WorldWideScience

Sample records for absorption spectra

  1. Absorption Spectra of Astaxanthin Aggregates

    Olsina, Jan; Durchan, Milan; Minofar, Babak; Polivka, Tomas; Mancal, Tomas

    2012-01-01

    Carotenoids in hydrated polar solvents form aggregates characterized by dramatic changes in their absorption spectra with respect to monomers. Here we analyze absorption spectra of aggregates of the carotenoid astaxanthin in hydrated dimethylsulfoxide. Depending on water content, two types of aggregates were produced: H-aggregates with absorption maximum around 390 nm, and J-aggregates with red-shifted absorption band peaking at wavelengths >550 nm. The large shifts with respect to absorption...

  2. Absorption Spectra of Astaxanthin Aggregates

    Olsina, Jan; Minofar, Babak; Polivka, Tomas; Mancal, Tomas

    2012-01-01

    Carotenoids in hydrated polar solvents form aggregates characterized by dramatic changes in their absorption spectra with respect to monomers. Here we analyze absorption spectra of aggregates of the carotenoid astaxanthin in hydrated dimethylsulfoxide. Depending on water content, two types of aggregates were produced: H-aggregates with absorption maximum around 390 nm, and J-aggregates with red-shifted absorption band peaking at wavelengths >550 nm. The large shifts with respect to absorption maximum of monomeric astaxanthin (470-495 nm depending on solvent) are caused by excitonic interaction between aggregated molecules. We applied molecular dynamics simulations to elucidate structure of astaxanthin dimer in water, and the resulting structure was used as a basis for calculations of absorption spectra. Absorption spectra of astaxanthin aggregates in hydrated dimethylsulfoxide were calculated using molecular exciton model with the resonance interaction energy between astaxanthin monomers constrained by semi-e...

  3. Optical absorption spectra of Ag-11 isomers

    Martinez, Jose Ignacio; Fernandez, E. M.

    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...

  4. Creating semiconductor metafilms with designer absorption spectra

    Kim, Soo Jin; Fan, Pengyu; Kang, Ju-Hyung; Brongersma, Mark L.

    2015-07-01

    The optical properties of semiconductors are typically considered intrinsic and fixed. Here we leverage the rapid developments in the field of optical metamaterials to create ultrathin semiconductor metafilms with designer absorption spectra. We show how such metafilms can be constructed by placing one or more types of high-index semiconductor antennas into a dense array with subwavelength spacings. It is argued that the large absorption cross-section of semiconductor antennas and their weak near-field coupling open a unique opportunity to create strongly absorbing metafilms whose spectral absorption properties directly reflect those of the individual antennas. Using experiments and simulations, we demonstrate that near-unity absorption at one or more target wavelengths of interest can be achieved in a sub-50-nm-thick metafilm using judiciously sized and spaced Ge nanobeams. The ability to create semiconductor metafilms with custom absorption spectra opens up new design strategies for planar optoelectronic devices and solar cells.

  5. Determination of phytoplankton composition using absorption spectra

    Martínez Guijarro, Mª Remedios; Romero Gil, Inmaculada; Paches Giner, Maria Aguas Vivas; González del Rio Rams, Julio; Martí Insa, Carmen Mª; GIL SEGUÍ, GERMA; Ferrer, Alberto; FERRER, J.

    2009-01-01

    Characterisation of phytoplankton communities in aquatic ecosystems is a costly task in terms of time, material and human resources. The general objective of this paper is not to replace microscopic counts but to complement them, by fine-tuning a technique using absorption spectra measurements that reduces the above-mentioned costs. Therefore, the objective proposed in this paper is to assess the possibility of achieving a qualitative determination of phytoplankton communities by ...

  6. Absorption Features in Soil Spectra Assessment.

    Vašát, Radim; Kodešová, Radka; Borůvka, Luboš; Jakšík, Ondřej; Klement, Aleš; Drábek, Ondřej

    2015-12-01

    From a wide range of techniques appropriate to relate spectra measurements with soil properties, partial least squares (PLS) regression and support vector machines (SVM) are most commonly used. This is due to their predictive power and the availability of software tools. Both represent exclusively statistically based approaches and, as such, benefit from multiple responses of soil material in the spectrum. However, physical-based approaches that focus only on a single spectral feature, such as simple linear regression using selected continuum-removed spectra values as a predictor variable, often provide accurate estimates. Furthermore, if this approach extends to multiple cases by taking into account three basic absorption feature parameters (area, width, and depth) of all occurring features as predictors and subjecting them to best subset selection, one can achieve even higher prediction accuracy compared with PLS regression. Here, we attempt to further extend this approach by adding two additional absorption feature parameters (left and right side area), as they can be important diagnostic markers, too. As a result, we achieved higher prediction accuracy compared with PLS regression and SVM for exchangeable soil pH, slightly higher or comparable for dithionite-citrate and ammonium oxalate extractable Fe and Mn forms, but slightly worse for oxidizable carbon content. Therefore, we suggest incorporating the multiple linear regression approach based on absorption feature parameters into existing working practices. PMID:26555184

  7. Electronic Absorption Spectra of Some Triazolopyrimidine Derivatives

    The electronic absorption spectra of triazolo pyrimidine and some of its derivatives were measured in polar as well as nonpolar solvents. Assignment of the observed transitions is facilitated via molecular orbital calculations. Charge density distributions, dipole moments, and the extent of delocalization of the MOS were used to interpret the observed solvent effects. The observed transitions are assigned as charge transfer (CT), localized, and delocalized according to the contribution of the various configurations in the CI-states. The correspondence between the calculated and experimental transition energies is satisfactory.

  8. Determination of phytoplankton composition using absorption spectra.

    Martínez-Guijarro, R; Romero, I; Pachés, M; Del Río, J G; Martí, C M; Gil, G; Ferrer-Riquelme, A; Ferrer, J

    2009-05-15

    Characterisation of phytoplankton communities in aquatic ecosystems is a costly task in terms of time, material and human resources. The general objective of this paper is not to replace microscopic counts but to complement them, by fine-tuning a technique using absorption spectra measurements that reduces the above-mentioned costs. Therefore, the objective proposed in this paper is to assess the possibility of achieving a qualitative determination of phytoplankton communities by classes, and also a quantitative estimation of the number of phytoplankton cells within each of these classes, using spectrophotometric determination. Samples were taken in three areas of the Spanish Mediterranean coast. These areas correspond to estuary systems that are influenced by both continental waters and Mediterranean Sea waters. 139 Samples were taken in 7-8 stations per area, at different depths in each station. In each sample, the absorption spectrum and the phytoplankton classes (Bacyllariophyceae (diatoms), Cryptophyceae, Clorophyceae, Chrysophyceae, Prasynophyceae, Prymnesophyceae, Euglenophyceae, Cyanophyceae, Dynophyceae and the Synechococcus sp.) were determined. Data were analysed by means of the Partial Least Squares (PLS) multivariate statistical technique. The absorbances obtained between 400 and 750 nm were used as the independent variable and the cell/l of each phytoplankton class was used as the dependent variable, thereby obtaining models which relate the absorbance of the sample extract to the phytoplankton present in it. Good results were obtained for diatoms (Bacillarophyceae), Chlorophyceae and Cryptophyceae. PMID:19269434

  9. HI absorption spectra for Supernova Remnants in the VGPS survey

    Leahy, Denis

    2016-01-01

    The set of supernova remnants (SNR) from Green's SNR catalog which are found in the VLA Galactic Plane Survey (VGPS) are the objects considered in this study. For these SNR, we extract and analyse HI absorption spectra in a uniform way and construct a catalogue of absorption spectra and distance determinations.

  10. Shell structure of pancakes and the absorption spectra of quasars

    The formation of the absorption lines of atomic hydrogen in the spectra of distant quasars is considered. A model is constructed of the formation of shells of a pancake formed in the adiabatic picture of the generation of the large-scale structure of the universe. It is shown that the absorption lines can form doublets and the equivalent widths of the corresponding lines are calculated. The physical conditions corresponding to the observed heavy-element absorption spectra are discussed

  11. Absorption Spectra of Magnesium Sulphite Hexahydrate Doped with Nickel

    Petkova, Petya N.; Bunzarov, Zhelyu I.; Iliev, Ilia A.; Dimov, Todor N.

    2007-04-01

    In the work are presented absorption spectra of MgSO3.6H2O monocrystals doped with Ni. The spectra are measured in a wide spectral range (200 - 1200nm) at room temperature with polarized light. The impurity of Ni changes essentially the absorption of MgSO3.6H2O because it causes the appearance of additional spectral structures.

  12. Quasar absorption spectra and the structure of the universe

    Analysis of the spacing between absorption-line systems in quasar spectra and comparison against deep optical survey data for the separation between superclusters of galaxies indicates that the absorption originates in the superclusters. Supported by analogous data on the absorbing gas in the galactic and Magellanic Cloud halos, this inference sharpens theoretical conclusions as to the properties of superclusters. The problem of the unidentified quasar absorption lines is discussed

  13. Quasar absorption spectra and the structure of the universe

    Doroshkevich, A.G.

    1984-03-01

    Analysis of the spacing between absorption-line systems in quasar spectra and comparison against deep optical survey data for the separation between superclusters of galaxies indicates that the absorption originates in the superclusters. Supported by analogous data on the absorbing gas in the galactic and Magellanic Cloud halos, this inference sharpens theoretical conclusions as to the properties of superclusters. The problem of the unidentified quasar absorption lines is discussed.

  14. Absorption spectra of quasars and the structure of the Universe

    The analysis of the distribution of the distances between the systems of absorption lines in the quasars' spectra and the comparison of this distribution with the distribution of the distances between superclusters in the deep optical surveys are carried out. It is shown that the systems of absorption lines are connected with superclusters of galaxies. The comparison of the absorbing gas parameters with the data for coronae of the Galaxy and of the Magellanic Clouds confirms this connection and permits to revise conclusions of the theory on the properties of superclusters. The problem of unidentified absorption lines in the quasars spectra is discussed

  15. Ultraviolet absorption spectra of mercuric halides.

    Templet, P.; Mcdonald, J. R.; Mcglynn, S. P.; Kendrow, C. H.; Roebber, J. L.; Weiss, K.

    1972-01-01

    The gas phase transitions of the mercuric halides were observed in the UV region by operating at temperatures above 400 K and at vapor pressures on the order of 0.5 mm. Spectral features exhibited by the chloride, bromide, and iodide of mercury correlate energetically with bands previously designated as intermolecular charge transfer transitions. The solution spectra of mercuric iodide and deep color of the crystals (if not due to some solid state interactions) indicate that this molecule may also have longer wavelength transitions.

  16. CO2 Spectroscopy Evaluation Using Atmospheric Solar Absorption Spectra

    Sen, Bhaswar; Brown, Linda R.; Miller, Charles E.; Toon, Geoffrey C.; Toth, Robert A.; Washenfelder, Rebecca A.; Wennberg, Paul O

    2006-01-01

    We evaluated the improvements in successive versions (1996 - 2004) of HITRAN (1) and other molecular line parameter data set (2) to correctly simulate infrared (IR) and near-infrared (NIR) CO 2 transmittance spectra. Understanding the global sources and sinks of CO 2 requires highly accurate measurements (ó 0.3%) and makes extreme de- mands on the spectroscopy. We evaluated the line parameter data sets by fitting solar absorption spectra measured by the JPL MkIV FTIR spectrometer (3) and the ...

  17. Multiple-scattering calculations of x-ray-absorption spectra

    A high-order multiple-scattering (MS) approach to the calculation of polarized x-ray-absorption spectra, which includes both x-ray-absorption fine structure and x-ray-absorption near-edge structure, is presented. Efficient calculations in arbitrary systems are carried out by using a curved-wave MS path formalism that ignores negligible paths, and has an energy-dependent self-energy and MS Debye-Waller factors. Embedded-atom background absorption calculations on an absolute energy scale are included. The theory is illustrated for metallic Cu, Cd, and Pt. For these cases the MS expansion is found to converge to within typical experimental accuracy, both to experiment and to full MS theories (e.g., band structure), by using only a few dozen important paths, which are primarily single-scattering, focusing, linear, and triangular

  18. Sub-millimetre wave absorption spectra of artificial RNA molecules

    Globus, T; Woolard, D; Gelmont, B

    2003-01-01

    We demonstrate submillimetre-wave Fourier transform spectroscopy as a novel technique for biological molecule characterization. Transmission measurements are reported at frequencies 10-25 cm sup - sup 1 for single- and double-stranded RNA molecules of known base-pair sequences: homopolymers poly[A], poly[U], poly[C] and poly[G], and double-stranded homopolymers poly[A]-poly[U] and poly[C]-poly[G]. Multiple resonances are observed (i.e. in the microwave through terahertz frequency regime). We also present a computational method to predict the low-frequency absorption spectra of short artificial DNA and RNA. Theoretical conformational analysis of molecules was utilized to derive the low-frequency vibrational modes. Oscillator strengths were calculated for all the vibrational modes in order to evaluate their weight in the absorption spectrum of a molecule. Normal modes and absorption spectra of the double-stranded RNA chain poly[C]-poly[G] were calculated. The absorption spectra extracted from the experiment wer...

  19. A Parallel Iterative Method for Computing Molecular Absorption Spectra

    Koval, Peter; Foerster, Dietrich; Coulaud, Olivier

    2010-01-01

    We describe a fast parallel iterative method for computing molecular absorption spectra within TDDFT linear response and using the LCAO method. We use a local basis of "dominant products" to parametrize the space of orbital products that occur in the LCAO approach. In this basis, the dynamical polarizability is computed iteratively within an appropriate Krylov subspace. The iterative procedure uses a a matrix-free GMRES method to determine the (interacting) density response. The resulting cod...

  20. Theoretical investigations of absorption and fluorescence spectra of protonated pyrene.

    Chin, Chih-Hao; Lin, Sheng Hsien

    2016-05-25

    The equilibrium geometry and 75 vibrational normal-mode frequencies of the ground and first excited states of protonated pyrene isomers were calculated and characterized in the adiabatic representation by using the complete active space self-consistent field (CASSCF) method. Electronic absorption spectra of solid neon matrixes in the wavelength range 495-415 nm were determined by Maier et al. and they were analyzed using time-dependent density functional theory calculations (TDDFT). CASSCF calculations and absorption and emission spectra simulations by one-photon excitation equations were used to optimize the excited and ground state structures of protonated pyrene isomers. The absorption band was attributed to the S0 → S1 electronic transition in 1H-Py(+), and a band origin was used at 20580.96 cm(-1). The displaced harmonic oscillator approximation and Franck-Condon approximation were used to simulate the absorption spectrum of the (1) (1)A' ← X[combining tilde](1)A' transition of 1H-Py(+), and the main vibronic transitions were assigned for the first ππ* state. It shows that the vibronic structures were dominated by one of the eight active totally symmetric modes, with ν15 being the most crucial. This indicates that the electronic transition of the S1((1)A') state calculated in the adiabatic representation effectively includes a contribution from the adiabatic vibronic coupling through Franck-Condon factors perturbed by harmonic oscillators. The present method can adequately reproduce experimental absorption and fluorescence spectra of a gas phase. PMID:27181017

  1. Model galactic coronae: Ionization structure and absorption-line spectra

    We describe a general model for a gaseous galactic corona, and demonstrate that it is in harmony with a variety of observational and theoretical constraints. We then compute the ionization equilibria of H, He, C, N, O, Si, and S atoms in the corona and determine the strengths of resonance absorption lines arising therein. To this end, we obtain approximate cross sections for ionization of the heavy-element ions by photons of energy E/sub γ/< or =100 eV.We use our results first to discuss the expected absorption spectrum of our Galaxy's corona. Subsequently, we discuss in detail the relevance of our computed equilibria to the suggestion that galactic coronae produce some redshift systems in quasar absorption spectra. Because our model coronae are not isothermal, the ionization structure existing along various lines of sight through them is not in accord with the concept of ''reasonable ionization equilibrium'': a concept assumed to be valid in most analyses of quasar spectra. However, our calculations indicate that typically one well-established redshift system in each quasar absorption spectrum could arise in the corona of an intervening galaxy. This is the number expected from statistical arguments if quasar redshifts are fully cosmological in origin

  2. Absorption spectra variations of EBT radiochromic film from radiation exposure

    Butson, M J [Department of Physics and Materials Science, City University of Hong Kong, Kowloon Tong, Hong Kong (China); Department of Medical Physics, Illawarra Cancer Care Centre, Crown St, Wollongong, NSW 2500 (Australia); Cheung, T; Yu, P K N [Department of Physics and Materials Science, City University of Hong Kong, Kowloon Tong, Hong Kong (China)

    2005-07-07

    Gafchromic EBT radiochromic film is one of the newest radiation-induced auto-developing x-ray analysis films available for therapeutic radiation dosimetry in radiotherapy applications. The spectral absorption properties in the visible wavelengths have been investigated and results show two main peaks in absorption located at 636 nm and 585 nm. These absorption peaks are different to many other radiochromic film products such as Gafchromic MD-55 and HS film where two peaks were located at 676 nm and 617 nm respectively. The general shape of the absorption spectra is similar to older designs. A much higher sensitivity is found at high-energy x-rays with an average 0.6 OD per Gy variation in OD seen within the first Gy measured at 636 nm using 6 MV x-rays. This is compared to approximately 0.09 OD units for the first Gy at the 676 nm absorption peak for HS film at 6 MV x-ray energy. The film's blue colour is visually different from older varieties of Gafchromic film with a higher intensity of mid-range blue within the film. The film provides adequate relative absorbed dose measurement for clinical radiotherapy x-ray assessment in the 1-2 Gy dose range which with further investigation may be useful for fractionated radiotherapy dose assessment. (note)

  3. Electronic absorption spectra and geometry of organic molecules an application of molecular orbital theory

    Suzuki, Hiroshi

    1967-01-01

    Electronic Absorption Spectra and Geometry of Organic Molecules: An Application of Molecular Orbital Theory focuses on electronic absorption spectra of organic compounds and molecules. The book begins with the discussions on molecular spectra, electronic absorption spectra of organic compounds, and practical measures of absorption intensity. The text also focuses on molecular orbital theory and group theory. Molecular state functions; fundamental postulates of quantum theory; representation of symmetry groups; and symmetry operations and symmetry groups are described. The book also dis

  4. Infrared absorption spectra of alkaline earth metal metaphosphates

    Infrared absorption spectra of Ba, Sr, Ca, Mg, Be metaphosphates in crystal and glass-like states are studied. Reference of absorption bands to the oscillations of the P=O, P-O- bonds and P-O-P bridges in complex anions is made. It is shown that α-Sr(PO3)2, β-Ca(PO3)0 and Be(PO3)2 are built of the [(POOsup(-)Osub(2/2))sub(4)] sub(infinity) chains of the C1 symmetry. According to spectral data calculated are the main characteristics of the P=o and P-O- bonds (force constants, bond order, interatomic distances). The main structural elements of glass-like metaphosphates are distorted (POO-Osub(2/2)) sub(infinity) chains connected in three-dimentional net

  5. Optical absorption spectra of the pulse irradiated oxide glasses, 2

    Nanosecond pulse radiolysis was applied to binary sodium borate glasses. The induced spectrum was a superposition of the component peaks arising from various defect centers. After the observed spectra were resolved into Gaussian components, their decay behavior was disussed. In the binary glasses the transient spectrum around 1.6 eV, which can not be observed in the X-ray-irradiated glasses, was found to decay slowly with time. Addition of small amounts of foreign ions (Ce, Eu and Ti ions) reduced the intensity of this absorption and accelerated the decay rate. The process may be understood by a competition between scavenging reaction by the foreign ion and a recombination of the initial geminate pairs produced on irradiation. (author)

  6. Absorption spectra of adenocarcinoma and squamous cell carcinoma cervical tissues

    Ivashko, Pavlo; Peresunko, Olexander; Zelinska, Natalia; Alonova, Marina

    2014-08-01

    We studied a methods of assessment of a connective tissue of cervix in terms of specific volume of fibrous component and an optical density of staining of connective tissue fibers in the stroma of squamous cancer and cervix adenocarcinoma. An absorption spectra of blood plasma of the patients suffering from squamous cancer and cervix adenocarcinoma both before the surgery and in postsurgical periods were obtained. Linear dichroism measurements transmittance in polarized light at different orientations of the polarization plane relative to the direction of the dominant orientation in the structure of the sample of biotissues of stroma of squamous cancer and cervix adenocarcinoma were carried. Results of the investigation of the tumor tissues showed that the magnitude of the linear dichroism Δ is insignificant in the researched spectral range λ=280-840 nm and specific regularities in its change observed short-wave ranges.

