L; Aparicio-Bolaño, Joaquín A; Figueroa-Navedo, Amanda M; Pacheco-Londoño, Leonardo C; Hernandez-Rivera, Samuel P

    2017-08-01

    The optical properties for crystalline films of the highly energetic material (HEM) hexahydro-1,3,5-trinitro-s-triazine, which is also known as RDX, deposited on gold (Au) and stainless steel (SS) substrates are presented. RDX has two important stable conformational polymorphs at room temperature: α-RDX and β-RDX. The optical properties obtained in the present work correspond to thin film samples of predominantly β-RDX polymorph. The infrared spectroscopic intensities measured showed significant differences in the β-RDX crystalline films deposited on the two substrates with respect to the calculated real part of refractive index. The β-RDX/Au crystalline films have a high dynamic response, which is characterized by the asymmetric stretching mode of the axial nitro groups, whereas for the β-RDX/SS crystalline films, the dynamic response was mediated by the -N-NO2 symmetric stretch mode. This result provides an idea of how the electric field vector propagates through the β-RDX crystalline films deposited on the two substrates.

  7. Low temperature vibrational spectra, lattice dynamics, and phase transitions in some potassium hexahalometallates: K2[XY6] with X=Sn or Te and Y=Cl or Br

    DEFF Research Database (Denmark)

    Chodos, Steven L.; Berg, Rolf W.

    1979-01-01

    This paper deals with the observation and identification of phonon frequencies resulting from the low temperature phase transitions in K2XY6 crystals. By means of a simple lattice dynamical model, the vibrational Raman and IR data available in the literature and obtained here have been analyzed....... The model used is an extension of one previously used to explain the vibronic spectra of several related compounds. The Journal of Chemical Physics is copyrighted by The American Institute of Physics....

  8. Wigner molecules and charged excitons in near-field magnetophotoluminescence spectra of self-organized InP/GaInP quantum dots

    Science.gov (United States)

    Mintairov, A. M.; Kapaldo, J.; Merz, J. L.; Vlasov, A. S.; Blundell, S. A.

    2017-03-01

    We used high-spatial-resolution, low-temperature near-field scanning optical microscopy (NSOM) operating at magnetic fields B =0 -10 T to study the effects of Wigner localization (WL) on emission spectra of single self-organized InP/GaInP quantum dots (QDs) and investigate the stability of singly (trion) and doubly (tetron) charged exciton complexes in the weak quantum confinement regime. Using NSOM measurements together with configuration interaction calculations, we identify the dots having different electron population N (N =1 -12 ) , quantum confinement (ℏ ω0=0.6 -8 meV ) and size D (D =70 -170 nm ) . For N =2 , we observed a magnetic-field-induced molecular-droplet transition, accompanied by the decomposition of the tetron into a Wigner molecule complex (WMC), and the activation of rotovibronic structure. For N =1 , unusually strong vibronic structure resulting from a trion-type WMC was observed. We have shown that magnetic-field-induced shifts of this structure allow measurement of single particle Fock-Darwin levels and angular momentum transitions of the WMC. In addition, we demonstrated the use of NSOM imaging to probe the charge density distribution and observed anomalous dependence of the image size on the quantum confinement, implying a pairing of electrons or formation of whispering gallery modes in the QD. We demonstrated that InP/GaInP QDs, provide a Wigner-Seitz radius (rs) up to 13, and that the measurements of NSOM magneto-optical spectroscopy using these dots makes it possible to study effects arising from strong Coulomb interaction of a few confined electrons (holes).

  9. Analysis of the optical and magnetooptical spectra of non-Kramers Pr{sup 3+}(4f{sup 2}) in Y{sub 3}Al{sub 5}O{sub 12} complemented by crystal-field modelling

    Energy Technology Data Exchange (ETDEWEB)

    Valiev, Uygun V. [Faculty of Physics, National University of Uzbekistan, Vuzgorodok, Tashkent 100174 (Uzbekistan); Gruber, John B. [Department of Physics and Astronomy, The University of Texas at San Antonio, San Antonio, Texas 78249 (United States); Burdick, Gary W. [Department of Physics, Andrews University, Berrien Springs, MI 49104 (United States); Mukhammadiev, Anvar K. [Faculty of Physics, National University of Uzbekistan, Vuzgorodok, Tashkent 100174 (Uzbekistan); Fu, Dejun, E-mail: 592563827@qq.com [School of Physics and Technology, Wuhan University, 430072 Wuhan (China); Pelenovich, Vasiliy O. [School of Physics and Technology, Wuhan University, 430072 Wuhan (China)

    2014-01-15

    The spectra of the absorption, luminescence, magnetic circular dichroism (MCD) and magnetic circular polarization of luminescence (MCPL) in the praseodymium yttrium garnet aluminate Pr{sup 3+}:YAG have been studied within the visible and near ultraviolet (UV) spectral range for temperature T=90 K and 300 K. Analysis of the spectral and the temperature dependences of the magnetooptical and optical spectra has made it possible to identify the optical 4f→4f transitions occurring between the Stark sublevels of the {sup 1}D{sub 2}, {sup 3}P{sub 0} and {sup 3}H{sub 4} multiplets in Pr{sup 3+}:YAG. It has been shown that for Pr{sup 3+}:YAG in the MCD within the UV spectral range for the absorption bands due to allowed 4f→5d transitions, and also in the MCPL for the luminescence bands, respectively, due to forbidden 4f→4f transitions within the visible spectral range, a significant role is being played by the effect of quantum mechanical “mixing” of the states of the three lowest energy Stark singlets of the ground state {sup 3}H{sub 4} multiplet of the non-Kramers RE Pr{sup 3+} ion. A parameterized Hamiltonian defined to operate within the entire 4f{sup 2} ground electronic configuration of Pr{sup 3+} was used to model the experimental Stark levels, their irreducible representations (irreps) and wave functions. The crystal-field parameters were determined through use of a Monte-Carlo method in which nine independent crystal-field parameters, B{sub q}{sup k}, were given random starting values and optimized using standard least-squares fitting between calculated and experimental levels. The final fitting standard deviation between 61 calculated to experimental Stark levels is 18 cm{sup −1}. -- Highlights: • We concentrate on VUV-UV–vis spectroscopic properties of Pr,Ce:YSO crystal. • The polarized absorption bands for inter-configuration transitions of Ce{sup 3+} and Pr{sup 3+} were assigned. • Dependence of luminescence spectra of Pr,Ce:YSO on

  10. Mixed-valence molecular four-dot unit for quantum cellular automata: Vibronic self-trapping and cell-cell response

    Energy Technology Data Exchange (ETDEWEB)

    Tsukerblat, Boris, E-mail: tsuker@bgu.ac.il, E-mail: andrew.palii@uv.es [Ben-Gurion University of the Negev, Beer-Sheva (Israel); Palii, Andrew, E-mail: tsuker@bgu.ac.il, E-mail: andrew.palii@uv.es [Institute of Applied Physics, Academy of Sciences of Moldova, Kishinev (Moldova, Republic of); Clemente-Juan, Juan Modesto; Coronado, Eugenio [Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, Paterna (Spain)

    2015-10-07

    Our interest in this article is prompted by the vibronic problem of charge polarized states in the four-dot molecular quantum cellular automata (mQCA), a paradigm for nanoelectronics, in which binary information is encoded in charge configuration of the mQCA cell. Here, we report the evaluation of the electronic levels and adiabatic potentials of mixed-valence (MV) tetra-ruthenium (2Ru(II) + 2Ru(III)) derivatives (assembled as two coupled Creutz-Taube complexes) for which molecular implementations of quantum cellular automata (QCA) was proposed. The cell based on this molecule includes two holes shared among four spinless sites and correspondingly we employ the model which takes into account the two relevant electron transfer processes (through the side and through the diagonal of the square) as well as the difference in Coulomb energies for different instant positions of localization of the hole pair. The combined Jahn-Teller (JT) and pseudo JT vibronic coupling is treated within the conventional Piepho-Krauzs-Schatz model adapted to a bi-electronic MV species with the square-planar topology. The adiabatic potentials are evaluated for the low lying Coulomb levels in which the antipodal sites are occupied, the case just actual for utilization in mQCA. The conditions for the vibronic self-trapping in spin-singlet and spin-triplet states are revealed in terms of the two actual transfer pathways parameters and the strength of the vibronic coupling. Spin related effects in degrees of the localization which are found for spin-singlet and spin-triplet states are discussed. The polarization of the cell is evaluated and we demonstrate how the partial delocalization caused by the joint action of the vibronic coupling and electron transfer processes influences polarization of a four-dot cell. The results obtained within the adiabatic approach are compared with those based on the numerical solution of the dynamic vibronic problem. Finally, the Coulomb interaction between

  11. Anharmonicity of Zone-Center Optical Phonons: Raman Scattering Spectra of GaSe0.5S0.5 Layered Crystal

    Science.gov (United States)

    Gasanly, N. M.; Aydinli, A.; Aydinli, A.; Kocabaş, C.; Özkan, H.