  7. A Parallel Iterative Method for Computing Molecular Absorption Spectra.

    Koval, Peter; Foerster, Dietrich; Coulaud, Olivier

    2010-09-14

    We describe a fast parallel iterative method for computing molecular absorption spectra within TDDFT linear response and using the LCAO method. We use a local basis of "dominant products" to parametrize the space of orbital products that occur in the LCAO approach. In this basis, the dynamic polarizability is computed iteratively within an appropriate Krylov subspace. The iterative procedure uses a matrix-free GMRES method to determine the (interacting) density response. The resulting code is about 1 order of magnitude faster than our previous full-matrix method. This acceleration makes the speed of our TDDFT code comparable with codes based on Casida's equation. The implementation of our method uses hybrid MPI and OpenMP parallelization in which load balancing and memory access are optimized. To validate our approach and to establish benchmarks, we compute spectra of large molecules on various types of parallel machines. The methods developed here are fairly general, and we believe they will find useful applications in molecular physics/chemistry, even for problems that are beyond TDDFT, such as organic semiconductors, particularly in photovoltaics. PMID:26616067

  8. Study of UCI4 structure and absorption spectra

    The two halides ThCl4 and ThBr4, which are isomorphic at room temperature, have a comparable behaviour when the temperature is lowered. The resonance line of the halogen isotope is split into two lines at a temperature of 96 K for ThBr4 and 70 K for ThCl4. These data confirm the observation of a phase transition first detected by Raman Spectroscopy. Though UCl4 is isomorphic with ThCl4 and ThBr4 at room temperature, it behaves differently versus temperature. The experiments performed from 4,2K to room temperature showed there is only one site for the halogen. UCl4 does not present a phase transition. Once some informations have been gathered on the matrices, optical absorption spectra on ThCl4:U4+ and UCl4 monocristals have been recorded in the visible and infrared ranges at 4,2 K and at room temperature. These spectra have many vibronic lines. To give a first interpretation of the pure electronic lines of U4+-ThCl4 and UCl4 studies on U4+-ThBr4 have been used, in particular the zero phonon lines which correspond to a Dsub(2d) symmetry, have been selected in comparison with the work done on ThBr4:U4+. The energy levels in ThCl4:U4+ and UCl4 have been fitted to the electrostatic parameters F0, F2,F4, F6, the spin orbit parameter, the configuration interaction parameters α, β, γ and crystal field parameters B02, B04, B44, B06, B46

  9. An Inverse Modeling Approach to Estimating Phytoplankton Pigment Concentrations from Phytoplankton Absorption Spectra

    Moisan, John R.; Moisan, Tiffany A. H.; Linkswiler, Matthew A.

    2011-01-01

    Phytoplankton absorption spectra and High-Performance Liquid Chromatography (HPLC) pigment observations from the Eastern U.S. and global observations from NASA's SeaBASS archive are used in a linear inverse calculation to extract pigment-specific absorption spectra. Using these pigment-specific absorption spectra to reconstruct the phytoplankton absorption spectra results in high correlations at all visible wavelengths (r(sup 2) from 0.83 to 0.98), and linear regressions (slopes ranging from 0.8 to 1.1). Higher correlations (r(sup 2) from 0.75 to 1.00) are obtained in the visible portion of the spectra when the total phytoplankton absorption spectra are unpackaged by multiplying the entire spectra by a factor that sets the total absorption at 675 nm to that expected from absorption spectra reconstruction using measured pigment concentrations and laboratory-derived pigment-specific absorption spectra. The derived pigment-specific absorption spectra were further used with the total phytoplankton absorption spectra in a second linear inverse calculation to estimate the various phytoplankton HPLC pigments. A comparison between the estimated and measured pigment concentrations for the 18 pigment fields showed good correlations (r(sup 2) greater than 0.5) for 7 pigments and very good correlations (r(sup 2) greater than 0.7) for chlorophyll a and fucoxanthin. Higher correlations result when the analysis is carried out at more local geographic scales. The ability to estimate phytoplankton pigments using pigment-specific absorption spectra is critical for using hyperspectral inverse models to retrieve phytoplankton pigment concentrations and other Inherent Optical Properties (IOPs) from passive remote sensing observations.

  10. The Absorption Spectra of Some Lanthanide (III Ions

    Suresh Purohit

    2013-04-01

    Full Text Available Complexes of some lanthanides such as Pr (Praseodymium, Nd (Neodymium, Sm (Samarium and Tb (Terbium gives absorption bands in the visible region of the spectrum. The Pr(III, Nd(III, Sm(III and Tb(III ions have four, ten, seven and two peaks respectively in their absorption bands. On the other hand Gd (Gadolinium gives absorption band in UV- region and it has two peaks in its absorption band.

  11. A study of luminescence and absorption spectra of GaP

    Experimental luminescence and absorption spectra of GaP at room temperature are presented. A theoretical analysis has been performed on the luminescence and absorption spectra in GaP. The experimental data are in good agreement with the theoretical results. (author). 18 refs, 8 figs

  12. Population Diagnostics of a Hot NaBr Plasma by Detailed Simulation of Absorption Spectra

    JIN Feng-Tao; ZENG Jiao-Long; YUAN Jian-Min

    2006-01-01

    @@ The experimental absorption spectra of a hot NaBr plasma are theoretically studied by using a detailed level accounting model The sodium and bromine absorption spectra have been well reproduced respectively in the approach of local thermodynamic equilibrium, in which the populations between and within ions are obtained by solving the Saha-Boltzmann equation.

  13. Identification of Metal Absorption Lines on Quasar Spectra of SDSS DR9

    Cai-Juan Pan; Cheng-Yu Su; Mu-Sheng Li; Wei-Rong Huang

    2014-09-01

    Absorption lines are an important tool for probing the gas in the Universe. Our group aim to identify the metal absorption lines imprinted on the quasar spectra of the BOSS. In this work, we show the metal absorption lines identified in the spectrum of SDSS J160032.95+323638.7.

  14. Influence of ultrafast carrier dynamics on semiconductor absorption spectra

    In this thesis, we present a theoretical description of the many-body effects in semi-conductor quantum wells and the role they play in the absorption phenomenon. The optical properties of semiconductors and their connections to the thermodynamic properties of the quasi-2D electron-hole plasma are studied in both nonequilibrium and equilibrium regimes. This work was motivated by a series of pump and probe experiments with spin-selective excitation that were performed at Heriot-Watt. The interpretation of the experimental results is non-trivial given the substantial influence of Coulomb and many-body effects which give rise to a rich variety of broadening and energy renormalizations, and hence places heavy demands on the modeling. We constructed a simple model to describe the nonequilibrium thermodynamics of the hot electron/hole plasma. We accounted for various dynamical processes such as: relaxation of the carrier distributions, thermalization, plasma cooling, carrier spin-flip, recombination (radiative and nonradiative) and light hole scattering into heavy holes. A full microscopic treatment of the many-body problem being computationally prohibitive, we focused on a phenomenological approach using rate equations and the associated characteristic times for each of the dynamical process included in our analysis. We computed the time dependent energy renormalization and bleaching of the excitonic resonances by solving the semiconductor Bloch equations together with the set of coupled rate equations. We obtained a good qualitative agreement with experiments and further insight into the interplay between the various dynamical processes by varying the phenomenological parameters entering the rate equations. In particular we found that the carrier spin-flip occurs on a relatively long time scale (several tens of picoseconds) compared to the carrier distributions relaxation and thermalization (a picosecond or less). We also could monitor the time evolution of the plasma

  15. Interpretation of NO2 absorption in twilight sky spectra

    McMahon, B. B.

    1984-07-01

    A multiple scattering model has been developed to calculate nitrogen dioxide (NO2) absorption in the light from the zenith sky during twilight. Model studies show that this absorption is not very sensitive to the atmospheric temperature profile or to tropospheric NO2. The model was used to interpret some ground-based measurements of NO2 sky absorption. Values for the total stratospheric column amount vary from 2 to 12 x 10 to the 15th molec/sq cm, and the mean altitude of the stratospheric concentration profile is around 35 km. These observations are in broad agreement with those of other workers.

  16. Effects of lowly ionized ions on silicon K-shell absorption spectra

    Wei, H. G.; Shi, J. R.; Liang, G. Y.; Wang, F. L.; Zhong, J. Y.; Zhao, G.

    2016-05-01

    Context. In both astrophysical and laboratory plasmas, K-shell absorption spectra have become powerful diagnostic tools to investigate electron density and temperature. These spectra are also widely used to verify the opacity codes in laboratory settings. Aims: We report the effects of the low ionization silicon ions, namely from Si I to Si V, which have rarely been considered in previous models, on the K-shell silicon absorption spectra. Methods: The Si K-shell atomic data were calculated with the flexible atomic code, which is a fully relativistic atomic program with configuration interaction taken into consideration. Detailed level accounting models were employed to calculate the absorption spectra. Results: We calculate the Si absorption spectra in local thermodynamic equilibrium conditions with temperature and density ranges of 20-70 eV and ~1020 cm-3 to ~1022 cm-3, respectively, and show the contributions of the lowly ionized ions to the K-shell absorption spectra of silicon. We also investigate the effects of the different atomic data on the absorption spectra. We find good agreement between our results and these from OPLIB. Conclusions: We find that the contributions from these lowly ionized ions cannot be neglected at relative low temperatures. Accurate experimental measurements are needed to benchmark the theoretical calculations.

  17. Protonation effects on the UV/Vis absorption spectra of imatinib: A theoretical and experimental study

    Grante, Ilze; Actins, Andris; Orola, Liana

    2014-08-01

    An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation.

  18. Invisible structures in the X-ray absorption spectra of actinides

    Highlights: • The X-ray absorption spectra of actinides are discussed with an emphasis atomic multiplet theory, charge transfer theory and crystal field theory. • Resonant inelastic X-ray emission spectra (RIXS) reveal many new features in the X-ray absorption spectra of actinides. • The new range of RIXS beamlines will become an important tool in the determination of the electronic structure of actinides. - Abstract: The X-ray absorption spectra of actinides are discussed with an emphasis on the fundamental effects that influence their spectral shape, including atomic multiplet theory, charge transfer theory and crystal field theory. Many actinide spectra consist of a single peak and it is shown that the use of resonant inelastic X-ray emission spectra (RIXS) has the potential to reveal many new features in the X-ray absorption spectra of actinides. The new range of RIXS beamlines will allow the determination of new structures in the X-ray absorption spectra that have been hitherto invisible. This has the potential to become an important tool in the determination of the electronic structure of actinides

  19. Systematic view of optical absorption spectra in the actinide series

    In recent years sufficient new spectra of actinides in their numerous valence states have been measured to encourage a broader scale analysis effort than was attempted in the past. Theoretical modelling in terms of effective operators has also undergone development. Well established electronic structure parameters for the trivalent actinides are being used as a basis for estimating parameters in other valence states and relationships to atomic spectra are being extended. Recent contributions to our understanding of the spectra of 4+ actinides have been particularly revealing and supportive of a developing general effort to progress beyond a preoccupation with modelling structure to consideration of the much broader area of structure-bonding relationships. We summarize here both the developments in modelling electronic structure and the interpretation of apparent trends in bonding. 60 refs., 9 figs., 1 tab

  20. Near K-edge absorption spectra of III-V nitrides

    Fukui, K. [Fukui Univ. (Japan). Research Center for Development of Far-Infrared Region; Hirai, R.; Yamamoto, A. [Fukui Univ. (Japan). Dept. of Electrical and Electronics Engineering; Hirayama, H.; Aoyagi, Y. [Inst. of Physical and Chemical Research (RIKEN), Wako, Saitama (Japan); Yamaguchi, S.; Amano, H. [Dept. of Materials Science and Engineering, Meijo Univ., Nagoya (Japan); Akasaki, I. [High-Tec Research Center, Meijo Univ., Nagoya (Japan); Tanaka, S. [Research Inst. for Electronic Science, Hokkaido Univ., Sapporo (Japan)

    2001-11-08

    Nitrogen and aluminum near K-edge absorption measurements of wurtzite AlN, GaN and InN, and their ternary compounds (AlGaN, InGaN and InAlN) at various molar fractions have been performed using synchrotron radiation. Using the linear polarization of synchrotron radiation, absorption measurements with different incident light angles were also performed. The spectral distribution of the nitrogen K absorption spectra clearly depends on both the incident light angles and the molar fractions of the samples. That of the aluminum K absorption spectra also shows the clear angle dependence, but it does not show the drastic molar dependence. Spectral shape comparisons among the various molar fractions, different incident angles and between the two ion sites are discussed. The numerical component analysis of the K absorption spectra is also presented. (orig.)

  1. Absorption in the spectra of quasi stellar objects and BL Lac objects

    An extensive review is given of the observations of absorption in the spectra of QSOs and BL Lac objects. In Table Ia we summarize all of the information available up to May 1, 1978 on objects which show absorption. Following discussion of the observations in Section II, possible interpretations are critically discussed. (orig.)

  2. Linear optical absorption spectra of mesoscopic structures in intense THz fields: Free-particle properties

    Johnsen, Kristinn; Jauho, Antti-Pekka

    1998-01-01

    We theoretically study the effect of THz radiation on the linear optical absorption spectra of semiconductor structures. A general theoretical framework, based on nonequilibrium Green functions, is formulated and applied to the calculation of linear optical absorption spectrum for several nonequi...

  3. Resonance raman and absorption spectra of isomeric retinals in their lowest excited triplet states

    Wilbrandt, Robert Walter; Jensen, N.-H.; Houee-Levin, C.

    1985-01-01

    The triplet-triplet absorption spectra of 9-cis and all-trans-retinal as well as the time-resolved resonance Raman spectra of the lowest electronically excited triplet states of 9-cis-, 11-cis, 13-cis and all-trans-retinal in aromatic solvents at room temperature were obtained under conditions en...

  4. Invisible structures in the X-ray absorption spectra of actinides

    Kvashnina, Kristina O.; De Groot, Frank M F

    2014-01-01

    The X-ray absorption spectra of actinides are discussed with an emphasis on the fundamental effects that influence their spectral shape, including atomic multiplet theory, charge transfer theory and crystal field theory. Many actinide spectra consist of a single peak and it is shown that the use of

  5. Data processing of absorption spectra from photoionized plasma experiments at Z

    Hall, I. M.; Durmaz, T.; Mancini, R. C. [Department of Physics, University of Nevada, Reno, Nevada 89557 (United States); Bailey, J. E.; Rochau, G. A. [Sandia National Laboratories, Albuquerque, New Mexico 87185-1196 (United States)

    2010-10-15

    We discuss the processing of x-ray absorption spectra from photoionized plasma experiments at Z. The data was recorded with an imaging spectrometer equipped with two elliptically bent potassium acid phthalate (KAP) crystals. Both time-integrated and time-resolved data were recorded. In both cases, the goal is to obtain the transmission spectra for quantitative analysis of plasma conditions.

  6. Infrared absorption spectra of human malignant tumor tissues

    Skornyakov, I. V.; Tolstorozhev, G. B.; Butra, V. A.

    2008-05-01

    We used infrared spectroscopy methods to study the molecular structure of tissues from human organs removed during surgery. The IR spectra of the surgical material from breast, thyroid, and lung are compared with data from histological examination. We show that in malignant neoplasms, a change occurs in the hydrogen bonds of protein macromolecules found in the tissue of the studied organs. We identify the spectral signs of malignant pathology.

  7. Monitoring the Variability of Intrinsic Absorption Lines in Quasar Spectra

    Misawa, Toru; Eracleous, Michael

    2014-01-01

    We have monitored 12 intrinsic narrow absorption lines (NALs) in five quasars and seven mini-broad absorption lines (mini-BALs) in six quasars for a period of 4-12 years (1-3.5 years in the quasar rest-frame). We present the observational data and the conclusions that follow immediately from them, as a prelude to a more detailed analysis. We found clear variability in the equivalent widths (EWs) of the mini-BAL systems but no easily discernible changes in their profiles. We did not detect any variability in the NAL systems nor in narrow components that are often located at the center of mini-BAL profiles. Variations in mini-BAL EWs are larger at longer time intervals, reminiscent of the trend seen in variable broad absorption lines. If we assume that the observed variations result from changes in the ionization state of the mini-BAL gas, we infer lower limits to the gas density $\\sim$ 10$^3$-10$^5$ cm$^{-3}$ and upper limits on the distance of the absorbers from the central engine of order a few kpc. Motivate...

  8. Polarized absorption spectra of (2,2) carbon nanotubes aligned in channels of an AEL crystal

    Chen, Yanping; Zhai, Jianpang; Li, Irene Ling; Ruan, Shuangchen; Tang, Zikang

    2015-11-01

    We report polarized absorption spectra for the (2,2) tubes arrayed in the one-dimensional channels of an AlPO4-11 (AEL) single crystal. Strong polarization dependence is observed indicating a preferential optical dipole along the axis of carbon nanotubes. By correlating with the absorption spectra and First-principles local density function (LDA) calculation, the absorption peak at 2.95 eV is uniquely assigned to semiconducting type (2,2) tubes, and peaks at 2.67 and 2.40 eV are corresponding to metallic type (2,2) tubes.

  9. Ultraviolet-visible absorption spectra of solid hydrogen sulphide under high pressure

    Kume, T; Sasaki, S; Shimizu, H

    2002-01-01

    Ultraviolet-visible absorption spectra of solid hydrogen sulphide (H sub 2 S) were measured at various pressures from 0.3 to 29 GPa. The absorption edge observed around 4.8 eV at 0.3 GPa indicated a red-shift with increasing pressure, and positioned below 3 eV at 29 GPa. On the basis of the spectra obtained, the energy gap was determined as a function of pressure. The transition to phase IV at 11 GPa was found to lead to a small jump in its pressure dependence and to yield an Urbach tail in the absorption edge.

  10. Carbon dioxide laser absorption spectra of toxic industrial compounds

    CO2 laser absorption cross-section data are reported for acrolein, styrene, ethyl acrylate, trichloroethylene, vinyl bromide, and vinylidene chloride. These data indicate that sub parts per billion level, interference-free detection limits should be possible for these compounds by the CO2 laser photoacoustic technique. Photoacoustic detectabilities below 40 ppb should be possible for these compounds in the presence of ambient air concentrations of water vapor and other anticipated interferences. These compounds are also found not to be important inerference in the detection of toxic hydrazine-based rocket fuels by CO2 laser spectroscopic techniques

  11. Determining neutrino absorption spectra at Ultra-High Energies

    Scholten, Olaf; Van Vliet, Arjen

    2008-01-01

    A very efficient method to measure the flux of Ultra-high energy (UHE) neutrinos is through the detection of radio waves which are emitted by the particle shower in the lunar regolith. The highest acceptance is reached for radio waves in the frequency band of 100-200 MHz which can be measured with modern radio telescopes. In this work we investigate the sensitivity of this detection method to structures in the UHE neutrino spectrum caused by their absorption on the low-energy relic anti-neutr...

  12. Measurement of XUV-absorption spectra of ZnS radiatively heated foils

    Kontogiannopoulmos, Nikolaos; Thais, Frédéric; Chenais-Popovics, Claude; Sauvan, Pascal; Schott, R; Fölsner, Wolfgang; Arnault, Philippe; Poirier, Michel; Blenski, Thomas

    2008-01-01

    Time-resolved absorption of zinc sulfide (ZnS) and aluminum in the XUV-range has been measured. Thin foils in conditions close to local thermodynamic equilibrium were heated by radiation from laser-irradiated gold spherical cavities. Analysis of the aluminum foil radiative hydrodynamic expansion, based on the detailed atomic calculations of its absorption spectra, showed that the cavity emitted flux that heated the absorption foils corresponds to a radiation temperature in the range 55 60 eV. Comparison of the ZnS absorption spectra with calculations based on a superconfiguration approach identified the presence of species Zn6+ - Zn8+ and S5+ - S6+. Based on the validation of the radiative source simulations, experimental spectra were then compared to calculations performed by post-processing the radiative hydrodynamic simulations of ZnS. Satisfying agreement is found when temperature gradients are accounted for.

  13. Monitoring the variability of intrinsic absorption lines in quasar spectra , ,

    We have monitored 12 intrinsic narrow absorption lines (NALs) in five quasars and seven mini-broad absorption lines (mini-BALs) in six quasars for a period of 4-12 yr (1-3.5 yr in the quasar rest-frame). We present the observational data and the conclusions that follow immediately from them, as a prelude to a more detailed analysis. We found clear variability in the equivalent widths (EWs) of the mini-BAL systems but no easily discernible changes in their profiles. We did not detect any variability in the NAL systems or in narrow components that are often located at the center of mini-BAL profiles. Variations in mini-BAL EWs are larger at longer time intervals, reminiscent of the trend seen in variable BALs. If we assume that the observed variations result from changes in the ionization state of the mini-BAL gas, we infer lower limits to the gas density ∼103-105 cm–3 and upper limits on the distance of the absorbers from the central engine of the order of a few kiloparsecs. Motivated by the observed variability properties, we suggest that mini-BALs can vary because of fluctuations of the ionizing continuum or changes in partial coverage while NALs can vary primarily because of changes in partial coverage.

  14. Electron-Vibration Structure of Absorption Spectra of Resazurine

    T.N. Sakun

    2011-01-01

    Full Text Available In the work the experimental and theoretical investigation of the spectral characteristics of a resazurin molecule are carried out. Comparison of results of experimental and theoretical researches has allowed showing, that the spectrum of absorption in the visible region is formed by quantum transitions between electronic states of the molecule, and also by the electron-vibration interaction. In the work the method of reception of theoretical results with the control of molecule symmetry is offered. It has allowed to receive the completely coordinated theoretical and experimental results both by position and by size of the extinction factor and to find out the nature of all quantum transitions and oscillatory frequencies. It is shown, that strips of absorption in the visible region of the spectrum are formed at participation of the totally symmetrical vibrations of the molecule among which the greatest participation stand out vibrations with frequencies in the region of 478 cm – 1, 1467 cm – 1, and also by group of oscillatory frequencies in the region of 1800-2000 cm – 1 which were less than found theoretically for the basic state of the molecule because the degree of loosening of the bonds that responsible for specified vibrations, increases at excitation of the molecule.

  15. The Infrared Spectra and Absorption Intensities of Amorphous Ices

    Gerakines, Perry A.; Hudson, Reggie L.; Loeffler, Mark

    2016-06-01

    Our research group is carrying out new IR measurements of icy solids relevant to the outer solar system and to the interstellar medium, with an emphasis on amorphous and crystalline ices below ~ 120 K. Our goal is to update and add to the relatively meager literature on this subject and to provide electronic versions of state-of-the-art data, since the abundances of such molecules cannot be deduced without accurate reference spectra and IR band strengths. In the past year, we have focused on three of the simplest and most abundant components of interstellar and solar-system ices: methane (CH4), carbon dioxide (CO2), and methanol (CH3OH). Infrared spectra from ∼ 4500 to 500 cm-1 have been measured for each of these molecules in μm-thick films at temperatures from 10 to 120 K. All known amorphous and crystalline phases have been reproduced and, for some, presented for the first time. We also report measurements of the index of refraction at 670 nm and the mass densities for each ice phase. Comparisons are made to earlier work where possible. Electronic versions of our new results are available at http://science.gsfc.nasa.gov/691/cosmicice/ constants.html.

  16. Theoretical analysis of electronic absorption spectra of vitamin B12 models

    Andruniow, Tadeusz; Kozlowski, Pawel M.; Zgierski, Marek Z.

    2001-10-01

    Time-dependent density-functional theory (TD-DFT) is applied to analyze the electronic absorption spectra of vitamin B12. To accomplish this two model systems were considered: CN-[CoIII-corrin]-CN (dicyanocobinamide, DCC) and imidazole-[CoIII-corrin]-CN (cyanocobalamin, ImCC). For both models 30 lowest excited states were calculated together with transition dipole moments. When the results of TD-DFT calculations were directly compared with experiment it was found that the theoretical values systematically overestimate experimental data by approximately 0.5 eV. The uniform adjustment of the calculated transition energies allowed detailed analysis of electronic absorption spectra of vitamin B12 models. All absorption bands in spectral range 2.0-5.0 eV were readily assigned. In particular, TD-DFT calculations were able to explain the origin of the shift of the lowest absorption band caused by replacement of the-CN axial ligand by imidazole.

  17. Media effects on the optical absorption spectra of silver clusters embedded in rara gas matrices

    The optical absorption of small mass selected Agn-clusters (n=7, 11, 15, 21) embedded in solid Ar, Kr and Xe has been measured. The absorption spectra show 1 to 3 major peaks between 3 and 4.5 eV, depending on the cluster size. Changing the matrix gas Ar→Kr→Xe induces a redshift which is comparable for all sizes studied and does not affect the main structure of the absorption spectra. We propose a scheme to estimate the gas phase value of the absorption energies which is in fair agreement with an estimation obtained by a simple model based on a Drude metal. (author). 10 refs, 2 figs

  18. Excitonic and vibronic structure of absorption spectra of Me-PTCDI and PTCDA crystals

    The excitonic and vibronic spectra (exciton + one quantum of intramolecular vibration) of Me-PTCDI and PTCDA crystals are studied in the case of strong mixing of a Frenkel exciton (FE) and charge-transfer excitons (CTEs). The linear optical susceptibility is calculated in the framework of dynamical theory of vibronic spectra. The absorption spectra of both crystals have been modelled. The positions, maximal values and integral intensity of the absorption peaks which correspond to the bound exciton-phonon states and to unbound (many-particle) states have been calculated using FE and CTEs's parameters of Me-PTCDI and PTCDA crystals. The calculated spectra show: (i) the possible recovering of excitonic and vibronic regions; (ii) bigger integral intensity of many-particle states in the case of weak exciton-phonon coupling; (iii) the dominant role of the bound states in the case of intermediate and strong exciton-phonon coupling

  19. Absorption spectra of broadened sodium resonance lines in presence of rare gases

    The pressure broadening of alkali-metal lines is a fundamental problem with numerous applications. For example, the sodium resonance lines broadened by xenon are important in the production of broad spectra emitted in the HPS (High-Pressure Sodium) lamp and they potentially can be used for gas condition diagnostics. Broadened absorption lines of alkali-metal atoms are prominent in the optical spectra of brown dwarfs and understanding the broadening mechanism will help elucidate the chemical composition and atmospheric properties of those stars. The far-line wing spectra of sodium resonance lines broadened by rare gases are found to exhibit molecular characteristics such as satellites and hence the total absorption coefficients for vapors of Na atoms and perturbing rare gas atoms can be modeled as Na-RG (rare gas) molecular absorption spectra. In this work, using carefully chosen interatomic potentials for Na-RG molecules we carry out quantum-mechanical calculations for reduced absorption coefficients for vapors composed of Na-He, Na-Ar, and Na-Xe. Calculated spectra are compared to available experimental results and the agreement is good in the measured satellite positions and shapes

  20. Temperature dependence of absorption spectra of P-type GaP

    The theoretical analysis of the optical absorption due to band-impurity (impurity-band) electron transitions involving deep impurity levels in semi-conductors is considered. Also the data of the experimental absorption spectra of GaP were performed at room temperature and the results were found to be in agreement with the theoretical results if the electron-phonon interaction is taken into consideration. (author)

  1. Quantum theory and experimental studies of absorption spectra and photoisomerization of azobenzene polymers

    Pedersen, Thomas Garm; Ramanujam, P.S.; Johansen, P.M.;

    1998-01-01

    The microscopic properties of azobenzene chromophores are important for a correct description of optical storage systems based on photoinduced anisotropy in azobenzene polymers. A quantum model of these properties is presented and verified by comparison to experimental absorption spectra for trans...... and cis isomers of cyano methoxy azobenzene. In addition, the trans --> cis quantum efficiency is measured, and hence the combined experimental and theoretical work allows one to determine the essential molecular properties, including magnitude and anisotropy of the absorption cross section and...

  2. Soft X-ray absorption excess in gamma-ray burst afterglow spectra: Absorption by turbulent ISM

    Tanga, M; Gatto, A; Greiner, J; Krause, M G H; Diehl, R; Savaglio, S; Walch, S

    2016-01-01

    Two-thirds of long duration gamma-ray bursts (GRBs) show soft X-ray absorption in excess of the Milky Way. The column densities of metals inferred from UV and optical spectra differ from those derived from soft X-ray spectra, at times by an order of magnitude, with the latter being higher. The origin of the soft X-ray absorption excess observed in GRB X-ray afterglow spectra remains a heavily debated issue, which has resulted in numerous investigations on the effect of hot material both internal and external to the GRB host galaxy on our X-ray afterglow observations. Nevertheless, all models proposed so far have either only been able to account for a subset of our observations (i.e. at z > 2), or they have required fairly extreme conditions to be present within the absorbing material. In this paper, we investigate the absorption of the GRB afterglow by a collisionally ionised and turbulent interstellar medium (ISM). We find that a dense (3 per cubic centimeters) collisionally ionised ISM could produce UV/opti...

  3. Absorption spectra and spectral-kinetic characteristics of the fluorescence of Sanguinarine in complexes with polyelectrolytes and DNA

    Motevich, I. G.; Strekal, N. D.; Nowicky, J. W.; Maskevich, S. A.

    2010-07-01

    The absorption spectra and stationary and time resolved fluorescence spectra of the isoquinoline alkaloid sanguinarine are studied in aqueous media and during interactions with synthetic polyelectrolytes (polystyrene sulfonate and polyallylamine) and a natural polyelectrolyte (DNA).

  4. Absorption spectra and spectral-kinetic characteristics of the fluorescence of Sanguinarine in complexes with polyelectrolytes and DNA

    The absorption spectra and stationary and time resolved fluorescence spectra of the isoquinoline alkaloid sanguinarine are studied in aqueous media and during interactions with synthetic polyelectrolytes (polystyrene sulfonate and polyallylamine) and a natural polyelectrolyte (DNA). (authors)

  5. Rich magneto-absorption spectra in AAB-stacked trilayer graphene

    Do, Thi-Nga; Chang, Cheng-Pong; Lin, Chiun-Yan; Lin, Ming-Fa

    2015-01-01

    The generalized tight-binding model is developed to investigate the feature-rich magneto-optical properties of AAB-stacked trilayer graphene. Three intragroup and six intergroup inter-Landau-level (inter-LL) optical excitations largely enrich the magneto-absorption peaks. In general, the former are much higher than the latter, depending on the phases and amplitudes of LL wavefunctions. The absorption spectra exhibit the single- or twin-peak structures which are determined by the quantum modes, LL energy spectra and Fermion distribution. The splitting LLs, with different localization centers (2/6 and 4/6 positions in a unit cell), can generate very distinct absorption spectra. There exist extra single peaks because of LL anticrosings. AAB, AAA, ABA, and ABC stackings quite differ from one another in terms of the inter-LL category, frequency, intensity, and structure of absorption peaks. The main characteristics of LL wavefunctions and energy spectra and the Fermi-Dirac function are responsible for the configur...

  6. On high-redshift quasar absorption spectra and the Riemannian geometry of the Universe

    It is studied the observed small deviations of high-redshift quasar absorption spectra that are interpreted as a possible evidence for a variable fine structure constant. On the contrary, it was claimed that the effect could be completely attributed to the small amount of cosmic shear beyond the standard Friedmann expanding Universe

  7. Oxygen K-edge absorption spectra of small molecules in the gas phase

    Yang, B.X.; Kirz, J.; Sham, T.K.

    1986-01-01

    The absorption spectra of O/sub 2/, CO, CO/sub 2/ and OCS have been recorded in a transmission mode in the energy region from 500 to 950 eV. Recent observation of EXAFS in these molecules is confirmed in this study. 7 refs., 3 figs.

  8. Optical absorption of nanoporous silicon: quasiparticle band gaps and absorption spectra

    Shi, Guangsha; Kioupakis, Emmanouil

    2013-03-01

    Silicon is an earth-abundant material of great importance in semiconductors electronics, but its photovoltaic applications are limited by the low absorption coefficient in the visible due to its indirect band gap. One strategy to improve the absorbance is to perforate silicon with nanoscale pores, which introduce carrier scattering that enables optical transitions across the indirect gap. We used density functional and many-body perturbation theory in the GW approximation to investigate the electronic and optical properties of porous silicon for various pore sizes, spacings, and orientations. Our calculations include up to 400 atoms in the unit cell. We will discuss the connection of the band-gap value and absorption coefficient to the underlying nanopore geometry. The absorption coefficient in the visible range is found to be optimal for appropriately chosen nanopore size, spacing, and orientation. Our work allows us to predict porous-silicon structures that may have optimal performance in photovoltaic applications. This research was supported as part of CSTEC, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science. Computational resources were provided by the DOE NERSC facility.

  9. Energy structure and absorption spectra of colloidal CdS nanocrystals in gelatin matrix

    Korolev, N. V.; Smirnov, M. S.; Ovchinnikov, O. V.; Shatskikh, T. S.