    The temperature dependencies (10-300 K) of the eight Raman-active mode frequencies and linewidths in GaSe0.5S0.5 layered crystal have been measured in the frequency range from 10 to 320 cm-1. We observed softening and broadening of the optical phonon lines with increasing temperature. Comparison of the experimental data with the theories of the shift and broadening of the interlayer and intralayer phonon lines showed that the temperature dependencies can be explained by the contributions from thermal expansion, lattice anharmonicity and crystal disorder. The purely anharmonic contribution (phonon-phonon coupling) is found to be due to three-phonon processes. It was established that the effect of crystal disorder on the broadening of phonon lines is greater for GaSe0.5S0.5 than for binary compounds GaSe and GaS.

  12. The role of cathodic current in PEO of aluminum: Influence of cationic electrolyte composition on the transient current-voltage curves and the discharges optical emission spectra

    Science.gov (United States)

    Rogov, A. B.; Shayapov, V. R.

    2017-02-01

    In this paper, the influence of cationic electrolytes composition on electrical and optical responses of plasma electrolytic oxidation process of A1050 aluminum alloy under alternating polarization is considered. The electrolytes consist of 0.1 M boric acid with addition of one of the following hydroxides: LiOH, NaOH, KOH, tetraethylammonium hydroxide, Ca(OH)2 up to pH value 9.2. Coatings microstructure, elemental and phase compositions were studied by SEM, EDS and XRD. It was shown that the hysteresis of anodic current-voltage curve (specific feature of "Soft sparking" PEO) was clear observed in the presence of sodium and potassium cations. It was found that composition of microdischarges plasma is also affected by the nature of the cations. It was shown that there are a number of reciprocal processes, which take place under anodic and cathodic polarization.

  13. Correlation between optical emission spectra and the process parameters of a 915 MHz microwave plasma CVD reactor used for depositing polycrystalline diamond coatings

    Indian Academy of Sciences (India)

    Awadesh Kumar Mallik; Sandip Bysakh; Someswar Dutta; Debabrata Basu

    2014-08-01

    In this paper, the hydrogen and hydrogen-methane mixed plasma have been generated inside a 33 cm diameter quartz bell jar with a low power (9 KW) and lower frequency 915 MHz microwave plasma chemical vapor deposition system. The reactor is being used for growing polycrystalline diamond (PCD) over large area (100 mm). The generated plasma is diagnosed by in situ optical emission spectroscopy method with wave length ranging from 200 to 900 nm. The effects of microwave power, chamber pressure and gas concentration on plasma characteristics have been studied in this work. Within the optical range, Balmer H, H, C2swan band and CH lines have been detected at the wavelengths of 655.95, 485.7, 515.82 and 430.17 nm, respectively. It has been observed that for hydrogen plasma, the amount of transition from hydrogen atom inner shell 3 to 2 (H) is almost constant with increasing microwave (MW) power (from 2000 to 2800 W) and pressure (from 15 to 30 Torr) initially, after that it increases with further increase of MW power and pressure, whereas, the transition from 4 to 2 (H) is slowly increased with increasing MW power and pressure. For hydrogen-methane plasma, intensities of C2 swan band, i.e., the transitions from D$^3\\Pi_\\text{g}$ to A$^3\\Pi_{\\mu}$ energy levels, are also increased with the increasing microwave power and reactor pressure. It has been observed that the radicals present in the plasma are affected by variation of different reactor parameters like pressure, MW power, CH4 concentration, etc.

  14. Phonon States and Dispersive Spectra of Polar Optical Phonons in Quasi-One-Dimensional Nanowires of Wurtzite ZnO and Zinc-Blend MgO Semiconductors*

    Institute of Scientific and Technical Information of China (English)

    ZHANG Li

    2011-01-01

    Within the framework of the macroscopic dielectric continuum model and Loudon's uniaxial crystal model,the phonon modes of a wurtzite/zinc-blende one-dimensional (ID) cylindrical nanowire (NW) are derived and studied.The analytical phonon states of phonon modes are given.It is found that there exist two types of polar phonon modes,i.e.interface optical (IO) phonon modes and the quasi-confined (QC) phonon modes existing in 1D wurtzite/zinc-blende NWs.Via the standard procedure of field quantization, the Frohlich electron-phonon interaction Hamiltonians are obtained.Numerical calculations of dispersive behavior of these phonon modes on a wurtzite/zinc-blende ZnO/MgO NW are performed.The frequency ranges of the I0 and QC phonon modes of the ZnO/MgO NWs are analyzed and discussed.It is found that the IO modes only exist in one frequency range, while QC modes may appear in three frequency ranges.The dispersive properties of the IO and QC modes on the free wave-number kz and the azimuthal quantum number m are discussed.The analytical Hamiltonians of electron-phonon interaction obtained here are quite useful for further investigating phonon influence on optoelectronics properties of wurtzite/zinc-blende 1D NW structures.

  15. Metallicity of M dwarfs IV. A high-precision [Fe/H] and Teff technique from high-resolution optical spectra for M dwarfs

    CERN Document Server

    Neves, V; Santos, N C; Delfosse, X; Forveille, T; Allard, F; Udry, S

    2014-01-01

    Aims. In this work we develop a technique to obtain high precision determinations of both metallicity and effective temperature of M dwarfs in the optical. Methods. A new method is presented that makes use of the information of 4104 lines in the 530-690 nm spectral region. It consists in the measurement of pseudo equivalent widths and their correlation with established scales of [Fe/H] and $T_{eff}$. Results. Our technique achieves a $rms$ of 0.08$\\pm$0.01 for [Fe/H], 91$\\pm$13 K for $T_{eff}$, and is valid in the (-0.85, 0.26 dex), (2800, 4100 K), and (M0.0, M5.0) intervals for [Fe/H], $T_{eff}$ and spectral type respectively. We also calculated the RMSE$_{V}$ which estimates uncertainties of the order of 0.12 dex for the metallicity and of 293 K for the effective temperature. The technique has an activity limit and should only be used for stars with $\\log{L_{H_{\\alpha}}/L_{bol}} < -4.0$. Our method is available online at \\url{http://www.astro.up.pt/resources/mcal}.

  16. Directional spectra of ocean waves from microwave backscatter: A physical optics solution with application to the short-pulse and two-frequency measurement techniques

    Science.gov (United States)

    Jackson, F. C.

    1979-01-01

    Two simple microwave radar techniques that are potentially capable of providing routine satellite measurements of the directional spectrum of ocean waves were developed. One technique, the short pulse technique, makes use of very short pulses to resolve ocean surface wave contrast features in the range direction; the other technique, the two frequency correlation technique makes use of coherency in the transmitted waveform to detect the large ocean wave contrast modulation as a beat or mixing frequency in the power backscattered at two closely separated microwave frequencies. A frequency domain analysis of the short pulse and two frequency systems shows that the two measurement systems are essentially duals; they each operate on the generalized (three frequency) fourth-order statistical moment of the surface transfer function in different, but symmetrical ways, and they both measure the same directional contrast modulation spectrum. A three dimensional physical optics solution for the fourth-order moment was obtained for backscatter in the near vertical, specular regime, assuming Gaussian surface statistics.

  17. Effect of Annealing Temperature on the Optical Spectra of CdS Thin Films Deposited at Low Solution Concentrations by Chemical Bath Deposition (CBD Technique

    Directory of Open Access Journals (Sweden)

    Zahid Rizwan

    2011-02-01

    Full Text Available Two different concentrations of CdCl2 and (NH22CS were used to prepare CdS thin films, to be deposited on glass substrate by chemical bath deposition (CBD technique. CdCl2 (0.000312 M and 0.000625 M was employed as a source of Cd2+ while (NH22CS (0.00125 M and 0.000625 M for S2− at a constant bath temperature of 70 °C. Adhesion of the deposited films was found to be very good for all the solution concentrations of both reagents. The films were air-annealed at a temperature between 200 °C to 360 °C for one hour. The minimum thickness was observed to be 33.6 nm for film annealed at 320 °C. XRD analyses reveal that the films were cubic along with peaks of hexagonal phase for all film samples. The crystallite size of the films decreased from 41.4 nm to 7.4 nm with the increase of annealing temperature for the CdCl2 (0.000312 M. Optical energy band gap (Eg, Urbach energy (Eu and absorption coefficient (α have been calculated from the transmission spectral data. These parameters have been discussed as a function of annealing temperature and solution concentration. The best transmission (about 97% was obtained for the air-annealed films at higher temperature at CdCl2 (0.000312 M.

  18. Presence of two emissive minima in the lowest excited state of a push-pull cationic dye unequivocally proved by femtosecond up-conversion spectroscopy and vibronic quantum-mechanical computations.

    Science.gov (United States)

    Benassi, Enrico; Carlotti, Benedetta; Segado, Mireia; Cesaretti, Alessio; Spalletti, Anna; Elisei, Fausto; Barone, Vincenzo

    2015-05-14

    The long-standing controversy about the presence of two different emissive minima in the lowest excited state of the cationic push-pull dye o-(p-dimethylamino-styryl)-methylpyridinium (DASPMI) was definitively proved through the observation of dual emission, evidenced by both experimental (femtosecond up-conversion measurements) and theoretical (density functional theory calculations) approaches. From the fluorescence up-conversion data of DASPMI in water, the time resolved area normalized spectra (TRANES) were calculated, showing one isoemissive point and therefore revealing the presence of two distinct emissive minima of the excited state potential energy hypersurface with lifetimes of 0.51 and 4.8 ps. These spectroscopic techniques combined with proper data analysis allowed us to discriminate the sub-picosecond emitting state from the occurrence of ultrafast solvation dynamics and to disentangle the overlapping fluorescence (very close in energy) of the two components. Vibronic computations based on TD-DFT potential energy surfaces fully confirm those results and provide deeper insights about the key factors playing a role in determining the overall result. The two emissive minima have different structural and electronic characteristics: on one hand, the locally excited (LE) minimum has a flat geometry and an electric dipole moment smaller than the ground state; on the other hand, the twisted-intramolecular-charge-transfer (TICT) minimum shows a rotation of the methylpyridinium moiety with respect to the rest of the structure, and has an electric dipole moment significantly larger than the ground state.

  19. Vibronic Dynamics of the Ultrafast all-trans to 13-cis Photoisomerization of Retinal in Channelrhodopsin-1.

    Science.gov (United States)

    Schnedermann, Christoph; Muders, Vera; Ehrenberg, David; Schlesinger, Ramona; Kukura, Philipp; Heberle, Joachim

    2016-04-13

    Channelrhodopsins are light-gated ion channels with extensive applications in optogenetics. Channelrhodopsin-1 from Chlamydomonas augustae (CaChR1) exhibits a red-shifted absorption spectrum as compared to Channelrhodopsin-2, which is highly beneficial for optogenetic application. The primary event in the photocycle of CaChR1 involves an isomerization of the protein-bound retinal chromophore. Here, we apply highly time-resolved vibronic spectroscopy to reveal the electronic and structural dynamics associated with the first step of the photocycle of CaChR1. We observe vibrationally coherent formation of the P1 intermediate exhibiting a twisted 13-cis retinal with a 110 ± 7 fs time constant. Comparison with low-temperature resonance Raman spectroscopy of the corresponding trapped photoproduct demonstrates that this rapidly formed P1 intermediate is stable for several hundreds of nanoseconds.

  20. Effect of annealing temperature on the optical spectra of CdS thin films deposited at low solution concentrations by Chemical Bath Deposition (CBD) Technique.

    Science.gov (United States)

    Rizwan, Zahid; Zakaria, Azmi; Mohd Ghazali, Mohd Sabri; Jafari, Atefeh; Din, Fasih Ud; Zamiri, Reza

    2011-02-22

    Two different concentrations of CdCl(2) and (NH(2))(2)CS were used to prepare CdS thin films, to be deposited on glass substrate by chemical bath deposition (CBD) technique. CdCl(2) (0.000312 M and 0.000625 M) was employed as a source of Cd(2+) while (NH(2))(2)CS (0.00125 M and 0.000625 M) for S(2-) at a constant bath temperature of 70 °C. Adhesion of the deposited films was found to be very good for all the solution concentrations of both reagents. The films were air-annealed at a temperature between 200 °C to 360 °C for one hour. The minimum thickness was observed to be 33.6 nm for film annealed at 320 °C. XRD analyses reveal that the films were cubic along with peaks of hexagonal phase for all film samples. The crystallite size of the films decreased from 41.4 nm to 7.4 nm with the increase of annealing temperature for the CdCl(2) (0.000312 M). Optical energy band gap (E(g)), Urbach energy (E(u)) and absorption coefficient (α) have been calculated from the transmission spectral data. These parameters have been discussed as a function of annealing temperature and solution concentration. The best transmission (about 97%) was obtained for the air-annealed films at higher temperature at CdCl(2) (0.000312 M).

  1. Shipboard Sunphotometer Measurements of Aerosol Optical Depth Spectra and Columnar Water Vapor During ACE-2 and Comparison with Selected Land, Ship, Aircraft, and Satellite Measurements

    Science.gov (United States)

    Livingston, John M.; Kapustin, Vladimir N.; Schmid, Beat; Russell, Philip B.; Quinn, Patricia K.; Bates, Timothy S.; Durkee, Philip A.; Smith, Peter J.; Freudenthaler, Volker; Wiegner, Matthias; Covert, Dave S.; Gasso, Santiago; Hegg, Dean; Collins, Donald R.; Flagan, Richard C.; Seinfeld, John H.; Vitale, Vito; Tomasi, Claudio

    2000-01-01

    Analyses of aerosol optical depth (AOD) and colurnmn water vapor (CWV) measurements acquired with NASA Ames Research Center's 6-channel Airborne Tracking Sunphotometer (AATS-6) operated aboard the R/V Professor Vodyanitskiy during the 2nd Aerosol Characterization Experiment (ACE-2) are discussed. Data are compared with various in situ and remote measurements for selected cases. The focus is on 10 July, when the Pelican airplane flew within 70 km of the ship near the time of a NOAA-14/AVHRR satellite overpass and AOD measurements with the 14-channel Ames Airborne Tracking Sunphotometer (AATS-14) above the marine boundary layer (MBL) permitted calculation of AOD within the MBL from the AATS-6 measurements. A detailed column closure test is performed for MBL AOD on 10 July by comparing the AATS-6 MBL AODs with corresponding values calculated by combining shipboard particle size distribution measurements with models of hygroscopic growth and radiosonde humidity profiles (plus assumptions on the vertical profile of the dry particle size distribution and composition). Large differences (30-80% in the mid-visible) between measured and reconstructed AODs are obtained, in large part because of the high sensitivity of the closure methodology to hygroscopic growth models, which vary considerably and have not been validated over the necessary range of particle size/composition distributions. The wavelength dependence of AATS-6 AODs is compared with the corresponding dependence of aerosol extinction calculated from shipboard measurements of aerosol size distribution and of total scattering mearured by a shipboard integrating nephelometer for several days. Results are highly variable, illustrating further the great difficulty of deriving column values from point measurements. AATS-6 CWV values are shown to agree well with corresponding values derived from radiosonde measurements during 8 soundings on 7 days and also with values calculated from measurements taken on 10 July with

  2. 基于透射光谱确定溅射Al2O3薄膜的光学常数%Determination of the optical constants of the magnetron sputtered aluminum oxide films from the transmission spectra

    Institute of Scientific and Technical Information of China (English)

    廖国进; 骆红; 闫绍峰; 戴晓春; 陈明

    2011-01-01

    By combining Swanepoel's theory and the Wemple-DiDomenico dispersion model, a simple method was established to determine the optical contants of the magnetron sputtered aluminum oxide films directly from the corresponding transmission spectra. The results showed that the magnetron sputtered aluminum oxide films exhibit the optical characteristics of high refractive index of 1. 566-1.76 ( at 550 nm), negligible absorption in spectral region of 4001100 nm, as well as the direct band gap of about 3.91-4. 2 eV. And the specific values of the optical constants strongly depend on the annealing temperature , which is one of the important technological parameters for the magnetron sputtered aluminum oxide films. Moreover, in the weak and medium absorption spectral regions, the calculated values of refractive indices are in satisfactory agreement with the results derived from the high-resolution Tek3000 film - characterization system, indicating the reliability and feasibility of the method in determining the optical constants of Al2O3films.%基于反应磁控溅射Al2O3薄膜的紫外一可见一近红外透射实验光谱,采用Swanepoel方法结合Wemple-DiDomenico色散模型,方便地导出了Al2O3薄膜在200-1100 nm波长范围内的光学常数,包括折射率、色散常数、膜层厚度、吸收系数及能量带隙.研究发现反应磁控溅射Al2O3薄膜具有高折射率(1.556-1.76,测试波长为550nm)、低吸收和直接能量带隙(3.91-4.20 eV)等光学特性,而且其光学常数对薄膜制备过程中的重要工艺参数--膜层后处理温度表现出强烈的依赖性.此外,在膜层的弱吸收和中等吸收光谱区域内,计算得到的折射率色散曲线与分光光度法的测试结果基本符合,说明本实验中所建立的计算方法在确定反应磁控溅射Al2O3薄膜光学常数方面的可靠性.