    2015-04-01

    We investigate the energy structure of colloidal CdS nanocrystals by measuring the UV-vis absorption spectra. Nanocrystals were synthesized by sol-gel method in a gelatin matrix in the size range from 2.5 to 3.9 (±0.2) nm. In order to interpret the UV-vis absorption spectra we calculate the energy spectrum of electron quasi-stationary states using the model of open nanocrystal as well as the hole stationary spectrum in a two-band approach. It is shown that the main contribution to the absorption spectrum is made by interband transitions 1S3/2→1Se and 1P3/2→1Pe, and its shape is determined by the size distribution of nanoparticles. For this system the estimated values of the effective masses of the heavy hole and light hole are 1.44m0 and 0.28m0, respectively.

  10. Absorption spectra of PTCDI: A combined UV-Vis and TD-DFT study

    Oltean, Mircea; Calborean, Adrian; Mile, George; Vidrighin, Mihai; Iosin, Monica; Leopold, Loredana; Maniu, Dana; Leopold, Nicolae; Chiş, Vasile

    2012-11-01

    Absorption spectra of PTCDI (3,4,9,10-perylene-tetracarboxylic-diimide) have been investigated in chloroform, N,N'-dimethylformamide (DMF) and dimethylsulfoxide (DMSO). While no signature of assembled PTCDI molecules is observed in chloroform solution, distinct bands assigned to their aggregation have been identified in DMF and DMSO solutions. PTCDI monomers show very similar absorption patterns in chloroform and DMSO solutions. Experimental data, including the vibronic structure of the absorption spectra were explained based on the Franck-Condon approximation and quantum chemical results obtained at PBE0-DCP/6-31+G(d,p) level of theory. Geometry optimization of the first excited state leads to a nice agreement between the calculated adiabatic transition energies and experimental data.

  11. Possible spinel absorption bands in S-asteroid visible reflectance spectra

    Hiroi, T.; Vilas, F.; Sunshine, J. M.

    1994-01-01

    Minor absorption bands in the 0.55 to 0.7 micron wavelength range of reflectance spectra of 10 S asteroids have been found and compared with those of spinel-group minerals using the modified Gaussian model. Most of these S asteroids are consistently shown to have two absorption bands around 0.6 and 0.67 micron. Of the spinel-group minerals examined in this study, the 0.6 and 0.67 micron bands are most consistent with those seen in chromite. Recently, the existence of spinels has also been detected from the absorption-band features around 1 and 2 micron of two S-asteroid reflectance spectra, and chromite has been found in a primitive achondrite as its major phase. These new findings suggest a possible common existence of spinel-group minerals in the solar system.

  12. Twin-peaks absorption spectra of excess electron in ionic liquids

    The solvated electron in room temperature ionic liquids (RTILs) has been the subject of several investigations and several reports exist on its nature and absorption spectrum. These studies concluded that the solvated electron exhibits an absorption spectrum peaking in the 1000–1400 nm region; a second absorption band peaking in the UV region has been assigned to the hole or dication radicals simultaneously formed in the system. Here we report on the fate of the excess electron in the ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, P14+/NTf2− using nanosecond pulse radiolysis. Scavenging experiments allowed us to record and disentangle the complex spectrum measured in P14+/NTf2−. We identified a bi-component absorption spectrum, due to the solvated electron, the absorption maxima located at 1080 nm and around 300 nm, as predicted by previous ab-initio molecular dynamics simulations for the dry excess electron. We also measured the spectra using different ionic liquids and confirmed the same feature of two absorption peaks. The present results have important implications for the characterization of solvated electrons in ionic liquids and better understanding of their structure and reactivity. - Highlights: • The solvated electron (esol−) in the ionic liquids P14+/NTf2− was investigated. • Pulse radiolysis shows a twin-peak absorption spectrum for the esol− in P14+/NTf2−. • The absorption spectrum of the hole was measured using scavenging experiments

  13. Intervening Mg II absorption systems from the SDSS DR12 quasar spectra

    Raghunathan, Srinivasan; Campusano, Luis E; Söchting, Ilona K; Graham, Matthew J; Williger, Gerard M

    2016-01-01

    We present the catalogue of the Mg II absorption systems detected at a high significance level using an automated search algorithm in the spectra of quasars from the twelfth data release of the Sloan Digital Sky Survey. A total of 266,433 background quasars were searched for the presence of absorption systems in their spectra. The continuum modelling for the quasar spectra was performed using a mean filter. A pseudo-continuum derived using a median filter was used to trace the emission lines. The absorption system catalogue contains 39,694 Mg II systems detected at a 6.0, 3.0$\\sigma$ level respectively for the two lines of the doublet. The catalogue was constrained to an absorption line redshift of 0.35 $\\le$ z$_{2796}$ $\\le$ 2.3. The rest-frame equivalent width of the $\\lambda$2796 line ranges between 0.2 $\\le$ W$_r$ $\\le$ 6.2 \\AA. Using Gaussian-noise only simulations we estimate a false positive rate of 7.7 per cent in the catalogue. We measured the number density $\\partial N^{2796}/\\partial z$ of Mg II ab...

  14. Time variations of narrow absorption lines in high resolution quasar spectra

    Boissé, P; Prochaska, J X; Péroux, C; York, D G

    2015-01-01

    Aims. We have searched for temporal variations of narrow absorption lines in high resolution quasar spectra. A sample of 5 distant sources have been assembled, for which 2 spectra - VLT/UVES or Keck/HIRES - taken several years apart are available. Methods. We first investigate under which conditions variations in absorption line profiles can be detected reliably from high resolution spectra, and discuss the implications of changes in terms of small-scale structure within the intervening gas or intrinsic origin. The targets selected allow us to investigate the time behavior of a broad variety of absorption line systems, sampling diverse environments: the vicinity of active nuclei, galaxy halos, molecular-rich galaxy disks associated with damped Lya systems, as well as neutral gas within our own Galaxy. Results. Absorption lines from MgII, FeII or proxy species with lines of lower opacity tracing the same kind of gas appear to be remarkably stable (1 sigma upper limits as low as 10 % for some components on scal...

  15. Modeling absorption spectra for detection of the combustion products of jet engines by laser remote sensing.

    Voitsekhovskaya, Olga K; Kashirskii, Danila E; Egorov, Oleg V; Shefer, Olga V

    2016-05-10

    The absorption spectra of exhaust gases (H2O, CO, CO2, NO, NO2, and SO2) and aerosol (soot and Al2O3) particles were modeled at different temperatures for the first time and suitable spectral ranges were determined for conducting laser remote sensing of the combustion products of jet engines. The calculations were conducted on the basis of experimental concentrations of the substances and the sizes of the aerosol particles. The temperature and geometric parameters of jet engine exhausts were also taken from the literature. The absorption spectra were obtained via the line-by-line method, making use of the spectral line parameters from the authors' own high-temperature databases (for NO2 and SO2 gases) and the HITEMP 2010 database, and taking into account atmospheric transmission. Finally, the theoretical absorption spectra of the exhaust gases were plotted at temperatures of 400, 700, and 1000 K, and the impact of aerosol particles on the total exhaust spectra was estimated in spectral ranges suitable for remote sensing applications. PMID:27168298

  16. Plant phenolics and absorption features in vegetation reflectance spectra near 1.66 μm

    Kokaly, Raymond F.; Skidmore, Andrew K.

    2015-12-01

    Past laboratory and field studies have quantified phenolic substances in vegetative matter from reflectance measurements for understanding plant response to herbivores and insect predation. Past remote sensing studies on phenolics have evaluated crop quality and vegetation patterns caused by bedrock geology and associated variations in soil geochemistry. We examined spectra of pure phenolic compounds, common plant biochemical constituents, dry leaves, fresh leaves, and plant canopies for direct evidence of absorption features attributable to plant phenolics. Using spectral feature analysis with continuum removal, we observed that a narrow feature at 1.66 μm is persistent in spectra of manzanita, sumac, red maple, sugar maple, tea, and other species. This feature was consistent with absorption caused by aromatic Csbnd H bonds in the chemical structure of phenolic compounds and non-hydroxylated aromatics. Because of overlapping absorption by water, the feature was weaker in fresh leaf and canopy spectra compared to dry leaf measurements. Simple linear regressions of feature depth and feature area with polyphenol concentration in tea resulted in high correlations and low errors (% phenol by dry weight) at the dry leaf (r2 = 0.95, RMSE = 1.0%, n = 56), fresh leaf (r2 = 0.79, RMSE = 2.1%, n = 56), and canopy (r2 = 0.78, RMSE = 1.0%, n = 13) levels of measurement. Spectra of leaves, needles, and canopies of big sagebrush and evergreens exhibited a weak absorption feature centered near 1.63 μm, short ward of the phenolic compounds, possibly consistent with terpenes. This study demonstrates that subtle variation in vegetation spectra in the shortwave infrared can directly indicate biochemical constituents and be used to quantify them. Phenolics are of lesser abundance compared to the major plant constituents but, nonetheless, have important plant functions and ecological significance. Additional research is needed to advance our understanding of the spectral influences

  17. Infrared absorption spectra of anhydrous lutetium orthophosphate activated by Nd3+, Eu3+ and Er3+

    The IR absorption spectra (40Q-1200 cm-1) of LuPO4, activated by Nd3+, Eu3+, Er3+, are obtained. The introduction of active ions of r.e.e. does not cause noticeable distortions of low resolved spectra. During precise investigation of spectra with a high resolution the redistribution of the line intensities, appearance of bends, change of the shape and non-monotonous shift of absorption line position, especially noticeable when Eu3+ and Er3+ are introduced, are observed. Such behaviour of the spectra is explained by the deformation of coordination polyhedron of r.e.e. cation and the change of the force constants when it is substituted for by r.e.e. ion with a higher number of 4f-electrons. A preferable sensitivity of antisymmetric valent vibration νsub(as) (F) of the anion PO43- to the change of the active ion concentration is pointed out. Non-monotonous character of concentrational behaviour of IR spectra is connected with the complexity of interaction in ternary systems

  18. F\\"orster resonance energy transfer, absorption and emission spectra in multichromophoric systems: I. Cumulant expansions

    Ma, Jian

    2014-01-01

    We study the F\\"orster resonant energy transfer (FRET) rate in multichromophoric systems. The multichromophoric FRET rate is determined by the overlap integral of the donor's emission and acceptor's absorption spectra, which are obtained via 2nd-order cumulant expansion techniques developed in this work. We calculate the spectra and multichromophoric FRET rate for both localized and delocalized systems. (i) The role of the initial entanglement between the donor and its bath is found to be crucial in both the emission spectrum and the multichromophoric FRET rate. (ii) The absorption spectra obtained by the cumulant expansion method are quite close to the exact one for both localized and delocalized systems, even when the system-bath coupling is far from the perturbative regime. (iii) For the emission spectra, the cumulant expansion can give very good results for the localized system, but fail to obtain reliable spectra of the high excitations of a delocalized system, when the system-bath coupling is large and ...

  19. Impact of different visible light spectra on oxygen absorption and surface discoloration of bologna sausage.

    Böhner, Nadine; Rieblinger, Klaus

    2016-11-01

    The objective of this study was to evaluate the influence of several visible light spectra in various intensities on the oxygen absorption and surface color of sliced bologna. Sausage samples were stored in a gastight model packaging system and illuminated at 5°C with six single-colored LEDs covering the main part of the visible light spectrum. The initial oxygen level was set at 0.5% in order to simulate common residual oxygen amounts in conventional packaging. The oxygen absorption and the discoloration measured as changes in CIE a*-value were dependent from the applied light intensity. The color stability of bologna was differently affected by light of various wavelengths. The results show that the use of suitable LEDs with specific spectra for display illumination can help to reduce the light induced deterioration of cured sausages in retail markets. PMID:27343458

  20. Synthesis of rare earth sulfides and their UV-vis absorption spectra

    YUAN Haibin; ZHANG Jianhui; YU Ruijin; SU Qiang

    2009-01-01

    Rare earth sulfides were systematically synthesized via the sulfurization of their commercial oxide powders using CS2 gas to shorten sulfurization time, and their UV-vis absorption spectra were investigated. The appropriate sulfurization conditions were studied. For the rare earth sulfides with the same crystal structure, the sulfurization temperature showed increasing tendency with the decrease of rare earth element atomic radii. The UV-vis absorption spectra of rare earth sulfides did not depend on the crystal structure of rare earth sulfides, but on the 4f electronic structure of rare earth element. The data showed that the optical band gaps of rare earth sulfides were irregular, and the values ranged from 1.65 to 3.75 eV.

  1. Optical absorption spectra of mercury centres in KCl and NaCl

    Optical absorption spectra of KCl and NaCl monocrystals doped with Hg2Cl2 were recorded at room temperature before and after 60Co #betta#-irradiation and F-light bleaching. It is concluded that gamma irradiation produces all types of Hg centres, that the Hg0 centres grow linearly with time of F-light bleaching, and that F-light bleaching enhances all the bands due to Hg centres

  2. Forest of absorption lines in quasar spectra and the structure of the Universe

    The problem of the ''forest'' at absorption lines in the spectra of quasars is discussed in the frame of the A-theory of formation and evolution of the structure of the Universe. It is assumed that the hidden mass is connected with neutrino like particles (possibly instable) with a rest mass of the order of 60-100 eV. An observational test for the hypothesis proposed is discussed

  3. Synthesis, absorption spectra and semiempiric calculations on the photochromism of arylmercuric dithizonate complexes

    S. A. Mostafa

    1999-01-01

    Full Text Available A series of arylmercuric dithizonate complexes have been synthesized and characterized. Optical spectra of dissolved and pure compounds show transition energies around 480 nm which have been rationalized by semiempiric PM3 calculations. All complexes show a pronounced photochromism. The calculations also account for the observed blue absorption of the metastable species when an underlying geometric arrangement according to the proposal of Meriwether's is assumed.

  4. Source brightness fluctuation correction of solar absorption Fourier Transform mid infrared spectra

    T. Ridder

    2011-01-01

    Full Text Available Solar absorption Fourier Transform infrared spectrometry is considered a precise and accurate method for the observation of trace gases in the atmosphere. The precision and accuracy of such measurements are dependent on the stability of the light source. Fluctuations in the source brightness reduce the precision and accuracy of the trace gas concentrations, but cannot always be avoided. Thus, a strong effort is made within the community to reduce the impact of source brightness fluctuations by applying a correction on the spectra following the measurements. So far, it could be shown that the precision and accuracy of CO2 total column concentrations could be improved by applying a source brightness fluctuation correction to spectra in the near infrared spectral region.

    The analysis of trace gas concentrations obtained from spectra in the mid infrared spectral region is fundamental. However, spectra below 2000 cm−1 are generally considered uncorrectable, if they are measured with a MCT detector. Such measurements introduce an unknown offset to MCT interferograms, which prevents a source brightness fluctuation correction.

    Here, we show a method of source brightness fluctuation correction, which can be applied on spectra in the whole infrared spectral region including spectra measured with a MCT detector. We present a solution to remove the unknown offset in MCT interferograms allowing MCT spectra for an application of source brightness fluctuation correction. This gives an improvement in the quality of MCT spectra and we demonstrate an improvement in the retrieval of O3 profiles and total column concentrations.

    For a comparison with previous studies, we apply our source brightness fluctuation correction method on spectra in the near infrared spectral region and show an improvement in the retrieval of CO2 total column concentrations.

  5. Study on the interaction between diphenhydramine and erythrosin by absorption, fluorescence and resonance Rayleigh scattering spectra

    TANG XiaoLing; LIU ZhongFang; LIU ShaoPu; HU XiaoLi

    2007-01-01

    In pH 4.5 Britton-Robinson (BR) buffer solution, erythrosin (ET) can react with diphenhydramine (DP) to form a 1:1 ion-association complex, which not only results in the change of the absorption spectra, but also results in the great enhancement of resonance Rayleigh scattering (RRS) and the quenching of fluorescence. Furthermore, a new RRS spectrum will appear, and the maximum RRS wavelength was located at about 580 nm.In this work, the spectral characteristics of the absorption, fluorescence and RRS, the optimum conditions of the reaction and the properties of an analytical chemistry were investigated. A sensitive, simple and new method for the determination of DP by using erythrosin as a probe has been developed. The detection limits for DP were 0.0020 μg/mL for RRS method, 0.088 μg/mL for absorption method and 0.094 μg/mL for fluorophotometry. There was a linear relationship between the absorbance, RRS and fluorescence intensities and the drug concentration in the range of 0.0067-2.0, 0.29-6.4 and 0.31-3.2 μg/mL, respectively. The effects of the interaction of diphenhydramine and erythrosin on the absorption, fluorescence and resonance Rayleigh scattering spectra were discussed. In light polarization experiment, the polarization of RRS at maximum wavelength was measured to be P = 0.9779, and it revealed that the RRS spectrum of DP-ET complex consists mostly of resonance scattering and few resonance fluorescence. In this study, enthalpy of formation and mean polarizability were calculated by AM1 quantum chemistry method. In addition, the reaction mechanism and the reasons for the enhancement of scattering spectra and the energy transfer between absorption, fluorescence and RRS were discussed.