  3. Advances in physical study of high enthalpy plasma jets of technological interest: emission spectra and plasma characteristics

    Science.gov (United States)

    Belevtsev, A. A.; Chinnov, V. F.; Isakaev, E. Kh.; Markin, A. V.; Tazikova, T. F.; Tereshkin, S. A.

    1998-10-01

    Offers a comprehensive study of the emission spectra and plasma characteristics of high enthalpy atmospheric pressure argon and nitrogen jets produced by a high- current industrially important arc plasmatron with a vortex stabilized channel-anode (I4g/s, jet diameter at a minimum-6mm). The spectra are taken at different distances from the cathode in the 200-950nm region with a spectral resolution=3D0.01nm allowing a fine structure of vibronic bands to be essentially resolved except that due to the dublet (spin) splitting and Λ-doubling. Also derived (through the Abel inversion) are radial distributions of plasma components. The spectra obtained have been used for determining plasma composition, the electron component parameters (by atomic/ionic Stark half-widths and intensities) and the assessment of rotational and vibrational temperatures by simulating molecular bands.

  4. Modeling the Emission Spectra of Organic Molecules: A Competition between Franck-Condon and Nuclear Ensemble Methods.

    Science.gov (United States)

    de Sousa, Leonardo Evaristo; Ribeiro, Luiz Antonio; Fonseca, Antonio Luciano de Almeida; da Silva Filho, Demétrio Antonio

    2016-07-14

    The emission spectra of flexible and rigid organic molecules are theoretically investigated in the framework of the Franck-Condon (FC) and nuclear ensemble (NE) approaches, both of which rely on results from density functional theory but differ in the way vibrational contributions are taken into account. Our findings show that the emission spectra obtained using the NE approach are in better agreement with experiment than the ones produced by FC calculations considering both rigid and flexible molecules. Surprisingly, the description of a suitable balance between the vibronic progression and the emission spectra envelope shows dependency on the initial sampling for the NE calculations which must be judiciously selected. Our results intend to provide guidance for a better theoretical description of light emission properties of organic molecules with applications in organic electronic devices.

  5. General Notes on Processes and Their Spectra

    Directory of Open Access Journals (Sweden)

    Gustav Cepciansky

    2012-01-01

    Full Text Available The frequency spectrum performs one of the main characteristics of a process. The aim of the paper is to show the coherence between the process and its own spectrum and how the behaviour and properties of a process itself can be deduced from its spectrum. Processes are categorized and general principles of their spectra calculation and recognition are given. The main stress is put on power spectra of electric and optic signals, as they also perform a kind of processes. These spectra can be directly measured, observed and examined by means of spectral analyzers and they are very important characteristics which can not be omitted at transmission techniques in telecommunication technologies. Further, the paper also deals with non electric processes, mainly with processes and spectra at mass servicing and how these spectra can be utilised in praxis.

  6. Conductivity and optical spectra of Pr sub 1 sub - sub x Y sub x Ba sub 2 Cu sub 3 O sub y (x=0, 0.5 and 1.0)

    CERN Document Server

    Kakinuma, K; Fueki, K

    1999-01-01

    In order to clarify the electronic structure of High-T sub c superconducting oxide, we measured the oxygen-nonstoichiometry, conductivity at temperatures, up to 12000 K, and the optical spectra for three kinds of oxides, YBa sub 2 Cu sub 3 O sub y , (Pr sub 0 sub . sub 5 Y sub 0 sub . sub 5)Ba sub 2 Cu sub 3 O sub y , and PrBa sub 2 Cu sub 3 O sub y. No difference was found in oxygen nonstoichiometry. At high temperature, we detected a conductivity minimum (sigma sub m sub i sub n) in the Log sub 1 sub 0 sigma-log sub 1 sub 0 Po sub 2 plot at constant temperature. From the slope of the Arrhenius plot for sigma sub m sub i sub n , the CT gap was 1.37, 1.32 and 1.21 eV for YBa sub 2 Cu sub 3 O sub y , (Pr sub 0 sub . sub 5 Y sub 0 sub . sub 5)Ba sub 2 Cu sub 3 O sub y , and PrBa sub 2 Cu sub 3 O sub y respectively. The energy gap (DELTA E) between the acceptor level and the top of the valence band was calculated from the slope of the Arrhenius plot for p-type conductivity. The DELTA E for the superconducting YB...

  7. Reactor Neutrino Spectra

    CERN Document Server

    Hayes, A C

    2016-01-01

    We present a review of the antineutrino spectra emitted from reactors. Knowledge of these and their associated uncertainties are crucial for neutrino oscillation studies. The spectra used to-date have been determined by either conversion of measured electron spectra to antineutrino spectra or by summing over all of the thousands of transitions that makeup the spectra using modern databases as input. The uncertainties in the subdominant corrections to beta-decay plague both methods, and we provide estimates of these uncertainties. Improving on current knowledge of the antineutrino spectra from reactors will require new experiments. Such experiments would also address the so-called reactor neutrino anomaly and the possible origin of the shoulder observed in the antineutrino spectra measured in recent high-statistics reactor neutrino experiments.

  8. Jet-Cooled Excitation Spectra of Large Benzannulated Benzyl Radicals: 9-ANTHRACENYLMETHYL (C_{15}H_{11}) and 1-PYRENYLMETHYL (C_{17}H_{11})

    Science.gov (United States)

    O'Connor, Gerard D.; Bacskay, George B.; Woodhouse, Gabrielle V. G.; Troy, Tyler P.; Nauta, Klaas; Kable, Scott H.; Schmidt, Timothy W.

    2013-06-01

    The jet-cooled D_1 ← D_0 excitation spectra of two benzannulated benzyl radicals (BBRs), 9-anthracenylmethyl (9-AnMe) and 1-pyrenylmethyl (9-PyMe), have been obtained using mass-resolved resonant two-colour two-photon ionization spectroscopy (R2C2PI). Analysis of the spectra in view of symmetry and calculated vibrational frequencies indicate significant vibronic coupling. From the spectrum of 9-AnMe we elucidate significant anharmonicity in the excited state. This anharmonic behaviour is examined computationally through both TDDFT and ab initio methods. Excited state properties of 9-AnMe and 1-PyMe are examined with reference to the existing spectra of smaller BBRs. Trends in the observed spectra of BBRs allow spectroscopic properties of larger BBRs to be predicted. These predictions suggest the D_1 ← D_0 transitions of large BBRs are unlikely to be carriers of the diffuse interstellar bands.

  9. Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: the Role of Vibrational Effects

    Science.gov (United States)

    Hodecker, Manuel; Biczysko, Malgorzata; Dreuw, Andreas; Barone, Vincenzo

    2017-01-01

    Vibrationally resolved one-photon absorption and electronic circular dichroism spectra of (R)-methyl oxirane were calculated with different electronic and vibronic models selecting, through an analysis of the convergence of the results, the best compromise between reliability and computational cost. Linear-response TD-DFT/CAM-B3LYP/SNST electronic computations in conjunction with the simple vertical gradient vibronic model were chosen and employed for systematic comparison with the available experimental data. Remarkable agreement between simulated and experimental spectra was achieved for both one photon absorption and circular dichroism concerning peak positions, relative intensities, and general spectral shapes considering the computational efficiency of the chosen theoretical approach. The significant improvement of the results with respect to smearing of vertical electronic transitions by phenomenological Gaussian functions and the possible inclusion of solvent effects by polarizable continuum models at a negligible additional cost paves the route toward the simulation and analysis of spectral shapes of complex molecular systems in their natural environment. PMID:27159495

  10. Thermal Emission and Albedo Spectra of Super Earths with Flat Transmission Spectra

    CERN Document Server

    Morley, Caroline V; Marley, Mark S; Zahnle, Kevin; Line, Michael; Kempton, Eliza; Lewis, Nikole; Cahoy, Kerri

    2015-01-01

    Planets larger than Earth and smaller than Neptune are some of the most numerous in the galaxy, but observational efforts to understand this population have proved challenging because optically thick clouds or hazes at high altitudes obscure molecular features (Kreidberg et al. 2014b). We present models of super Earths that include thick clouds and hazes and predict their transmission, thermal emission, and reflected light spectra. Very thick, lofted clouds of salts or sulfides in high metallicity (1000x solar) atmospheres create featureless transmission spectra in the near-infrared. Photochemical hazes with a range of particle sizes also create featureless transmission spectra at lower metallicities. Cloudy thermal emission spectra have muted features more like blackbodies, and hazy thermal emission spectra have emission features caused by an inversion layer at altitudes where the haze forms. Close analysis of reflected light from warm (~400-800 K) planets can distinguish cloudy spectra, which have moderate ...

  11. POLLUX : a database of synthetic stellar spectra

    CERN Document Server

    Palacios, A; Josselin, E; Martins, F; Plez, B; Belmas, M; Lebre, A

    2010-01-01

    Synthetic spectra are needed to determine fundamental stellar and wind parameters of all types of stars. They are also used for the construction of theoretical spectral libraries helpful for stellar population synthesis. Therefore, a database of theoretical spectra is required to allow rapid and quantitative comparisons to spectroscopic data. We provide such a database offering an unprecedented coverage of the entire Hertzsprung-Russell diagram. We present the POLLUX database of synthetic stellar spectra. For objects with Teff 25 000 K). Their spectra are computed with CMF_FLUX. Both high resolution (R>150 000) optical spectra in the range 3 000 to 12 000 A and spectral energy distributions extending from the UV to near--IR ranges are presented. These spectra cover the HR diagram at solar metallicity. We propose a wide variety of synthetic spectra for various types of stars in a format that is compliant with the Virtual Observatory standards. A user--friendly web interface allows an easy selection of spectra...

  12. The Jahn-Teller plus pseudo-Jahn-Teller vibronic problem in the C3 radical and its topological implications

    Science.gov (United States)

    Rocha, C. M. R.; Varandas, A. J. C.

    2016-02-01

    The combined Jahn-Teller plus pseudo-Jahn-Teller [ ( E ' + A1 ' ) ⊗ e ' ] problem is discussed for the tricarbon radical (C3) by means of ab initio calculations at the multireference configuration interaction level of theory. For the 1E' electronic state arising from a e'2 valence configuration, three additional symmetry-equivalent C2v seams are found to lie in close proximity to the D3h symmetry-required seam over the entire range of the breathing coordinate here considered. As the perimeter of the molecule increases, the C2v disjoint seams approach the D3h one almost linearly and ultimately coalesce with it at Q1 = 5.005 a0, thence forming an intersection node or confluence. By further increasing the size of the molecular triangle, the C2v seams get rotated by ±π in the g-h plane. A three-state vibronic Hamiltonian is also proposed to model locally the title system and shown to accurately mimic the calculated data over the region close to the minimum energy crossing point. No net geometric phase effect is observed when the associated electronic wave functions are adiabatically transported along closed paths encircling the four singularity points. For all paths enclosing the intersection node, the sign reversal criterion is shown to be not fulfilled, even for infinitesimal loops. The results so obtained are expected to be valid for other ring systems experiencing similar topological attributes.

  13. Vibronic Coupling in the Ground State of Vinylidene ˜{X} ^1A_1 H_2CC

    Science.gov (United States)

    Gibson, Stephen T.; Laws, Benjamin A.; Guo, Hua; Neumark, Daniel; Lineberger, Carl; Field, Robert W.

    2017-06-01

    The nature of the isomeration process that turns vinylidene H_2CC to acetylene HCCH, requiring a 1,2-hydrogen atom shift across the molecule, is a long standing puzzle that has its origin in a 1989 photoelectron measurement of vinylidide (H_2CC^-). In recent years the photoelectron spectrum of vinylidide has been revisited, using improved experimental techniques, including velocity-map imaging for the detection of photoelectrons, low-temperature near-threshold methods (cryo-SEVI), and sophisticated ab inito calculations. The simple normal-mode structure, 1064 nm velocity-map image illustrated, is proving a challenge to decipher. However, the dramatic change in the photoelectron angular distribution of the inner-ring structure is characteristic of vibronic coupling. The lowest electronic state with the correct symmetry, ˜{B} ^{1}B_2, is 4eV higher in energy. K. M. Ervin et al. J. Chem. Phys. 91 5974 (1991) J. A. De Vine et al. J. Am. Chem. Soc. 138 16417 (2016) L. Guo et al. J. Phys. Chem. 119 8488 (2015) A. Weaver et al. J. Chem. Phys. 94 1740 (1991) Research supported by the Australian Research Council Discovery Project Grant DP160102585.

  14. The Production of Polycyclic Aromatic Hydrocarbon Anions in Inert Gas Matrices Doped with Alkali Metals. Electronic Absorption Spectra of the Pentacene Anion (C22H14(-))

    Science.gov (United States)

    Halasinski, Thomas M.; Hudgins, Douglas M.; Salama, Farid; Allamandola, Louis J.; Mead, Susan (Technical Monitor)

    1999-01-01

    The absorption spectra of pentacene (C22H14) and its radical cation (C22H14(+)) and anion (C22H14(-)) isolated in inert-gas matrices of Ne, Ar, and Kr are reported from the ultraviolet to the near-infrared. The associated vibronic band systems and their spectroscopic assignments are discussed together with the physical and chemical conditions governing ion (and counterion) production in the solid matrix. In particular, the formation of isolated pentacene anions is found to be optimized in matrices doped with alkali metal (Na and K).

  15. The Infrared Absorption Band and Vibronic Structure of the Nitrogen-Vacancy Center in Diamond

    CERN Document Server

    Kehayias, P; English, D; Fischer, R; Jarmola, A; Jensen, K; Leefer, N; Hemmer, P; Manson, N B; Budker, D

    2013-01-01

    The negatively charged nitrogen-vacancy (NV$^-$) color center in diamond has generated much interest for use in quantum technology. Despite the progress made in developing their applications, several questions about the basic properties of NV$^-$ centers remain unresolved. In particular, knowledge of the phonon modes of the $^1A_1$ electronic state is key for understanding the optical pumping process. Using pump-probe spectroscopy, we measured the phonon sideband of the ${^1}E\\rightarrow{^1}A_1$ electronic transition in the NV$^-$ center. From this we calculated the ${^1}E\\rightarrow{^1}A_1$ one-phonon absorption spectrum and found it to differ from that of the ${^3}E\\rightarrow{^3}A_2$ transition.

  16. Multivariate analysis of endometrial tissue fluorescence spectra

    Science.gov (United States)

    Vaitkuviene, Aurelija; Auksorius, E.; Fuchs, D.; Gavriushin, V.

    2002-10-01

    Background and Objective: The detailed multivariate analysis of endometrial tissue fluorescence spectra was done. Spectra underlying features and classification algorithm were analyzed. An effort has been made to determine the importance of neopterin component in endometrial premalignization. Study Design/Materials and Methods: Biomedical tissue fluorescence was measured by excitation with the Nd YAG laser third harmonic. Multivariate analysis techniques were used to analyze fluorescence spectra. Biomedical optics group at Vilnius University analyzed the neopterin substance supplied by the Institute of Medical Chemistry and Biochemistry of Innsbruck University. Results: Seven statistically significant spectral compounds were found. The classification algorithm classifying samples to histopathological categories was developed and resulted in sensitivity of 80% and specificity 93% for malignant vs. hyperplastic and normal. Conclusions: Fluorescence spectra could be classified with high accuracy. Spectral variation underlying features can be extracted. Neopterin component might play an important role in endometrial hyperplasia development.

  17. Application of Lie algebraic method to the calculation of rotational spectra for linear triatomic molecules

    Institute of Scientific and Technical Information of China (English)

    MENG; Qingtian

    2001-01-01

    [1]Iachello, F, Levine, R. D., Algebraic approach to molecular rotation-vibration spectra, I. Diatomic molecules, J, Chem.Phys.. 1982, 77: 3046.[2]Iachello. F.. Oss, S., Overtone frequencies and intensities of bent XY2 molecules in the vibron model, J. Mol. Spectrosc.,1990,142: 85.[3]Van Roosmalen, O. S., Iachello, F., Levine, R. D. et al., Algebraic approach to molecular rotation-vibration spectra, II. Triatomic molecules, J. Chem. Phys., 1983, 79: 2515.[4]Iachello, F., Levine, R. D., Algebraic approach to molecular rotation-vibration spectra, Int. J. Quantum Chem., 1983, 23:1679.[5]Cooper, I. L., Levine, R. D., Computed overtone spectra of linear triatomic molecules by dynamical symmetry, J. Mol. Spectrosc., 1991, 148: 391.[6]Iachello. F., Manini. N., Oss, S., Quasi-linear four-atomic molecules in the vibron model, J. Mol. Spectrosc., 1992, 156:190.[7]Wiesenfeld, L.. The vibron model for methane: stretch-bend interactions, J. Mol. Spectrosc., 1997, 184: 277.[8]Zheng, Y.. Ding, S., Vibrational spectra of HCN and OCS from second-order expansion of the U1(4) U2(4) algebra,Phys. Lett. A. 1999. 256: 197.[9]Zheng, Y.. Ding. S., Algebraic method for determining the potential energy surface for nonlinear triatomic molecules, Chem. Phys., 1999, 247: 225.[10]Zheng, Y.. Ding, S.. Algebraic description of stretching and bending vibrational spectra of H2O and H2S, J. Mol. Spectrosc.,2000. 201: 109.[11]Meng. Q., Zheng, Y., Ding, S., Lie algebraic approach to Fermi resonance levels of CS2 and CO2, Int. J. Quantum Chem.,2001, 81: 154.[12]Ding, S., Zheng, Y., Lie algebraic approach to potential energy surface for symmetric triatomic molecules, J. Chem. Phys.,1999. 111: 4466.[13]Zheng. Y., Ding, S., Algebraic approach to the potential energy surface for the electronic ground state of ozone, Chem.Phys.. 2000. 255: 217.[14]Zheng. Y., Ding, S., Theoretical study of nonlinear triatomic molecular potential energy surfaces: Lie