  6. X-ray absorption and selectively excited X-ray emission spectra of atenolol and nadolol

    Full text: The biological function of a drug given by the oral route is ruled by its degree of absorption in the gastrointestinal tract. These absorption characteristics (dissolution, solubility, permeability, metabolism) of the drug are time consuming and expensive to investigate experimentally. The predictive power of traditional theoretical models is quite limited. This is especially so for solubility, where a model predicting values within one order of magnitude of the experimentally determined solubility is accepted by the research field. Aiming at a more detailed understanding of drug solubility, we are carrying out X-ray absorption and X-ray emission spectroscopy on a series of pharmaceutical model substances in solid form and in water solution. Changes in local geometry and electronic structure primarily associated with changes in the way the drug molecules are hydrogen bonded to surrounding molecules are directly reflected in the spectra. Here we present and analyze the spectra of two solid β-adrenoreceptors, atenolol and nadolol, at the carbon, nitrogen and oxygen K edges. Special attention is given to the influence on the spectra of hydrogen bonding. An increased understanding of hydrogen bonding is essential for improving solubility models

  7. Modeling of multi-exciton transient absorption spectra of protochlorophyllide aggregates in aqueous solution.

    Sytina, Olga A; Novoderezhkin, Vladimir I; van Grondelle, Rienk; Groot, Marie Louise

    2011-11-01

    Protochlorophyllide (Pchlide) is a natural porphyrin, a precursor of chlorophyll, synthesized by plants for its photosynthetic apparatus. The pigment spontaneously forms aggregates when dissolved in neat water solution. We present here calculations of the transient absorption spectra and its comprising components (ground-state bleach, stimulated emission, and excited-state absorption) for a strongly excitonically coupled linear chain of four Pchlide chromophores, using exciton theory with phenomenological Gaussian line shapes and without energetic disorder. A refined multiexciton model that includes static disorder is applied to fit the experimental power-dependent transient absorption spectra of aqueous protochlorophyllide and the kinetics for delay times up to 20 ps after photoexcitation. We show that population up to the 4-exciton manifold is sufficient to explain the pronounced saturation of the bleaching and the shape changes in the instantaneous, t = 0.2 ps transient spectra when the pulse energy is increased from 10 to 430 nJ per pulse. The decay of the multiexciton manifold is relatively slow and is preceded by a spectroscopically distinct process. We suggest that the exciton states in the Pchlide aggregates are mixed with charge-transfer states (CTS) and that the population and repopulation of the CTS coupled to the exciton states explains the relatively slow decay of the multiexciton manifold. The relevance of our results to the optical properties and dynamics of natural photosynthetic complexes and the possible physical origin of CTS formation are discussed. PMID:21936513

  8. UV Absorption and Luminescence Spectra of [2.2]Paracyclophane Phenyl Derivatives

    Nurmukhametov, R. N.; Shapovalov, A. V.; Antonov, D. Yu.

    2016-03-01

    UV absorption, fluorescence emission and excitation, and fluorescence excitation synchronous scanning spectra at 298 K and fluorescence and phosphorescence spectra at 77 K were measured for solutions of 4-phenyl- ( I) and 4,12-( II), 4,15- ( III), and 4,16-diphenyl derivatives ( IV) of [2.2]paracyclophane. Analysis of absorption spectra shows that they are determined by two types of chromophores (biphenyl and paracyclophane). It was shown that their weak long wavelength band (310-340 nm) and fluorescence band are governed by the same electron transition from the ground to an excimer-like excited state, as in the case of the unsubstituted macrocycle. Phenyl substitution shows only a weak influence on the energy of this transition. Strong absorption bands of I- IV at 230-310 nm originate from electronic transitions of biphenyl groups in these molecules. The strong bands of isomeric II- IV (with two biphenyl chromophores) differ significantly. It was supposed that this phenomenon was caused by different resonance interaction between electron oscillators (transitions) of the two biphenyl chromophores leading to different splitting of their excited states.

  9. Near infrared cavity enhanced absorption spectra of atmospherically relevant ether-1, 4-Dioxane

    Chandran, Satheesh; Varma, Ravi

    2016-01-01

    1, 4-Dioxane (DX) is a commonly found ether in industrially polluted atmosphere. The near infrared absorption spectra of this compound has been recorded in the region 5900-8230 cm- 1 with a resolution of 0.08 cm- 1 using a novel Fourier transform incoherent broadband cavity-enhanced absorption spectrometer (FT-IBBCEAS). All recorded spectra were found to contain regions that are only weakly perturbed. The possible combinations of fundamental modes and their overtone bands corresponding to selected regions in the measured spectra are tabulated. Two interesting spectral regions were identified as 5900-6400 cm- 1 and 8100-8230 cm- 1. No significant spectral interference due to presence of water vapor was observed suggesting the suitability of these spectral signatures for spectroscopic in situ detection of DX. The technique employed here is much more sensitive than standard Fourier transform spectrometer measurements on account of long effective path length achieved. Hence significant enhancement of weaker absorption lines above the noise level was observed as demonstrated by comparison with an available measurement from database.

  10. Terahertz absorption spectra of 8-hydroxyquinoline and its some metal complexes

    Liu, Guifeng; Ma, Shihua; Zhao, Hongwei; Ji, Te; Zhang, Zengyan; Wang, Wenfeng

    2009-11-01

    The room temperature terahertz (THz) absorption spectra of 8-hydroxyquinoline (8HQ) and tris(8-hydroxyquinolino)aluminum, bis-(8-hydroxyquinolinato)zinc and copper 8-hydroxyquinoline were clearly measured from 0.3 to 1.8 THz. 8HQ has absorption peaks which occur at 1.02, 1.48, and 1.77 THz. Density functional theory (DFT) was used to predict the vibration frequencies of 8HQ in the frequency range 0-10 THz. Metal complexes have various absorption peaks in the THz region, which may be related to different metal ions and used to distinguish them. These results show that THz-TDS are sensitive tools for characterization of metal complexes.

  11. Absorption Spectra of Ni and Co Nanoparticles using Density Functional Theory

    Metal nanoparticles (NPs) demonstrate excellent electronic properties due to quantum confinement effects and have tremendous applications in catalysts, optics, single-electron devices, bio-chemical sensors, etc. We propose quantum mechanics method for the calculation of absorption spectra of conduction electrons of some transition metal NPs using time-independent Schrodinger equation and approximate the solution by density functional theory. The total energy functional is obtained from the ground-state energy functional of Thomas-Fermi-Dirac- Weizsaecker atomic system. The absorption function was derived and replaced the density function in the final Euler-Lagrange equation. The total energy functional can then be computed numerically for isolated Ni and Co NPs having fcc lattice structure and different nano sizes. The results show a red-shift absorption peak increase with increasing diameter of nanosphere correspond to the number of atoms required to form nanoparticles of respective sizes. (author)

  12. Decoupling multimode vibrational relaxations in multi-component gas mixtures: Analysis of sound relaxational absorption spectra

    Zhang Ke-Sheng; Wang Shu; Zhu Ming; Ding Yi; Hu Yi

    2013-01-01

    Decoupling the complicated vibrational-vibrational (V-V) coupling of a multimode vibrational relaxation remains a challenge for analyzing the sound relaxational absorption in multi-component gas mixtures.In our previous work [Acta Phys.Sin.61 174301 (2012)],an analytical model to predict the sound absorption from vibrational relaxation in a gas medium is proposed.In this paper,we develop the model to decouple the V-V coupled energy to each vibrationaltranslational deexcitation path,and analyze how the multimode relaxations form the peaks of sound absorption spectra in gas mixtures.We prove that a multimode relaxation is the sum of its decoupled single-relaxation processes,and only the decoupled process with a significant isochoric-molar-heat can be observed as an absorption peak.The decoupling model clarifies the essential processes behind the peaks in spectra arising from the multimode relaxations in multi-component gas mixtures.The simulation validates the proposed decoupling model.

  13. The high resolution vacuum ultraviolet absorption spectra of the group VI dihydrides and deuterides Rydberg series

    Mayhew, C A

    1984-01-01

    The high resolution absorption spectra of the important group VI dihydrides and deuterides in the vacuum ultraviolet below, and up to, their first ionisation potentials are presented. These spectra were recorded using synchrotron radiation as the background light source in conjunction with a 3m normal incidence vacuum spectrograph, equipped with holographic gratings. Due to the nature of the originating orbital for the majority of optical transitions in the VUV well developed Rydberg series are observed. One particular series can be followed up to fairly high n, so that accurate values of the first ionisation potential are determined. The identifications of the Rydberg series are made from arguments relating to their oscillator strengths, quantum defects, symmetries and from comparisons with the spectra of the corresponding united atoms i.e. the inert gases. Examples of the symmetry assignments for Rydberg series from rotational band contour analyses of the lower Rydberg members for the H sub 2 S, H sub 2 Se ...

  14. Infrared absorption spectra of transition metals-doped soda lime silica glasses

    Infrared (IR) absorption spectra of some prepared undoped and transition metals-doped soda-lime-silicate glasses have been studied in the region of 400-4000 cm-1. IR spectra were analyzed to determine and differentiate the various vibrational modes by applying a deconvolution method to the IR spectra. Although the first sight reveals close similarity between the different transition metal- (TM) doped samples; careful inspection indicates some minor differences depending on the type of TM ions. These observed data are correlated with similar energy of the 3d orbitals of TM atoms in the neutral state and when the atoms are ionized, the 3d orbitals becomes more stable than the 4 s orbitals.

  15. Absorption features in the spectra of X-ray bursting neutron stars

    Rauch, Thomas; Werner, Klaus

    2008-01-01

    The discovery of photospheric absorption lines in XMM-Newton spectra of the X-ray bursting neutron star in EXO0748-676 by Cottam and collaborators allows us to constrain the neutron star mass-radius ratio from the measured gravitational redshift. A radius of R=9-12km for a plausible mass range of M=1.4-1.8Msun was derived by these authors. It has been claimed that the absorption features stem from gravitationally redshifted (z=0.35) n=2-3 lines of H- and He-like iron. We investigate this identification and search for alternatives. We compute LTE and non-LTE neutron-star model atmospheres and detailed synthetic spectra for a wide range of effective temperatures (effective temperatures of 1 - 20MK) and different chemical compositions. We are unable to confirm the identification of the absorption features in the X-ray spectrum of EXO0748-676 as n=2-3 lines of H- and He-like iron (Fe XXVI and Fe XXV). These are subordinate lines that are predicted by our models to be too weak at any effective temperature. It is m...

  16. Vibronic bandshape of the absorption spectra of dibenzoylmethanatoboron difluoride derivatives: analysis based on ab initio calculations.

    Rukin, Pavel S; Freidzon, Alexandra Ya; Scherbinin, Andrei V; Sazhnikov, Vyacheslav A; Bagaturyants, Alexander A; Alfimov, Michael V

    2015-07-14

    The nature of absorption bandshapes of dibenzoylmethanatoboron difluoride (DBMBF2) dye substituted in ortho-, meta-, and para-positions of the phenyl ring is investigated using DFT and TDDFT with the range-separated hybrid CAM-B3LYP functional and the 6-311G(d,p) basis set. The solvent effects are taken into account within the polarized continuum model. The vibronic bandshape is simulated using a time-dependent linear coupling model with a vertical gradient approach through an original code. For flexible chromophores, the spectra of individual conformers are summed up with Boltzmann factors. It is shown that the long-wavelength absorption bandshape of DBMBF2 derivatives is determined by three factors: the relative statistical weights of conformers with different electronic absorption patterns, the relative position and intensity of the second low-energy electronic transition, and the vibronic structure of individual electronic peaks. The latter is governed by the relationship between the hard vibrational modes, which contribute to vibronic progression, and soft modes, which provide broadening of the peaks. The simulated spectra of the dyes in the study are generally consistent with the available experimental data and explain the observed spectral features. PMID:26062782

  17. X-ray-absorption spectra in KrF2 and FeCl2: theory

    Theoretical x-ray-absorption near-edge structure (XANES) and extended x-ray-absorption fine structure (EXAFS) of molecular and crystalline KrF2 and gas-phase FeCl2 have been obtained by using a modified Xα scattered-wave procedure. EXAFS calculations are made in the single-scattering approximation. Effects of multiple scattering near the absorption edge have been investigated by comparing predicted XANES and EXAFS spectra in the near-edge region. Two exchange-correlation potentials, Xα and energy-dependent Dirac (ED), were incorporated in the EXAFS calculations. Comparison between experimental and theoretical results confirm that the ED potential is more valid for EXAFS spectra. Molecular field splitting as well as resonance coupling were demonstrated by comparing the theoretical XANES of the isolated KrF2 molecule to that of FeCl2. The single-particle XANES calculation of molecular FeCl2 is compared with the experimental crystalline FeCl2 results of Stern. 37 references, 8 figures, 1 table

  18. Optical absorption spectra of semiconductors and insulators: ab initio calculation of many-body effects

    A method for the inclusion of self-energy and excitonic effects in first-principle calculations of absorption spectra, within the state-of-the-art plane wave pseudopotential approach, is presented. Starting from a ground state calculation, using density functional theory (DFT) in the local density approximation (LDA), we correct the exchange-correlation potential of DFT-LDA with the self-energy applying Hedin's GW approximation to obtain the physical quasiparticles states. The electron-hole interaction is treated solving an effective two-particle equation, which we derive from Hedin's coupled integral equations, leading to the fundamental Bethe-Salpeter equation in an intermediate step. The interaction kernel contains the screened electron-hole Coulomb interaction and the electron-hole exchange effects, which reflect the microscopic structure of the system and are thus also called local-field effects. We obtain the excitonic eigenstates through diagonalization. This allows us a detailed analysis of the optical properties. The application of symmetry properties enables us to reduce the size of the two-particle Hamiltonian matrix, thus minimizing the computational effort. We apply our method to silicon, diamond, lithium oxide and the sodium tetramer. Good agreement with experiment is obtained for the absorption spectra of Si and diamond, the static dielectric constant of diamond, and for the onset of optical absorption of Li2O due to discrete bound excitons. We discuss various approximations of our method and show the strong mixing of independent particle transitions to a bound excitonic state in the Na4 cluster. The influence of ground state calculations on optical spectra is investigated under particular consideration of the pseudopotential generation and we discuss the use of different Brillouin zone point sampling schemes for spectral calculations. (author)

  19. Absorption Spectra of a Three-Level Atom Embedded in a PBG Reservoir

    ZHANG Ke; ZHANG Han-Zhuang

    2007-01-01

    We introduce the 'decay rate' terms into the density matrix equations of an atom embedded in a photonic band gap (PSG)reservoir successfully.By utilizing the master equations,the probe absorption spectra and the refractivity properties of a three-level atom in the PBG reservoir are obtained.The interaction between the atom and the PBG reservoir as well as the effects of the quantum interference on the absorption of the atom has also been taken into account.It is interesting that two different types of the anomalous dispersion relations of refractivity are exhibited in one dispersion line.The methodology used here can be applied to theoretical investigation of quantum interference effects of other atomic models embedded in a PBG reservoir.

  20. Multielectron excitations in x-ray absorption spectra of Rb and Kr

    In the K-edge x-ray absorption of rubidium vapour and gaseous krypton, comprehensive spectra of collective excitations down to the relative probability of 5x10-5 are extracted. After removal of the asymptotic Victoreen trend, the region ∼100 eV above the edge exhibits a steep decrease of the absorption coefficient attributed to core relaxation and post-collision interaction in the Auger decay. With an exponential model for the decrease, the entire spectrum of multielectron excitations is recognized as a succession of consecutive resonant, shake-up and shake-off channels. They can be identified as coexcitations of electrons from successively deeper subshells, from 5s down to 3s. The identification of excited states is aided by a quantitative modelling of subshell contributions and by natural-width deconvolution. The valence and subvalence coexcitations are shown to follow the pattern of the lighter homologues potassium and argon. (author)

  1. Index of Refraction and Absorption Coefficient Spectra of Paratellurite in the Terahertz Region

    Unferdorben, Márta; Buzády, Andrea; Hebling, János; Kiss, Krisztián; Hajdara, Ivett; Kovács, László; Péter, Ágnes; Pálfalvi, László

    2016-07-01

    Index of refraction and absorption coefficient spectra of pure paratellurite (α-TeO2) crystal as a potential material for terahertz (THz) applications were determined in the 0.25-2 THz frequency range at room temperature by THz time domain spectroscopy (THz-TDS). The investigation was performed with beam polarization both parallel (extraordinary polarization) and perpendicular (ordinary polarization) to the optical axis [001] of the crystal. Similarly to the visible spectral range, positive birefringence was observed in the THz range as well. It was shown that the values of the refractive index for extraordinary polarization are higher and show significantly larger dispersion than for the ordinary one. The absorption coefficient values are also larger for extraordinary polarization. The measured values were fitted by theoretical curves derived from the complex dielectric function containing independent terms of Lorentz oscillators due to phonon-polariton resonances. The results are compared with earlier publications, and the observed significant discrepancies are discussed.

  2. Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB

    Rüger, Robert; Lu, You; Frenzel, Johannes; Heine, Thomas; Visscher, Lucas

    2014-01-01

    During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small and medium-sized molecules. At the heart of these methods is the solution of an eigenvalue equation in the space of single-orbital transitions, whose quickly increasing number makes such calculations costly if not infeasible for larger molecules. This is especially true for time-dependent density functional tight binding (TD-DFTB), where the evaluation of the matrix elements is sufficiently cheap so that relatively large systems can be studied. We propose to do an oscillator strength based truncation of the single-orbital transition space to reduce the computational effort of TD-DFTB based absorption spectra calculations. We show that even a sizeable truncation does not destroy the principal features of the absorption spectrum, while naturally avoiding the unnecessary calculation of excitations with small oscillator strengths. We argue that the re...

  3. Dielectric tensor of tetracene single crystals: the effect of anisotropy on polarized absorption and emission spectra.

    Tavazzi, S; Raimondo, L; Silvestri, L; Spearman, P; Camposeo, A; Polo, M; Pisignano, D

    2008-04-21

    The full UV-visible dielectric tensor and the corresponding directions of the principal axes of triclinic tetracene crystals are reported as deduced either by polarized absorption and ellipsometry measurements or by calculations based on the molecular and crystallographic data. The results allow the attribution of the polarized bands observed in both absorption and photoluminescence emission spectra. In particular, the spectral line shape and polarization of the emission are found to depend on the sample thickness, and the effect is attributed to the modification of the state of polarization of the emitted light during its propagation inside the crystal. Indeed, the directions of polarization of the lowest optical transitions and the directions of the principal axes of the dielectric tensor are demonstrated not to coincide, in contrast to the assumptions typically made in the literature, thus causing the mixed transverse/longitudinal character of light propagation. PMID:18433260

  4. Collision-induced absorption (CIA) spectra and ground-state potentials of inert gas mixtures

    Collision-induced absorption spectra of the rare gas systems He-Ne, He-Ar, He-Kr, He-Xe, Ne-Kr, Ne-Xe, Ar-Kr and Ar-Xe at different temperatures with the pressure second virial coefficients, viscosity and thermal conductivity have been used for deriving the empirical models of the induced dipole moment and the interaction potential. Theoretical zeroth, first and second moments of the binary spectra using various models for the induced dipole moment and interatomic potential are compared with the experimental values performed by the groups of Marteau, Bosomworth, Bucktoyarova, Bar-Ziv, Ryzhov and Frommhold. In addition, mixture diffusion coefficients and isotopic thermal factors calculated for these models are compared with experimental ones. The results show that these models are the most accurate models reported to date for these mixtures.