  18. Action spectra again?

    Science.gov (United States)

    Coohill, T P

    1991-11-01

    Action spectroscopy has a long history and is of central importance to photobiological studies. Action spectra were among the first assays to point to chlorophyll as the molecule most responsible for plant growth and to DNA as the genetic material. It is useful to construct action spectra early in the investigation of new areas of photobiological research in an attempt to determine the wavelength limits of the radiation region causing the studied response. But due to the severe absorption of ultraviolet (UV) radiation by biological samples, UV action spectra were first limited to small cells (bacteria and fungi). Advances in techniques (e.g. single cell culture) and analysis allowed accurate action spectra to be reported even for mammalian cells. But precise analytical action spectra are often difficult to obtain when large, pigmented, or groups of cells are investigated. Here some action spectra are limited in interpretation and merely supply a wavelength vs effect curve. When polychromatic sources are employed, the interpretation of action spectra is even more complex and formidable. But such polychromatic action spectra can be more directly related to ambient responses. Since precise action spectra usually require the completion of a relatively large number of careful experiments using somewhat sophisticated equipment over a range of at least six wavelengths, they are often not pursued. But they remain central to the elucidation of the effect being studied. The worldwide community has agreed that stratospheric ozone is depleting, with the possibility of a consequent rise in the amount of UV-B (290-320 nm) reaching the earth's surface. It is therefore essential that new action spectra be completed for UV-B effects on a large variety of responses of human, animal, and aquatic plant systems. Combining these action spectra with the known amounts of UV-B reaching the biosphere can give rise to solar UV effectiveness spectra that, in turn, can give rise to estimates

  19. Deconvolution of the luminescence and magnetic circularly polarized luminescence spectra of the lowest excited states of Ru(bpy)2 + 3

    Science.gov (United States)

    Krausz, Elmars; Moran, Grainne

    1989-01-01

    The luminescence and magnetic circular polarized luminescence (MCPL) spectra of Ru(bpy)2+3 in poly-(vinyl-alcohol) solid solutions are analyzed in terms of a three level model of the lowest excited states. The individual luminescence and MCPL profiles of the three states are obtained, for the first time, by careful deconvolution of the temperature dependent spectra. The temperature dependence of the MCPL spectra in the 1.5-60 K range can be quite accurately accounted for by the superposition of strong (temperature independent) B terms from each of the states of relative magnitudes ≈4:1:-0.1. A comparison of the very different luminescence and MCPL spectral profiles of the transitions arising from the three individual states provides insights into the unusual and apparently vibronically induced processes dominant in Ru(bpy)2+3 luminescence for all three electronic states.

  20. Title: Near-UV behaviour of observed TNO reflectance spectra

    Science.gov (United States)

    Seccull, Tom; Fraser, Wesley Cristopher; Izawa, Matthew; Brown, Michael E.

    2016-10-01

    Observed spectra provide the best diagnostics of the surface compositions of Trans-Neptunian Objects (TNOs). We have observed the spectra of 7 TNOs, from across almost the full range of dynamical classes, using the VLT's X-Shooter spectrograph. Compared to the 5 targets in our sample which exhibit linear spectra in the UV-optical range, two of of our targets show highly unusual spectral behaviour, whereby their reflectance decreases sharply at wavelengths below ~440nm. Those same objects exhibit typically unremarkable spectra in the optical and near-IR spectral regions. In these regions where available, our observed spectra of the targets are in agreement with spectra or photometry available in the literature. Using a different solar analogue to produce our reflectance spectra does not remove the UV decrease exhibited by the two targets. Further, it appears that neither reducing the spectra with different pipelines, nor using drastically different parameters in those pipelines changes this general behaviour. Based on laboratory spectra of complex hydrocarbons it is plausible that the near-UV behaviour is the result of a surface coating of organic substances on the TNOs which exhibit it. The spectra of organics are also consistent in having a general red slope similar to that observed in the spectra of many TNOs. While laboratory spectra of some silicate substances also show a decrease in reflectance in the near-UV spectral region that is in principle consistent with our observations, those silicates do not exhibit a red slope consistent with our optical spectra. Hence, the hypothesis that silicates are present seems less likely than the hypothesis that this UV decrease is due to the presence of organics on the surfaces of these objects.

  1. Raman Spectra of Glasses

    Science.gov (United States)

    1986-11-30

    17), Raman spectra, plus a , . theoretical treatment of the data, f complex fluorozirconate 14 I anions in ZBLAN glasses and melts (16), and...based ZBLAN glasses ) 17. ICORS (International Conference on Raman Spectroscopy) Proceedings, London, England. Conferencf 5-9 Sep 88. (Molten silica...RESEARCH FINAL REPORT DTIC CONTRACT N00014-81-K-0501 &JELECTE 1 MAY 81 -- 30 NOV 86 EJJAN041989 V "RAMAN SPECTRA OF GLASSES " 0 During the five years of the

  2. Algorithms for classification of astronomical object spectra

    Science.gov (United States)

    Wasiewicz, P.; Szuppe, J.; Hryniewicz, K.

    2015-09-01

    Obtaining interesting celestial objects from tens of thousands or even millions of recorded optical-ultraviolet spectra depends not only on the data quality but also on the accuracy of spectra decomposition. Additionally rapidly growing data volumes demands higher computing power and/or more efficient algorithms implementations. In this paper we speed up the process of substracting iron transitions and fitting Gaussian functions to emission peaks utilising C++ and OpenCL methods together with the NOSQL database. In this paper we implemented typical astronomical methods of detecting peaks in comparison to our previous hybrid methods implemented with CUDA.

  3. Ro-vibronic transition intensities for triatomic molecules from the exact kinetic energy operator; electronic spectrum for the C̃ (1)B2 ← X̃ (1)A1 transition in SO2.

    Science.gov (United States)

    Zak, Emil J; Tennyson, Jonathan

    2017-09-07

    A procedure for calculating ro-vibronic transition intensities for triatomic molecules within the Born-Oppenheimer approximation is reported. Ro-vibrational energy levels and wavefunctions are obtained with the DVR3D suite, which solves the nuclear motion problem with an exact kinetic energy operator. Absolute transition intensities are calculated both with the Franck-Condon approximation and with a full transition dipole moment surface. The theoretical scheme is tested on C̃ (1)B2 ← X̃ (1)A1 ro-vibronic transitions of SO2. Ab initio potential energy and dipole moment surfaces are generated for this purpose. The calculated ro-vibronic transition intensities and cross sections are compared with the available experimental and theoretical data.

  4. Near-resonance scattering of the para-H2 vibrons in (ortho-H2)x(para-H2)1-x mixed crystals

    Science.gov (United States)

    de Kinder, J.; Bouwen, A.; Schoemaker, D.; Boukahil, A.; Huber, D. L.

    1994-05-01

    The p-H2 vibrons hae been studied by high-resolution Raman scattering in mixed crystals of (o-H2)x(p-H2)1-x, (HD)x(p-H2)1-x, and (o-D2)0.069(p-H2)0.931. For increasing o-H2 concentration, the line shape broadens and becomes asymmetric with a tail towards higher frequencies. This effect is less pronounced in the HD- and the o-D2-doped crystals, where the energy difference between the p-H2 vibron and the stretching vibration of the impurity is much larger. Isolated impurities still have a symmetrical line shape, showing that the asymmetry is not due to inhomogeneities. Calculated line shapes by the coherent-potential-approximation technique are in very good qualitative agreement with the experimental results. The theory also accounts for previously published experimental data on the variations of the relative positions and intensities of the ortho and para peaks in (o-H2)x(p-H2)1-x.