  5. Pressure dependence of Hexanitrostilbene Raman/ electronic absorption spectra to validate DFT EOS

    Farrow, Darcie; Alam, Kathleen; Martin, Laura; Fan, Hongyou; Kay, Jeffrey; Wixom, Ryan

    2015-06-01

    Due to its thermal stability and low vapor pressure, Hexanitrostilbene (HNS) is often used in high-temperature or vacuum applications as a detonator explosive or in mild detonating fuse. Toward improving the accuracy of the equation of state used in hydrodynamic simulations of the performance of HNS, we have measured the Raman and electronic absorption spectra of this material under static pressure in a diamond anvil cell. Density functional theory calculations were used to simulate the pressure dependence of the Raman/Electronic spectra along the Hugoniot and 300K isotherm for comparison and to aid in interpreting the data. We will discuss changes in the electronic structure of HNS under pressure, validation of a DFT predicted equation of state (EOS), and using this data as a basis for understanding future pulsed Raman measurements on dynamically compressed HNS samples.

  6. Solvent effect on electronic absorption spectra of cyclohex-1-enylcarboxylic and 2-methylcyclohex-1-enylcarboxylic acids

    VERA V. KRSTIC

    2000-06-01

    Full Text Available The ultraviolet absorption spectra of cyclohex-1-enylcarboxylic acid and 2-methylcyclohex-1-enylcarboxylic acid were determined in six protic and nine aprotic solvents in the wavelength range from 200 to 400 nm. The position of the lmax of the two examined acids showed that the ultraviolet absorption maximums of cyclohex-1-enylcarboxylic acid were at consistently longer wavelengths in protic solvents than those of methylcyclohex-1-enylcarboxylic acid. The opposite was true in aprotic solvents. In order to explain the obtained results, the ultraviolet absorption frequencies of the electronic transitions in the carboxy carbonyl group of the examined acids were correlated using a total solvatochromic equation of the form: n = n0 + sp* + aa + bb, where p* is a measure of the solvent polarity, b represents the scale of solvent hydrogen bond acceptor basicities and a represents the scale of solvent hydrogen bond donor acidities. The correlation of the spectroscopic data was carried out by means of multiple linear regression analysis. The opposing solvent effects on the ultraviolet absorption maximums of the two examined acids were discussed.

  7. Absorption and fluorescence spectra of gallium phosphide(GaP) nanoparticles

    YUE Long-yi; ZHANG Zhao-chun; CHEN Xu

    2006-01-01

    The optical absorption spectrum ranging from 200 to 800 nm and fluorescence spectra ranging from 300 to 650 nm of GaP nanoparticles at room temperature were reported. From the optical absorption spectrum it is inferred that the GaP nanoparticles exhibit a direct transition of about 410 nm (3.02 eV) and an indirect transition around 480 nm (2.58 eV). In addition, an absorption peak at about 308 nm (4.02 eV) corresponding to the direct transition at higher energy was observed. The absorption peak was attributed to the transition from the spin-orbit-split valence band to the lowest conduction band along the A direction. By observing the fluorescence of the GaP nanoparticles, it follows that multiple emission bands corresponding to the violet, blue, and yellow light are shown peaking at about 400.4-414.1 nm (3.097-2.994 eV), 450.1-466.8 nm (2.755-2.656 eV), and 582.4 nm (2.129 eV),respectively. The violet and blue light emissions are ascribed to the direct and indirect transitions from conduction band to valence band of the GaP nanoparticles. As to the weak yellow emission, it may be attributed to the radiative recombination from defect centers. The spin-orbit-splitting of the GaP nanoparticles is determined as about 100 meV.

  8. IR absorption and surface-enhanced Raman spectra of the isoquinoline alkaloid berberine

    Strekal', N. D.; Motevich, I. G.; Nowicky, J. W.; Maskevich, S. A.

    2007-01-01

    We present the IR absorption and surface-enhanced Raman scattering (SERS) spectra of the isoquinoline alkaloid berberine adsorbed on a silver hydrosol and on the surface of a silver electrode for different potentials. Based on quantum chemical calculations, for the first time we have assigned the vibrations in the berberine molecule according to vibrational mode. The effect of the potential of the silver electrode on the geometry of sorption of the molecule on the surface is considered, assuming a short-range mechanism for enhancement of Raman scattering.

  9. Modulated microwave absorption spectra from Josephson junctions on a scratched niobium wire

    Modulated microwave absorption (MMA) spectra from Josephson junction formations on a scratched Nb wire have been studied at 9.3 GHz and 4 K. The peak-to-peak separation, δH of the Josephson lines was found to vary linearly with P1/2, where P is the applied microwave power, in contrast to a recent interpretation of junction formation in pressed lead pieces by Rubins, Drumheller, and Trybula. The interpretation of the MMA data on Nb are given in terms of the theory of Vichery, Beuneu, and Lejay for superconducting loops containing weak links. copyright 1997 The American Physical Society

  10. Atomic calculations and search for variation of the fine-structure constant in quasar absorption spectra

    Dzuba, V. A.; Flambaum, V. V.

    A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods which allow to perform calculations for atoms or ions with different electron structure and which cover practically all periodic table of elements is discussed. Critical compilation of the results of the calculations as well as a review of the most recent results of the analysis are presented.

  11. Atomic calculations and search for variation of the fine structure constant in quasar absorption spectra

    Dzuba, V A

    2008-01-01

    A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods which allow to perform calculations for atoms or ions with different electron structure and which cover practically all periodic table of elements is discussed. Critical compilation of the results of the calculations as well as a review of the most recent results of the analysis are presented.

  12. Electronic properties and absorption spectra of ZnSnP2 using mBJ potential

    We present the energy bands and density of states of ZnSnP2 using full potential linearized augmented plane wave method with modified Becke Johnson potential. It is found that this compound has a direct band gap of about 2.01 eV at Γ point, which originates from the energy difference between P-3p and Sn-5s states. In addition, we have also calculated absorption spectra in the solar energy range and compared it with that of bulk Si to explore the applicability of ZnSnP2 in photovoltaic and optoelectronic devices

  13. Decay heat and anti-neutrino energy spectra in fission fragments from total absorption spectroscopy

    Rykaczewski, Krzysztof

    2015-10-01

    Decay studies of over forty 238U fission products have been studied using ORNL's Modular Total Absorption Spectrometer. The results are showing increased decay heat values, by 10% to 50%, and the energy spectra of anti-neutrinos shifted towards lower energies. The latter effect is resulting in a reduced number of anti-neutrinos interacting with matter, often by tens of percent per fission product. The results for several studied nuclei will be presented and their impact on decay heat pattern in power reactors and reactor anti-neutrino physics will be discussed.

  14. Infrared absorption spectra of Tb3+-ions in Bi2TeO5 single crystal

    Bismuth tellurite Bi2TeO5 (BTO) is a photorefractive crystal with special capability of self-fixing hologram recording. Single crystals of BTO:Tb were grown by the Czochralski technique. Five infrared transitions were identified and analyzed in the high resolution absorption spectra from the 7F6 ground state to the 7F4, 7F3, 7F2, 7F1, and 7F0 manifolds together with their Stark components. The features of the Tb3+ transitions are in accordance with the single site Tb substitution to one of the slightly different Bi-site.

  15. Appraisal of Surface Hopping as a Tool for Modeling Condensed Phase Linear Absorption Spectra.

    Petit, Andrew S; Subotnik, Joseph E

    2015-09-01

    Whereas surface hopping is usually used to study populations and mean-field dynamics to study coherences, in two recent papers, we described a procedure for calculating dipole-dipole correlation functions (and therefore absorption spectra) directly from ensembles of surface hopping trajectories. We previously applied this method to a handful of one-dimensional model problems intended to mimic the gas phase. In this article, we now benchmark this new procedure on a set of multidimensional model problems intended to mimic the condensed phase and compare our results against other standard semiclassical methods. By comparison, we demonstrate that methods that include only dynamical information from one PES (the standard Kubo approaches) exhibit large discrepancies with the results of exact quantum dynamics. Furthermore, for model problems with nonadiabatic excited state dynamics but no quantized vibrational structure in the spectra, our surface hopping approach performs comparably to using Ehrenfest dynamics to calculate the electronic coherences. That being said, however, when quantized vibrational structures are present in the spectra but the electronic states are uncoupled, performing the dynamics on the mean PES still outperforms our present method. These benchmark results should influence future studies that use ensembles of independent semiclassical trajectories to model linear as well as multidimensional spectra in the condensed phase. PMID:26575927

  16. X-Ray Absorption Near Edge Structure Spectra as a basis for the speciation of lead

    For this study several inorganic lead (II) compounds were measured at the Pb-L3-(13035 eV), L1- (15860 eV) and M5- (2484 eV) edge using X-Ray Absorption Near Edge Structure Spectroscopy (XANES) to determine experimentally which edge is most sensitive to the coordination environment. Each edge probes a different electronic configuration because of the selection rules and has a different resolution because of life-time broadening. Pb-L1-XANES spectra are only sensitive to the first coordination shell. Pb-M5-XANES spectra show a better energy resolution which is due to decreased lifetime broadening, but the pure lead spectra are also sensitive only to the first coordination shell. Spectra at the Pb-L3-edge show the highest sensitivity: differences in coordination out to the third shell could be distinguished. Therefore, even though Pb-L1- and M5-edges have some advantages, because of physical conditions compared to the L3-edge, these advantages do not result in increased sensitivity.

  17. Extracting interstellar diffuse absorption bands from cool star spectra: Application to bulge clump giants in Baade's window

    Chen, Hui-Chen; Babusiaux, Carine; Puspitarini, Lucky; Bonifacio, Piercarlo; Hill, Vanessa

    2012-01-01

    Interstellar diffuse bands are usually extracted from hot star spectra because they are characterized by smooth continua. It introduces a strong limitation on the number of available targets, and reduces potential studies of the IS matter and the use of absorptions for cloud mapping. We have developed a new automatic fitting method appropriate to interstellar absorptions in spectra of cool stars that possess stellar atmospheric parameters. We applied this method to the extraction of three DIBs in high resolution VLT FLAMES/GIRAFFE spectra of red clump stars from the bulge. By combining all stellar synthetic spectra, HITRAN-LBLRTM atmospheric transmission spectra and diffuse band empirical absorption profiles, we determine the 6196, 6204, and 6284 A DIB strength toward the 219 target stars and discuss the sources of uncertainties. In order to test the sensitivity of the DIB extraction, we intercompare the three results and compare the DIB equivalent widths with the reddening derived from an independent extinct...

  18. Transient absorption and luminescence spectra of K9 glass at sub-damage site by ultraviolet laser irradiation

    Highlights: • Transient absorption and luminescence spectra at sub-damage site of K9 glass by laser irradiation at 355 nm are presented. • As the energy density increases to 2.54 J/cm2, the absorption intensity reaches to about 0.2. • The mechanism of two-photon ionization mainly plays a critical role at sub-damage site. • Intensity of Raman spectra is very high at low energy density and decreased with respect to high energy density. -- Abstract: Transient absorption and luminescence spectra at sub-damage site of K9 glass by laser irradiation at 355 nm are presented. The dependence of transient absorption on laser energy and number of pulses was investigated. As the energy density increases to 2.54 and 3.18 J/cm2, the transient absorption intensity reaches to about 0.20 range from 400 to 480 nm. With the increase of number of pulses the process of residual absorption appears, which can be used to explain the fatigue effect of K9 glass. The defects in K9 glass were investigated by fluorescence and Raman spectra. The fluorescence band centered at about 410 nm is attributed to oxygen deficiency centers. The mechanism of two-photon ionization plays a critical role at sub-damage site. Compared to the Raman spectra of pristine site, intensity of Raman spectra is very high at a lower energy density, while it decreased at a higher energy density

  19. Gas phase UV and IR absorption spectra of CxF2x+1CHO (x=1-4)

    Hashikawa, Y; Kawasaki, M; Waterland, RL;

    2004-01-01

    The UV and IR spectra of CxF2x+1 CHO (x = 1-4) were investigated using computational and experimental techniques. CxF2x+1CHO (x = 1-4) have broad UV absorption features centered at 300-310 nm. The maximum absorption cross-section increases significantly and shifts slightly to the red with increas...

  20. Identifying Student and Teacher Difficulties in Interpreting Atomic Spectra Using a Quantum Model of Emission and Absorption of Radiation

    Savall-Alemany, Francisco; Domènech-Blanco, Josep Lluís; Guisasola, Jenaro; Martínez-Torregrosa, Joaquín

    2016-01-01

    Our study sets out to identify the difficulties that high school students, teachers, and university students encounter when trying to explain atomic spectra. To do so, we identify the key concepts that any quantum model for the emission and absorption of electromagnetic radiation must include to account for the gas spectra and we then design two…

  1. Fullerene-Based Photoactive Layers for Heterojunction Solar Cells: Structure, Absorption Spectra and Charge Transfer Process

    Yuanzuo Li

    2014-12-01

    Full Text Available The electronic structure and optical absorption spectra of polymer APFO3, [70]PCBM/APFO3 and [60]PCBM/APFO3, were studied with density functional theory (DFT, and the vertical excitation energies were calculated within the framework of the time-dependent DFT (TD-DFT. Visualized charge difference density analysis can be used to label the charge density redistribution for individual fullerene and fullerene/polymer complexes. The results of current work indicate that there is a difference between [60]PCBM and [70]PCBM, and a new charge transfer process is observed. Meanwhile, for the fullerene/polymer complex, all calculations of the twenty excited states were analyzed to reveal all possible charge transfer processes in depth. We also estimated the electronic coupling matrix, reorganization and Gibbs free energy to further calculate the rates of the charge transfer and the recombination. Our results give a clear picture of the structure, absorption spectra, charge transfer (CT process and its influencing factors, and provide a theoretical guideline for designing further photoactive layers of solar cells.

  2. Multi-state extrapolation of UV/Vis absorption spectra with QM/QM hybrid methods

    Ren, Sijin; Caricato, Marco

    2016-05-01

    In this work, we present a simple approach to simulate absorption spectra from hybrid QM/QM calculations. The goal is to obtain reliable spectra for compounds that are too large to be treated efficiently at a high level of theory. The present approach is based on the extrapolation of the entire absorption spectrum obtained by individual subcalculations. Our program locates the main spectral features in each subcalculation, e.g., band peaks and shoulders, and fits them to Gaussian functions. Each Gaussian is then extrapolated with a formula similar to that of ONIOM (Our own N-layered Integrated molecular Orbital molecular Mechanics). However, information about individual excitations is not necessary so that difficult state-matching across subcalculations is avoided. This multi-state extrapolation thus requires relatively low implementation effort while affording maximum flexibility in the choice of methods to be combined in the hybrid approach. The test calculations show the efficacy and robustness of this methodology in reproducing the spectrum computed for the entire molecule at a high level of theory.

  3. Multi-state extrapolation of UV/Vis absorption spectra with QM/QM hybrid methods.

    Ren, Sijin; Caricato, Marco

    2016-05-14

    In this work, we present a simple approach to simulate absorption spectra from hybrid QM/QM calculations. The goal is to obtain reliable spectra for compounds that are too large to be treated efficiently at a high level of theory. The present approach is based on the extrapolation of the entire absorption spectrum obtained by individual subcalculations. Our program locates the main spectral features in each subcalculation, e.g., band peaks and shoulders, and fits them to Gaussian functions. Each Gaussian is then extrapolated with a formula similar to that of ONIOM (Our own N-layered Integrated molecular Orbital molecular Mechanics). However, information about individual excitations is not necessary so that difficult state-matching across subcalculations is avoided. This multi-state extrapolation thus requires relatively low implementation effort while affording maximum flexibility in the choice of methods to be combined in the hybrid approach. The test calculations show the efficacy and robustness of this methodology in reproducing the spectrum computed for the entire molecule at a high level of theory. PMID:27179466

  4. A wavelet analysis for the X-ray absorption spectra of molecules

    We present a Wavelet transform analysis for the X-ray absorption spectra of molecules. In contrast to the traditionally used Fourier transform approach, this analysis yields a 2D correlation plot in both R- and k-space. As a consequence, it is possible to distinguish between different scattering pathways at the same distance from the absorbing atom and between the contributions of single and multiple scattering events, making an unambiguous assignment of the fine structure oscillations for complex systems possible. We apply this to two previously studied transition metal complexes, namely iron hexacyanide in both its ferric and ferrous form, and a rhenium diimine complex, [ReX(CO)3(bpy)], where X = Br, Cl, or ethyl pyridine (Etpy). Our results demonstrate the potential advantages of using this approach and they highlight the importance of multiple scattering, and specifically the focusing phenomenon to the extended X-ray absorption fine structure (EXAFS) spectra of these complexes. We also shed light on the low sensitivity of the EXAFS spectrum to the Re-X scattering pathway.

  5. Infrared absorption spectra of a Nd0.5Ho0.5Fe3(BO3)4 crystal

    Gerasimova, Yu. V.; Sofronova, S. N.; Gudim, I. A.; Oreshonkov, A. S.; Vtyurin, A. N.; Ivanenko, A. A.

    2016-01-01

    Infrared absorption spectra of a Nd0.5Ho0.5Fe3(BO3)4 crystal in the spectral range of 30-1700 cm-1 have been measured at temperatures from 6 to 300 K. The experimental spectra have been analyzed based on the semiempirical calculation of the lattice dynamics and the analysis of correlation diagrams of borate complexes. No changes associated with structural phase transitions have been detected in the temperature range of measurements; the effect of magnetic ordering on the infrared absorption spectra has not been observed.

  6. Excitation dynamics in Phycoerythrin 545: modeling of steady-state spectra and transient absorption with modified Redfield theory.