  5. Synthetic spectra: a tool for correlation spectroscopy.

    Science.gov (United States)

    Sinclair, M B; Butler, M A; Ricco, A J; Senturia, S D

    1997-05-20

    We show that computer-generated diffractive optical elements can be used to synthesize the infrared spectra of important compounds, and we describe a modified phase-retrieval algorithm useful for the design of elements of this type. In particular, we present the results of calculations of diffractive elements that are capable of synthesizing portions of the infrared spectra of gaseous hydrogen fluoride (HF) and trichloroethylene (TCE). Further, we propose a new type of correlation spectrometer that uses these diffractive elements rather than reference cells for the production of reference spectra. Storage of a large number of diffractive elements, each producing a synthetic spectrum corresponding to a different target compound, in compact-disk-like format will allow a spectrometer of this type to rapidly determine the composition of unknown samples. Other advantages of the proposed correlation spectrometer are also discussed.

  6. Impact of environmentally induced fluctuations on quantum mechanically mixed electronic and vibrational pigment states in photosynthetic energy transfer and 2D electronic spectra

    Energy Technology Data Exchange (ETDEWEB)

    Fujihashi, Yuta; Ishizaki, Akihito, E-mail: ishizaki@ims.ac.jp [Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki 444-8585 (Japan); Fleming, Graham R. [Department of Chemistry, University of California, Berkeley and Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2015-06-07

    Recently, nuclear vibrational contribution signatures in two-dimensional (2D) electronic spectroscopy have attracted considerable interest, in particular as regards interpretation of the oscillatory transients observed in light-harvesting complexes. These transients have dephasing times that persist for much longer than theoretically predicted electronic coherence lifetime. As a plausible explanation for this long-lived spectral beating in 2D electronic spectra, quantum-mechanically mixed electronic and vibrational states (vibronic excitons) were proposed by Christensson et al. [J. Phys. Chem. B 116, 7449 (2012)] and have since been explored. In this work, we address a dimer which produces little beating of electronic origin in the absence of vibronic contributions, and examine the impact of protein-induced fluctuations upon electronic-vibrational quantum mixtures by calculating the electronic energy transfer dynamics and 2D electronic spectra in a numerically accurate manner. It is found that, at cryogenic temperatures, the electronic-vibrational quantum mixtures are rather robust, even under the influence of the fluctuations and despite the small Huang-Rhys factors of the Franck-Condon active vibrational modes. This results in long-lasting beating behavior of vibrational origin in the 2D electronic spectra. At physiological temperatures, however, the fluctuations eradicate the mixing, and hence, the beating in the 2D spectra disappears. Further, it is demonstrated that such electronic-vibrational quantum mixtures do not necessarily play a significant role in electronic energy transfer dynamics, despite contributing to the enhancement of long-lived quantum beating in 2D electronic spectra, contrary to speculations in recent publications.

  7. Impact of environmentally induced fluctuations on quantum mechanically mixed electronic and vibrational pigment states in photosynthetic energy transfer and 2D electronic spectra.

    Science.gov (United States)

    Fujihashi, Yuta; Fleming, Graham R; Ishizaki, Akihito

    2015-06-07

    Recently, nuclear vibrational contribution signatures in two-dimensional (2D) electronic spectroscopy have attracted considerable interest, in particular as regards interpretation of the oscillatory transients observed in light-harvesting complexes. These transients have dephasing times that persist for much longer than theoretically predicted electronic coherence lifetime. As a plausible explanation for this long-lived spectral beating in 2D electronic spectra, quantum-mechanically mixed electronic and vibrational states (vibronic excitons) were proposed by Christensson et al. [J. Phys. Chem. B 116, 7449 (2012)] and have since been explored. In this work, we address a dimer which produces little beating of electronic origin in the absence of vibronic contributions, and examine the impact of protein-induced fluctuations upon electronic-vibrational quantum mixtures by calculating the electronic energy transfer dynamics and 2D electronic spectra in a numerically accurate manner. It is found that, at cryogenic temperatures, the electronic-vibrational quantum mixtures are rather robust, even under the influence of the fluctuations and despite the small Huang-Rhys factors of the Franck-Condon active vibrational modes. This results in long-lasting beating behavior of vibrational origin in the 2D electronic spectra. At physiological temperatures, however, the fluctuations eradicate the mixing, and hence, the beating in the 2D spectra disappears. Further, it is demonstrated that such electronic-vibrational quantum mixtures do not necessarily play a significant role in electronic energy transfer dynamics, despite contributing to the enhancement of long-lived quantum beating in 2D electronic spectra, contrary to speculations in recent publications.

  8. Spectra and strains

    CERN Document Server

    Golyshev, V

    2008-01-01

    This is a blend of two informal reports on the activities of the seminar on Galois representations and mirror symmetry given at the Conference on classification problems and mirror duality at the Steklov Institute, in March 2006, and at the Seminar on Algebra, Geometry and Physics at MPI, in November 2007. We assess where we are on the issue of the spectra of Fano varieties, and state problems. We introduce higher dimensional irreducible analogues of dessins, the low ramified sheaves, and hypothesize that Fano spectra relate to their geometric conductors. We give a recipe to a physicist.

  9. Helium induced fine structure in the electronic spectra of anthracene derivatives doped into superfluid helium nanodroplets

    Energy Technology Data Exchange (ETDEWEB)

    Pentlehner, D.; Slenczka, A., E-mail: alkwin.slenczka@chemie.uni-regensburg.de [Institut für Physikalische und Theoretische Chemie, Universität Regensburg, 93040 Regensburg (Germany)

    2015-01-07

    Electronic spectra of organic molecules doped into superfluid helium nanodroplets show characteristic features induced by the helium environment. Besides a solvent induced shift of the electronic transition frequency, in many cases, a spectral fine structure can be resolved for electronic and vibronic transitions which goes beyond the expected feature of a zero phonon line accompanied by a phonon wing as known from matrix isolation spectroscopy. The spectral shape of the zero phonon line and the helium induced phonon wing depends strongly on the dopant species. Phonon wings, for example, are reported ranging from single or multiple sharp transitions to broad (Δν > 100 cm{sup −1}) diffuse signals. Despite the large number of example spectra in the literature, a quantitative understanding of the helium induced fine structure of the zero phonon line and the phonon wing is missing. Our approach is a systematic investigation of related molecular compounds, which may help to shed light on this key feature of microsolvation in superfluid helium droplets. This paper is part of a comparative study of the helium induced fine structure observed in electronic spectra of anthracene derivatives with particular emphasis on a spectrally sharp multiplet splitting at the electronic origin. In addition to previously discussed species, 9-cyanoanthracene and 9-chloroanthracene will be presented in this study for the first time.

  10. Room-Temperature Coherent Optical Phonon in 2D Electronic Spectra of CH3NH3PbI3 Perovskite as a Possible Cooling Bottleneck

    Energy Technology Data Exchange (ETDEWEB)

    Monahan, Daniele M. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States); Guo, Liang [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States); Lin, Jia [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States); Dou, Letian [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States); Yang, Peidong [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States); Fleming, Graham R. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States)

    2017-06-29

    A hot phonon bottleneck may be responsible for slow hot carrier cooling in methylammonium lead iodide hybrid perovskite, creating the potential for more efficient hot carrier photovoltaics. In room-temperature 2D electronic spectra near the band edge, we observe in this paper amplitude oscillations due to a remarkably long lived 0.9 THz coherent phonon population at room temperature. This phonon (or set of phonons) is assigned to angular distortions of the Pb–I lattice, not coupled to cation rotations. The strong coupling between the electronic transition and the 0.9 THz mode(s), together with relative isolation from other phonon modes, makes it likely to cause a phonon bottleneck. Finally, the pump frequency resolution of the 2D spectra also enables independent observation of photoinduced absorptions and bleaches independently and confirms that features due to band gap renormalization are longer-lived than in transient absorption spectra.

  11. Atomic Spectra Database (ASD)

    Science.gov (United States)

    SRD 78 NIST Atomic Spectra Database (ASD) (Web, free access)   This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.

  12. Relativistic Spectra of Hot Black-Hole Winds

    CERN Document Server

    Sumitomo, Naoko; Fukue, Jun; Watarai, Kenya

    2009-01-01

    We examine hybrid thermal-nonthermal synchrotron spectra from a spherically symmetric, optically-thin wind, taking into account the relativistic effect. In the relativistic flow from the central object, due to the relativistic beaming effect, the observed spectra often shift towards high frequency and high intensity directions. In the optically thin outflows, however, we find that the intensity of the observed spectra decreases compared with that of the emitted ones, although the peak frequency shifts towards the high frequency direction. This is because in the optically thin outflows we can see the far side flows that go away from the observer. We thus carefully consider optically thin relativistic flows around a black hole such as Sgr A$^*$.