    Novoderezhkin, Vladimir I; Doust, Alexander B; Curutchet, Carles; Scholes, Gregory D; van Grondelle, Rienk

    2010-07-21

    We model the spectra and excitation dynamics in the phycobiliprotein antenna complex PE545 isolated from the unicellular photosynthetic cryptophyte algae Rhodomonas CS24. The excitonic couplings between the eight bilins are calculated using the CIS/6-31G method. The site energies are extracted from a simultaneous fit of the absorption, circular dichroism, fluorescence, and excitation anisotropy spectra together with the transient absorption kinetics using the modified Redfield approach. Quantitative fit of the data enables us to assign the eight exciton components of the spectra and build up the energy transfer picture including pathways and timescales of energy relaxation, thus allowing a visualization of excitation dynamics within the complex. PMID:20643051

  7. Photosynthetic complex LH2 – Absorption and steady state fluorescence spectra

    Nowadays, much effort is devoted to the study of photosynthesis which could be the basis for an ideal energy source in the future. To be able to create such an energy source – an artificial photosynthetic complex, the first step is a detailed understanding of the function of photosynthetic complexes in living organisms. Photosynthesis starts with the absorption of a solar photon by one of the LH (light-harvesting) pigment–protein complexes and transferring the excitation energy to the reaction center where a charge separation is initiated. The geometric structure of some LH complexes is known in great detail, e.g. for the LH2 complexes of purple bacteria. For understanding of photosynthesis first stage efficiency, it is necessary to study especially optical properties of LH complexes. In this paper we present simulated absorption and steady-state fluorescence spectra for ring molecular system within full Hamiltonian model. Such system can model bacteriochlorophyll ring of peripheral light-harvesting complex LH2 from purple bacterium Rhodopseudomonas acidophila (Rhodoblastus acidophilus). Dynamic disorder (coupling with phonon bath) simultaneously with uncorrelated static disorder (transfer integral fluctuations) is used in our present simulations. We compare and discuss our new results with our previously published ones and of course with experimental data. - Highlights: • We model absorption and steady state fluorescence spectra for B850 ring from LH2. • Fluctuations of environment is modelled by static and dynamic disorder. • Full Hamiltonian model is compared with the nearest neighbour approximation one. • Simulated fluorescence spectrum is compared with experimental data

  8. Polarized absorption spectra of highly oriented two-dimensional aggregates of tetrachlorobenzimidazolocarbocyanine in thin films

    Reaching a control on the mesoscopic morphology and internal molecular arrangement of cyanine aggregates is an important step for realization of devices with tailor-made optical properties. Despite a wealth of research, understanding of the relationship between molecular organization, excitonic states and dynamics of aggregates is still preliminary. To this end, we have employed polarized absorption spectroscopy to investigate the relationship between internal molecular organization and excitonic states of J-aggregates in 1,1',3,3'tetraethyl-5,5',6,6'-tetrachlorobenzimidazolocarbocyanine (TTBC) thin films in poly-vinyl alcohol (PVA). Angular dependence of the UV-vis spectra has been measured at 11 different orientations between the electric field polarization and the macroscopic alignment axis. Aggregate spectral response consisted of an asymmetrically split Davydov pair of bands exhibiting opposite polarization: an H-band (505 nm, Lorentzian-like, polarized along the macroscopic film axis) and a J-band (594 nm, one-dimensional J-aggregate like band shape, polarized perpendicular to the macroscopic film axis). The polarized absorption observations were found to be consistent with a herringbone model for which the internal molecular arrangement, the excited state structure and dynamics have recently been detailed by us upon interpretation of isotropic absorption data in ionic aqueous solution

  9. Polarized absorption spectra of highly oriented two-dimensional aggregates of tetrachlorobenzimidazolocarbocyanine in thin films

    Ozcelik, Serdar [Chemistry Department, Izmir Institute of Technology, Urla 35430, Izmir (Turkey)], E-mail: serdarozcelik@iyte.edu.tr; Guelen, Demet [Physics Department, Middle East Technical University (METU), 06531 Ankara (Turkey)

    2008-05-15

    Reaching a control on the mesoscopic morphology and internal molecular arrangement of cyanine aggregates is an important step for realization of devices with tailor-made optical properties. Despite a wealth of research, understanding of the relationship between molecular organization, excitonic states and dynamics of aggregates is still preliminary. To this end, we have employed polarized absorption spectroscopy to investigate the relationship between internal molecular organization and excitonic states of J-aggregates in 1,1',3,3'tetraethyl-5,5',6,6'-tetrachlorobenzimidazolocarbocyanine (TTBC) thin films in poly-vinyl alcohol (PVA). Angular dependence of the UV-vis spectra has been measured at 11 different orientations between the electric field polarization and the macroscopic alignment axis. Aggregate spectral response consisted of an asymmetrically split Davydov pair of bands exhibiting opposite polarization: an H-band (505 nm, Lorentzian-like, polarized along the macroscopic film axis) and a J-band (594 nm, one-dimensional J-aggregate like band shape, polarized perpendicular to the macroscopic film axis). The polarized absorption observations were found to be consistent with a herringbone model for which the internal molecular arrangement, the excited state structure and dynamics have recently been detailed by us upon interpretation of isotropic absorption data in ionic aqueous solution.

  10. Further evidence for a variable fine-structure constant from Keck/HIRES QSO absorption spectra

    Murphy, M T; Flambaum, V V

    2003-01-01

    [Abridged] We previously presented evidence for a varying fine-structure constant, alpha, in two independent samples of Keck/HIRES QSO spectra. Here we present a detailed many-multiplet analysis of a third Keck/HIRES sample containing 78 absorption systems. We also re-analyse the previous samples, providing a total of 128 absorption systems over the redshift range 0.2absorption clouds. Assuming that da/a=0 at z_abs=0, the da...

  11. Absorption spectra response of XRQA radiochromic film to x-ray radiation

    Alnawaf, Hani [Centre for Medical Radiation Physics, University of Wollongong, NSW (Australia); Cheung, Tsang [Dept. of Physics and Materials Science, City University of Hong Kong, Kowloon Tong (Hong Kong); Butson, Martin J., E-mail: martin.butson@sesiahs.health.nsw.gov.a [Dept. of Physics and Materials Science, City University of Hong Kong, Kowloon Tong (Hong Kong); Department of Medical Physics, Illawarra Cancer Care Centre, Crown St, Wollongong, P.O. Box 1798, NSW 2500 (Australia); Centre for Medical Radiation Physics, University of Wollongong, NSW (Australia); Yu, Peter K.N. [Dept. of Physics and Materials Science, City University of Hong Kong, Kowloon Tong (Hong Kong)

    2010-01-15

    Gafchromic XRQA, radiochromic film is a high sensitivity auto developing x-ray analysis films designed and available for kilovoltage x-ray, dose and QA assessment applications. The film is designed for reflective analysis with a yellow transparent top filter and white opaque backing materials. This allows the film to be visually inspected for colour changes with a higher level of contrast than clear coated radiochromic films such as Gafchromic EBT version 1. The spectral absorption properties in the visible wavelengths have been investigated and results show two main peaks in absorption located at 636 nm and 585 nm. These peaks are located in the same position as EBT Gafchromic film highlighting a similar chemical monomer/polymer for radiation sensitivity. A much higher sensitivity however is found at kilovoltage energies with an average 1.55 OD units per 20 cGy irradiation variation measured at 636 nm using 150 kVp x-rays. This is compared to approximately 0.12 OD units per 20 cGy measured at 636 nm for EBT film at 6 MV x-ray energy. That is, the XRQA film is more than 10 times more sensitive than EBT1 film. The visual colour change is enhanced by the yellow polyester coating. However this does not affect the absorption spectra properties in the red region of analysis which is the main area for use using desktop scanners in reflection mode.

  12. Narrow C IV absorption doublets on quasar spectra of the Baryon Oscillation Spectroscopic Survey

    Zhi-fu, Chen; Luwenjia, Zhou; Yanmei, Chen

    2016-01-01

    In this paper, we extend our works of Papers I and II, which are assigned to systematically survey \\CIVab\\ narrow absorption lines (NALs) with \\zabs$\\ll$\\zem\\ on quasar spectra of the Baryon Oscillation Spectroscopic Survey (BOSS), to collect \\CIV\\ NALs with \\zabs$\\approx$\\zem\\ from blue to red wings of \\CIVwave\\ emission lines. Together with Papers I and II, we have collected a total number of 41,479 \\CIV\\ NALs with $1.4544\\le$\\zabs$\\le4.9224$ in surveyed spectral region redward of \\lya\\ until red wing of \\CIVwave\\ emission line. We find that the stronger \\CIV\\ NALs tend to be the more saturated absorptions, and associated systems (\\zabs$\\approx$\\zem) seem to have larger absorption strengths when compared to intervening ones (\\zabs$\\ll$\\zem). The redshift density evolution behavior of absorbers (the number of absorbers per redshift path) is similar to the history of the cosmic star formation. When compared to the quasar-frame velocity ($\\beta$) distribution of \\MgII\\ absorbers, the $\\beta$ distribution of \\C...

  13. Shape of the absorption and fluorescence spectra of condensed phases and transition energies.

    Lagos, Miguel; Paredes, Rodrigo

    2014-11-13

    General integral expressions for the temperature-dependent profile of the spectral lines of photon absorption and emission by atomic or molecular species in a condensed environment are derived with no other hypothesis than: (a) The acoustic vibrational modes of the condensed host medium constitute the thermodynamic energy reservoir at a given constant temperature, and local electronic transitions modifying the equilibrium configuration of the surroundings are multiphonon events, regardless of the magnitude of the transition energy. (b) Electron-phonon coupling is linear in the variations of the bond length. The purpose is to develop a theoretical tool for the analysis of the spectra, allowing us to grasp highly accurate information from fitting the theoretical line shape function to experiment, including those spectra displaying wide features. The method is illustrated by applying it to two dyes, Lucifer Yellow CH and Coumarin 1, which display fluorescence maxima of 0.41 and 0.51 eV fwhm. Fitting the theoretical curves to the spectra indicates that the neat excitation energies are 2.58 eV ± 2.5% and 3.00 eV ± 2.0%, respectively. PMID:25321927

  14. Molecfit: A general tool for telluric absorption correction II. Quantitative evaluation on ESO-VLT X-Shooter spectra

    Kausch, W; Kimeswenger, S; Barden, M; Szyszka, C; Jones, A M; Sana, H; Horst, H; Kerber, F

    2015-01-01

    Context: Absorption by molecules in the Earth's atmosphere strongly affects ground-based astronomical observations. The resulting absorption line strength and shape depend on the highly variable physical state of the atmosphere, i.e. pressure, temperature, and mixing ratio of the different molecules involved. Usually, supplementary observations of so-called telluric standard stars (TSS) are needed to correct for this effect, which is expensive in terms of telescope time. We have developed the software package molecfit to provide synthetic transmission spectra based on parameters obtained by fitting narrow ranges of the observed spectra of scientific objects. These spectra are calculated by means of the radiative transfer code LBLRTM and an atmospheric model. In this way, the telluric absorption correction for suitable objects can be performed without any additional calibration observations of TSS. Aims: We evaluate the quality of the telluric absorption correction using molecfit with a set of archival ESO-VLT...

  15. Absorption, phosphorescence and Raman spectra of IrQ(ppy){sub 2} organometallic compound

    Polosan, Silviu, E-mail: silv@infim.ro [National Institute of Materials Physics, R-77125 Bucharest-Magurele (Romania); Ciobotaru, Iulia Corina [National Institute of Materials Physics, R-77125 Bucharest-Magurele (Romania); Tsuboi, Taiju [Kyoto Sangyo University, Kamigamo, Kita-ku, Kyoto 603-8555 (Japan)

    2015-07-15

    The absorption and photoluminescence (PL) spectra, PL decays, Raman spectrum, cyclic voltammetry (CV) and nuclear magnetic resonance of heteroleptic Ir-compound IrQ(ppy){sub 2} compound with two phenylpyridine (ppy) ligands and one quinoline (Q) ligand have been investigated experimentally and theoretically. Two very weak absorption bands due to the transitions to the triplet states are found at about 560 and 595 nm in IrQ(ppy){sub 2} doped in CH{sub 2}Cl{sub 2} solution. IrQ(ppy){sub 2} exhibits a dual emission of red and green phosphorescence bands. The red emission intensity is much higher than the green one in IrQ(ppy){sub 2} powder, but much lower than the green one in lightly IrQ(ppy){sub 2}-doped CH{sub 2}Cl{sub 2} solution and PMMA film. The intensity ratio of the red emission to the green emission, however, is observed to increase with increasing the IrQ(ppy){sub 2} concentration in CH{sub 2}Cl{sub 2} solution and PMMA film. The enhancement of the red emission is suggested to be caused by the Forester energy transfer from Ir-ppy component to Ir–Q components between two neighboring IrQ(ppy){sub 2} molecules. The HOMO energy is estimated to be −4.865 eV from the CV measurement, which is close to the HOMO energy of −4.844 eV calculated using the time dependent density function theory (TD-DFT). The LUMO energy is estimated as −2.856 eV from the HOMO energy and the long-wavelength absorption edge found at 617 nm in the absorption spectrum. The absorption spectrum of IrQ(ppy){sub 2} is calculated by the TD-DFT. Discussion is given on a deviation of the calculated spectrum from the measured spectrum. - Graphical abstract: Display Omitted - Highlights: • IrQ(ppy){sub 2} has red and green emissions of different ratio between film and solution. • Intensity ratio of red to green emissions increases with IrQ(ppy){sub 2} concentration. • Enhancement of red emission is due to energy transfer in two neighboring IrQ(ppy){sub 2}. • Lowest-energy absorption

  16. Absorption, phosphorescence and Raman spectra of IrQ(ppy)2 organometallic compound

    The absorption and photoluminescence (PL) spectra, PL decays, Raman spectrum, cyclic voltammetry (CV) and nuclear magnetic resonance of heteroleptic Ir-compound IrQ(ppy)2 compound with two phenylpyridine (ppy) ligands and one quinoline (Q) ligand have been investigated experimentally and theoretically. Two very weak absorption bands due to the transitions to the triplet states are found at about 560 and 595 nm in IrQ(ppy)2 doped in CH2Cl2 solution. IrQ(ppy)2 exhibits a dual emission of red and green phosphorescence bands. The red emission intensity is much higher than the green one in IrQ(ppy)2 powder, but much lower than the green one in lightly IrQ(ppy)2-doped CH2Cl2 solution and PMMA film. The intensity ratio of the red emission to the green emission, however, is observed to increase with increasing the IrQ(ppy)2 concentration in CH2Cl2 solution and PMMA film. The enhancement of the red emission is suggested to be caused by the Forester energy transfer from Ir-ppy component to Ir–Q components between two neighboring IrQ(ppy)2 molecules. The HOMO energy is estimated to be −4.865 eV from the CV measurement, which is close to the HOMO energy of −4.844 eV calculated using the time dependent density function theory (TD-DFT). The LUMO energy is estimated as −2.856 eV from the HOMO energy and the long-wavelength absorption edge found at 617 nm in the absorption spectrum. The absorption spectrum of IrQ(ppy)2 is calculated by the TD-DFT. Discussion is given on a deviation of the calculated spectrum from the measured spectrum. - Graphical abstract: Display Omitted - Highlights: • IrQ(ppy)2 has red and green emissions of different ratio between film and solution. • Intensity ratio of red to green emissions increases with IrQ(ppy)2 concentration. • Enhancement of red emission is due to energy transfer in two neighboring IrQ(ppy)2. • Lowest-energy absorption band due to the S0 → T1 transition was found at 595 nm. • 5d-Ir orbital and π-obital of quinoline

  17. TDDFT Study of the Electronic Structure, Absorption and Emission Spectra of the Light Emitters of the Amazing Firefly Bioluminescence and Solvation Effects on the Spectra

    REN,Ai-Min; GUO,Jing-Fu; FENG,Ji-Kang; ZOU,Lu-Yi; LI,Zhong-Wei; GODDARD,John,David

    2008-01-01

    The ground and excited state properties of luciferin (LH2) and oxyluciferin (OxyLH2), the bioluminescent chemicals in the firefly, have been characterized using density functional theory (DFT) and time dependent DFT (TDDFT) methods. The effects of solvation on the electronic absorption and emission spectra of luciferin and oxyluciferin were predicted with a self-consistent isodensity polarized continuum model of the solvent using TDDFT.The S0→S1 vertical excitation energies in the gas phase and in water were obtained. Optimizations of the excited state geometries permitted the first predictions of the fluorescence spectra for these biologically important molecules. Shifts in both of the absorption and emission spectra on proceeding from the gas phase to aqueous solution were also predicted.

  18. Comparison of absorption spectra of adenocarcinoma and squamous cell carcinoma cervical tissue

    Peresunko, O. P.; Zelinska, N. V.; Prydij, O. G.; Zymnyakov, D. A.; Ushakova, O. V.

    2013-12-01

    We studied a methods of assessment of a connective tissue of cervix in terms of specific volume of fibrous component and an optical density of staining of connective tissue fibers in the stroma of squamous cancer and cervix adenocarcinoma. An absorption spectra of blood plasma of the patients suffering from squamous cancer and cervix adenocarcinoma both before the surgery and in postsurgical periods were obtained. Linear dichroism measurements transmittance in polarized light at different orientations of the polarization plane relative to the direction of the dominant orientation in the structure of the sample of biotissues of stroma of squamous cancer and cervix adenocarcinoma were carried. Results of the investigation of the tumor tissues showed that the magnitude of the linear dichroism Δ is insignificant in the researched spectral range λ=280-840 nm and specific regularities in its change observed short-wave ranges.