  13. An analysis of the methyl rotation dynamics in the S0 (X̃ 1A1) and T1 (ã 3A2) states of thioacetone, (CH3)2 CS and (CD 3)2 CS from pyrolysis jet spectra

    OpenAIRE

    Moule, D. C.; Smeyers, Y. G.; Senent, María Luisa; Clouthier, D. J.; Karolczak, J.; Judge, R. H.

    1991-01-01

    Jet-cooled, laser-induced phosphorescence excitation spectra (LIP) of thioacetone (CH3)2CS/(CD3)2 CS have been recorded over the region 16 800-18 500 cm-1 using the pyrolysis jet spectroscopic technique. The responsible electronic transition, T 1 ←-S0, ã 3 A ″ ← X̃ 1A1, results from an n → π* electron promotion and gives rise to a pattern of vibronic bands that were attributed to activity of the methyl torsion and the sulphur out-of-plane wagging modes. The intensities of the torsional and wa...

  14. Synthetic infrared spectra.

    Science.gov (United States)

    Sinclair, M B; Butler, M A; Kravitz, S H; Zubrzycki, W J; Ricco, A J

    1997-07-01

    We have designed, microfabricated, and characterized a diffractive optical element that reproduces the infrared spectrum of HF from 3600 to 4300 cm(-1) . The reflection-mode diffractive optic consists of 4096 lines, each 4.5mum wide, at 16 discrete depths relative to the substrate from 0 to 1.2 mum and was fabricated upon a silicon wafer by anisotropic reactive ion-beam etching in a four-mask-level process. We envisage the use of diffractive optical elements of this type as the basis for a new class of miniaturized, remote chemical sensor systems based on correlation spectroscopy.

  15. Long-distance inter-hydrogen bond coupling effects in the polarized IR spectra of succinic acid crystals

    Science.gov (United States)

    Flakus, Henryk T.; Hachuła, Barbara; Hołaj-Krzak, Jakub T.

    2015-05-01

    The spectral properties of four different crystalline succinic acid (HOOC-(CH2)2-COOH) (SAC) isotopomer systems, h6, d2, d4 and d6, were examined by means of the IR spectroscopy in polarized light aided by numerical simulations of the νO-H and νO-D band contour shapes on utilizing the "strong-coupling" model. The abnormal IR spectral properties of SAC crystals in relation to the corresponding properties of glutaric, pimelic and adipic acid crystals were ascribed to the hyperconjugation electronic effects in the acid associated molecules. A vibronic coupling mechanism involving the proton stretching vibrations in the (COOH)2 cycles and the electronic motions in the molecular skeletons, the isotopic "H/D self-organization" mechanisms and a long-distance vibrational exciton coupling between the adjacent (COOH)2 cycles in the molecular chains are mainly responsible for the generation of the temperature effects in the crystalline IR spectra.

  16. Optical Coherence and Quantum Optics

    CERN Document Server

    Mandel, Leonard

    1995-01-01

    This book presents a systematic account of optical coherence theory within the framework of classical optics, as applied to such topics as radiation from sources of different states of coherence, foundations of radiometry, effects of source coherence on the spectra of radiated fields, coherence theory of laser modes, and scattering of partially coherent light by random media. The book starts with a full mathematical introduction to the subject area and each chapter concludes with a set of exercises. The authors are renowned scientists and have made substantial contributions to many of the topi

  17. Direct recovery of fluctuation spectra from tomographic shear spectra

    Science.gov (United States)

    Mezzetti, Marino; Bonometto, Silvio A.; Casarini, Luciano; Murante, Giuseppe

    2012-06-01

    Forthcoming experiments will enable us to determine high precision tomographic shear spectra. Matter density fluctuation spectra, at various z, should then be recovered from them, in order to constrain the model and determine the DE state equation. Available analytical expressions, however, do the opposite, enabling us to derive shear spectra from fluctuation spectra. Here we find the inverse expression, yielding density fluctuation spectra from observational tomographic shear spectra. The procedure involves SVD techniques for matrix inversion. We show in detail how the approach works and provide a few examples.

  18. Crystal structure and optical spectra of LiLa{sub 9}(SiO{sub 4}){sub 6}O{sub 2} crystals activated with Er{sup 3+}

    Energy Technology Data Exchange (ETDEWEB)

    Bettinelli, Marco [Dipartimento Scientifico e Tecnologico, University of Verona and INSTM, UdR Verona, Ca Vignal, Strada Le Grazie 15, 37134 Verona (Italy)], E-mail: marco.bettinelli@univr.it; Speghini, Adolfo [Dipartimento di Scienze, Tecnologie e Mercati della Vite e de Vino, University of Verona and INSTM, Villa Lebrecht, San Floriano, 37029 Verona (Italy); Falcomer, Daniele [Dipartimento Scientifico e Tecnologico, University of Verona and INSTM, UdR Verona, Ca Vignal, Strada Le Grazie 15, 37134 Verona (Italy); Cavalli, Enrico; Calestani, Gianluca [Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Universita di Parma, Viale G. P. Usberti 17/a, 43100 Parma (Italy); Quintanilla, Marta; Cantelar, Eugenio; Cusso, Fernando [Departamento de Fisica de los Materiales, Facultad de Ciencias, Universidad Autonoma de Madrid, Madrid 28049 (Spain)

    2008-05-15

    LiLa{sub 9}(SiO{sub 4}){sub 6}O{sub 2} (LLS) crystals activated with Er{sup 3+} have been grown by the flux growth method. Their apatite structure has been characterized by single-crystal X-ray diffraction. The absorption and emission spectra have been measured in the visible and NIR regions. They are affected by a significant inhomogeneous broadening making these crystals interesting active media for tunable solid-state laser operation.

  19. Low-temperature spectra of the analogues of 10-hydroxybenzo[h]quinoline as an indication of barrierless ESIPT.

    Science.gov (United States)

    Deperasińska, Irena; Gryko, Daniel T; Karpiuk, Elena; Kozankiewicz, Bolesław; Makarewicz, Artur; Piechowska, Joanna

    2012-12-13

    The absorption and fluorescence spectra of two analogues of 10-hydroxybenzo[h]quinoline (10-HBQ), namely, 1-hydroxy-7-methylbenzo[c]acridine (HMBA) and 4-hydroxybenzo[c]phenanthridine (HBPA), were studied in n-alkane matrices at 5 K. Considerable energy separation between the onsets of the spectra and broadening of the bands was an indication that intramolecular proton transfer (ESIPT) takes place at such a low temperature. DFT and ab initio methods were used to calculate the electronic transition energies and oscillator strengths and the vibronic structure of the electronic spectra. Shortcomings in our knowledge of the shape of the potential energy surface for ESIPT systems are highlighted in the context of the discussion of the shape of the electronic spectra. The π-expansion of the 10-HBQ chromophore achieved by adding a benzene moiety at various positions adjacent to the pyridine ring led to compounds possessing diverse photophysical properties, ranging from the non-ESIPT strongly fluorescent molecule of 10-hydroxy-1-azaperylene to weakly emitting (or nonemitting) molecules, where ESIPT occurs very efficiently.

  20. Optical and physical properties of stratospheric aerosols from balloon measurements in the visible and near-infrared domains. 1. Analysis of aerosol extinction spectra from the AMON and SALOMON balloonborne spectrometers.

    Science.gov (United States)

    Berthet, Gwenaël; Renard, Jean-Baptiste; Brogniez, Colette; Robert, Claude; Chartier, Michel; Pirre, Michel

    2002-12-20

    Aerosol extinction coefficients have been derived in the 375-700-nm spectral domain from measurement in the stratosphere since 1992, at night, at mid- and high latitudes from 15 to 40 km, by two balloonborne spectrometers, Absorption par les Minoritaires Ozone et NO(chi) (AMON) and Spectroscopie d'Absorption Lunaire pour l'Observation des Minoritaires Ozone et NO(chi) (SALOMON). Log-normal size distributions associated with the Mie-computed extinction spectra that best fit the measurements permit calculation of integrated properties of the distributions. Although measured extinction spectra that correspond to background aerosols can be reproduced by the Mie scattering model by use of monomodal log-normal size distributions, each flight reveals some large discrepancies between measurement and theory at several altitudes. The agreement between measured and Mie-calculated extinction spectra is significantly improved by use of bimodal log-normal distributions. Nevertheless, neither monomodal nor bimodal distributions permit correct reproduction of some of the measured extinction shapes, especially for the 26 February 1997 AMON flight, which exhibited spectral behavior attributed to particles from a polar stratospheric cloud event.