  19. Effect of Pressure on Absorption Spectra of Lycopene in n-Hexane and CS2 Solvents

    The absorption spectra of lycopene in n-hexane and CS2 are measured under high pressure and the results are compared with β-carotene. In the lower pressure range, the deviation from the linear dependence on the Bayliss parameter (BP) for β-carotene is more visible than that for lycopene. With the further increase of the solvent BP, the 0–0 bands of lycopene and β-carotene red shift at almost the same rate in n-hexane; however, the 0–0 band of lycopene red shifts slower than that of β-carotene in CS2. The origins of these diversities are discussed taking into account the dispersion interactions and structures of solute and solvent molecules. (atomic and molecular physics)

  20. kspectrum: an open-source code for high-resolution molecular absorption spectra production

    Eymet, V.; Coustet, C.; Piaud, B.

    2016-01-01

    We present the kspectrum, scientific code that produces high-resolution synthetic absorption spectra from public molecular transition parameters databases. This code was originally required by the atmospheric and astrophysics communities, and its evolution is now driven by new scientific projects among the user community. Since it was designed without any optimization that would be specific to any particular application field, its use could also be extended to other domains. kspectrum produces spectral data that can subsequently be used either for high-resolution radiative transfer simulations, or for producing statistic spectral model parameters using additional tools. This is a open project that aims at providing an up-to-date tool that takes advantage of modern computational hardware and recent parallelization libraries. It is currently provided by Méso-Star (http://www.meso-star.com) under the CeCILL license, and benefits from regular updates and improvements.

  1. Absorption Spectra of CuGaSe 2 and CuInSe 2 Semiconducting Nanoclusters

    Mokkath, Junais Habeeb

    2015-10-01

    The structural and optical properties of the chalcopyrite CunGanSe2n and CunInnSe2n nanoclusters (n = 2, 4, 6, and 8) are investigated as a function of the size using a combination of basin-hopping global optimization and time-dependent density functional theory. Although the lowest energy structures are found to show almost random geometries, the band gaps and absorption spectra still are subject to systematic blue shifts for decreasing cluster size in the case of CunGanSe2n, indicating strong electron confinement. The applicability of the nanoclusters in photovoltaics is discussed. © 2015 American Chemical Society.

  2. The stability and absorption spectra of uranium (III) in hydrochloric acid solution

    Uranium(III) solution is obtained eletrolytically by reducing uranyl ion on mercury cathode. The effect of the addition of various aminopolycarboxylic acids (such as EDTA, DTPA, DyDTA and TTHA) and organic water-miscible solvents (such as CH3OH, C2H5OH and CH3COCH) on the stability of uranium(III) in air has been investigated. The absorption spectra of uranium(III) and uranium(IV) in 1 mol/l and 9 mol/l hydrochloric acid solutions are examined. The molar extinction coefficient of uranium(III) is 167 · mol-1 · cm-1 in the HCl concentration range 0.5-4.5 mol/l and uranium (IV) practically does not interfere in the photometric determination of uranium(III) at the wavelength of 521 nm

  3. VARIABILITY OF WATER AND OXYGEN ABSORPTION BANDS IN THE DISK-INTEGRATED SPECTRA OF EARTH

    We study the variability of major atmospheric absorption features in the disk-integrated spectra of Earth with future application to Earth-analogs in mind, concentrating on the diurnal timescale. We first analyze observations of Earth provided by the EPOXI mission, and find 5%-20% fractional variation of the absorption depths of H2O and O2 bands, two molecules that have major signatures in the observed range. From a correlation analysis with the cloud map data from the Earth Observing Satellite (EOS), we find that their variation pattern is primarily due to the uneven cloud cover distribution. In order to account for the observed variation quantitatively, we consider a simple opaque cloud model, which assumes that the clouds totally block the spectral influence of the atmosphere below the cloud layer, equivalent to assuming that the incident light is completely scattered at the cloud top level. The model is reasonably successful, and reproduces the EPOXI data from the pixel-level EOS cloud/water vapor data. A difference in the diurnal variability patterns of H2O and O2 bands is ascribed to the differing vertical and horizontal distribution of those molecular species in the atmosphere. On Earth, the inhomogeneous distribution of atmospheric water vapor is due to the existence of its exchange with liquid and solid phases of H2O on the planet's surface on a timescale short compared with atmospheric mixing times. If such differences in variability patterns were detected in spectra of Earth-analogs, it would provide the information on the inhomogeneous composition of their atmospheres.

  4. Variability of Water and Oxygen Absorption Bands in the Disk-Integrated Spectra of the Earth

    Fujii, Yuka; Suto, Yasushi

    2013-01-01

    We study the variability of major atmospheric absorption features in the disk-integrated spectra of the Earth with future application to Earth-analogs in mind, concentrating on the diurnal timescale. We first analyze observations of the Earth provided by the EPOXI mission, and find 5-20% fractional variation of the absorption depths of H2O and O2 bands, two molecules that have major signatures in the observed range. From a correlation analysis with the cloud map data from the Earth Observing Satellite (EOS), we find that their variation pattern is primarily due to the uneven cloud cover distribution. In order to account for the observed variation quantitatively, we consider a simple opaque cloud model, which assumes that the clouds totally block the spectral influence of the atmosphere below the cloud layer, equivalent to assuming that the incident light is completely scattered at the cloud top level. The model is reasonably successful, and reproduces the EPOXI data from the pixel-level EOS cloud/water vapor ...

  5. Towards Constraints on Dark Energy from Absorption Spectra of Close Quasar Pairs

    Lidz, A; Crotts, A P S; Zaldarriaga, M; Lidz, Adam; Hui, Lam; Crotts, Arlin P.S.; Zaldarriaga, Matias

    2003-01-01

    A comparison between the line of sight power spectrum of absorption in the Lyman-alpha forest and the cross power spectrum between the absorption in neighboring lines of sight offers an evolution-free means to constrain the cosmological constant, or dark energy. Using cosmological simulations, we consider a maximum likelihood method to obtain constraints from this comparison. In our method, measurements of the auto and cross spectra from observations are compared with those from a multi-parameter grid of simulated models of the intergalactic medium. We then marginalize over nuisance parameters to obtain constraints on the cosmological constant. Redshift space distortions due to peculiar velocities and thermal broadening, a potential difficulty in applying this test, are explicitly modeled in our simulations. To illustrate our method, we measure the cross spectrum from a new sample of five close quasar pairs, with separations of 0.5 to 3 arcmin. We attempt to obtain a constraint on Omega_Lambda, but find only ...

  6. Investigation of absorption spectra of Gafchromic EBT2 film's components and their impact on UVR dosimetry

    Aydarous, Abdulkadir

    2016-05-01

    The absorption spectra of the EBT2 film's components were investigated in conjunction with its use for UVA dosimetry. The polyester (topside) and adhesive layers of the EBT2 film have been gently removed. Gafchromic™ EBT2 films with and without the protected layers (polyester and adhesive) were exposed to UVR of 365 nm for different durations. Thereafter, the UV-visible spectra were measured using a UV-visible spectrophotometer (Model Spectro Dual Split Beam, UVS-2700). Films were digitized using a Nikon CanoScan 9000F Mark II flatbed scanner. The dosimetric characteristics including film's uniformity, reproducibility and post-irradiation development were investigated. The color development of EBT2 and new modified EBT2 (EBT2-M) films irradiated with UVA was relatively stable (less than 1%) immediately after exposure. Based on this study, the sensitivity of EBT2 to UVR with wavelength between ~350 nm and ~390 nm can significantly be enhanced if the adhesive layer (~25 μm) is removed. The polyester layer plays almost no part on absorbing UVR with wavelength between ~320 nm and ~390 nm. Furthermore, various sensitivities for the EBT2-M film has been established depending on the wavelength of analysis.

  7. Influence of surplus negative charge on absorption and fluorescence excitation spectra of asymmetric polymethine dyes

    The combined spectral and quantum-chemical investigations of the vinylog series of the asymmetric anionic polymethine dyes, derivatives of aminocoumarin, as well as the related symmetric dyes, are fulfilled. The charge injection to these types of dyes leads to the essential shifts of electronic levels. The calculations show the inverse character of the first two electron transitions in anionic polymethines and relative cationic polymethines. It is established that going to asymmetric dyes leads to a slight decrease of the spectral effect of the chromophore lengthening. The influence of the asymmetry manifests itself in a positive deviation in the absorption spectra and a negative deviation of the second electron transition manifested visually in the anisotropy of the fluorescence excitation spectra of asymmetric dyes. It is found that the lengthening of the chromophore is accompanied by an increase of the deviation of the first electron transition and, in contrast, by a decrease of the deviation of the second transition. The obtained results may be used in the design of molecular systems with prognosed current-voltage characteristics for nanoelectronics

  8. Speciation model selection by Monte Carlo analysis of optical absorption spectra: Plutonium(IV) nitrate complexes

    Standard modeling approaches can produce the most likely values of the formation constants of metal-ligand complexes if a particular set of species containing the metal ion is known or assumed to exist in solution equilibrium with complexing ligands. Identifying the most likely set of species when more than one set is plausible is a more difficult problem to address quantitatively. A Monte Carlo method of data analysis is described that measures the relative abilities of different speciation models to fit optical spectra of open-shell actinide ions. The best model(s) can be identified from among a larger group of models initially judged to be plausible. The method is demonstrated by analyzing the absorption spectra of aqueous Pu(IV) titrated with nitrate ion at constant 2 molal ionic strength in aqueous perchloric acid. The best speciation model supported by the data is shown to include three Pu(IV) species with nitrate coordination numbers 0, 1, and 2. Formation constants are β1=3.2±0.5 and β2=11.2±1.2, where the uncertainties are 95% confidence limits estimated by propagating raw data uncertainties using Monte Carlo methods. Principal component analysis independently indicates three Pu(IV) complexes in equilibrium. (c) 2000 Society for Applied Spectroscopy

  9. Polarized absorption spectra of single crystals of lunar pyroxenes and olivines.

    Burns, R. G.; Huggins, F. E.; Abu-Eid, R. M.

    1972-01-01

    Measurements have been made of the polarized absorption spectra (360-2200 nm) of compositionally zoned pyroxene minerals in rocks 10045, 10047 and 10058 and olivines in rocks 10020 and 10022. The Apollo 11 pyroxenes with relatively high Ti/Fe ratios were chosen initially to investigate the presence of crystal field spectra of Fe(2+) and Ti(3+) ions in the minerals. Broad intense bands at about 1000 and 2100 nm arise from spin-allowed, polarization-dependent transitions in Fe(2+) ions in pyroxenes. Several weak sharp peaks occur in the visible region. Peaks at 402, 425, 505, 550, and 585 nm represent spin-forbidden transitions in Fe(2+) ions, while broader bands at 460-470 nm and 650-660 nm are attributed to Ti(3+) ions. Charge transfer bands, which in terrestrial pyroxenes often extend into the visible region, are displaced to shorter wavelengths in lunar pyroxenes. This feature correlates with the absence of Ti(3+) ions in these minerals.

  10. Source brightness fluctuation correction of solar absorption fourier transform mid infrared spectra

    T. Ridder

    2011-06-01

    Full Text Available The precision and accuracy of trace gas observations using solar absorption Fourier Transform infrared spectrometry depend on the stability of the light source. Fluctuations in the source brightness, however, cannot always be avoided. Current correction schemes, which calculate a corrected interferogram as the ratio of the raw DC interferogram and a smoothed DC interferogram, are applicable only to near infrared measurements. Spectra in the mid infrared spectral region below 2000 cm−1 are generally considered uncorrectable, if they are measured with a MCT detector. Such measurements introduce an unknown offset to MCT interferograms, which prevents the established source brightness fluctuation correction. This problem can be overcome by a determination of the offset using the modulation efficiency of the instrument. With known modulation efficiency the offset can be calculated, and the source brightness correction can be performed on the basis of offset-corrected interferograms. We present a source brightness fluctuation correction method which performs the smoothing of the raw DC interferogram in the interferogram domain by an application of a running mean instead of high-pass filtering the corresponding spectrum after Fourier transformation of the raw DC interferogram. This smoothing can be performed with the onboard software of commercial instruments. The improvement of MCT spectra and subsequent ozone profile and total column retrievals is demonstrated. Application to InSb interferograms in the near infrared spectral region proves the equivalence with the established correction scheme.

  11. Total Absorption Spectroscopy of Fission Fragments Relevant for Reactor Antineutrino Spectra and Decay Heat Calculations

    Porta A.

    2016-01-01

    Full Text Available Beta decay of fission products is at the origin of decay heat and antineutrino emission in nuclear reactors. Decay heat represents about 7% of the reactor power during operation and strongly impacts reactor safety. Reactor antineutrino detection is used in several fundamental neutrino physics experiments and it can also be used for reactor monitoring and non-proliferation purposes. 92,93Rb are two fission products of importance in reactor antineutrino spectra and decay heat, but their β-decay properties are not well known. New measurements of 92,93Rb β-decay properties have been performed at the IGISOL facility (Jyväskylä, Finland using Total Absorption Spectroscopy (TAS. TAS is complementary to techniques based on Germanium detectors. It implies the use of a calorimeter to measure the total gamma intensity de-exciting each level in the daughter nucleus providing a direct measurement of the beta feeding. In these proceedings we present preliminary results for 93Rb, our measured beta feedings for 92Rb and we show the impact of these results on reactor antineutrino spectra and decay heat calculations.

  12. Total Absorption Spectroscopy of Fission Fragments Relevant for Reactor Antineutrino Spectra and Decay Heat Calculations

    Porta, A.; Zakari-Issoufou, A.-A.; Fallot, M.; Algora, A.; Tain, J. L.; Valencia, E.; Rice, S.; Bui, V. M.; Cormon, S.; Estienne, M.; Agramunt, J.; Äystö, J.; Bowry, M.; Briz, J. A.; Caballero-Folch, R.; Cano-Ott, D.; Cucouanes, A.; Elomaa, V.-V.; Eronen, T.; Estévez, E.; Farrelly, G. F.; Garcia, A. R.; Gelletly, W.; Gomez-Hornillos, M. B.; Gorlychev, V.; Hakala, J.; Jokinen, A.; Jordan, M. D.; Kankainen, A.; Karvonen, P.; Kolhinen, V. S.; Kondev, F. G.; Martinez, T.; Mendoza, E.; Molina, F.; Moore, I.; Perez-Cerdán, A. B.; Podolyák, Zs.; Penttilä, H.; Regan, P. H.; Reponen, M.; Rissanen, J.; Rubio, B.; Shiba, T.; Sonzogni, A. A.; Weber, C.

    2016-03-01

    Beta decay of fission products is at the origin of decay heat and antineutrino emission in nuclear reactors. Decay heat represents about 7% of the reactor power during operation and strongly impacts reactor safety. Reactor antineutrino detection is used in several fundamental neutrino physics experiments and it can also be used for reactor monitoring and non-proliferation purposes. 92,93Rb are two fission products of importance in reactor antineutrino spectra and decay heat, but their β-decay properties are not well known. New measurements of 92,93Rb β-decay properties have been performed at the IGISOL facility (Jyväskylä, Finland) using Total Absorption Spectroscopy (TAS). TAS is complementary to techniques based on Germanium detectors. It implies the use of a calorimeter to measure the total gamma intensity de-exciting each level in the daughter nucleus providing a direct measurement of the beta feeding. In these proceedings we present preliminary results for 93Rb, our measured beta feedings for 92Rb and we show the impact of these results on reactor antineutrino spectra and decay heat calculations.

  13. First principle studies on the electronic structures and absorption spectra in KMgF{sub 3} crystal with fluorine vacancy

    Cheng Fang [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Liu Tingyu, E-mail: liutyyxj@163.co [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Zhang Qiren; Qiao Hailin; Zhou Xiuwen [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China)

    2010-08-01

    The experiments indicate that the perfect KMgF{sub 3} crystal has no absorption in the visible range, however the electron irradiation induces a complex absorption spectrum. The absorption spectra can be decomposed by five Gaussian bands peaking at 2.5 eV (488 nm), 3.4 eV (359 nm), 4.2 eV (295 nm), 4.6 eV (270 nm) and 5.2 eV (239 nm), respectively. The purpose of this paper is to seek the origins of the absorption bands. The electronic structures and absorption spectra either for the perfect KMgF{sub 3} or for KMgF{sub 3}: V{sub F}{sup +} with electrical neutrality have been studied by using density functional theory code CASTEP with the lattice structure optimized. The calculation results predicate that KMgF{sub 3}: V{sub F}{sup +} also exhibits five absorption bands caused by the existence of the fluorine ion vacancy V{sub F}{sup +} and the five absorption bands well coincide with the experimental results. It is believable that the five absorption bands are related to V{sub F}{sup +} in KMgF{sub 3} crystal produced by the electron irradiation.

  14. First principle studies on the electronic structures and absorption spectra in KMgF 3 crystal with fluorine vacancy

    Cheng, Fang; Liu, Tingyu; Zhang, Qiren; Qiao, Hailin; Zhou, Xiuwen

    2010-08-01

    The experiments indicate that the perfect KMgF 3 crystal has no absorption in the visible range, however the electron irradiation induces a complex absorption spectrum. The absorption spectra can be decomposed by five Gaussian bands peaking at 2.5 eV (488 nm), 3.4 eV (359 nm), 4.2 eV (295 nm), 4.6 eV (270 nm) and 5.2 eV (239 nm), respectively. The purpose of this paper is to seek the origins of the absorption bands. The electronic structures and absorption spectra either for the perfect KMgF 3 or for KMgF 3: VF+ with electrical neutrality have been studied by using density functional theory code CASTEP with the lattice structure optimized. The calculation results predicate that KMgF 3: VF+ also exhibits five absorption bands caused by the existence of the fluorine ion vacancy VF+ and the five absorption bands well coincide with the experimental results. It is believable that the five absorption bands are related to VF+ in KMgF 3 crystal produced by the electron irradiation.

  15. Nucleic acid vibrational circular dichroism, absorption, and linear dichroism spectra. II. A DeVoe theory approach.

    Self, B D; Moore, D S

    1998-01-01

    The DeVoe polarizability theory is used to calculate vibrational circular dichroism (VCD) and infrared (IR) absorption spectra of four polyribonucleotides: poly(rA) x poly(rU), poly(rU) x poly(rA) x poly(rU), poly(rG) x poly(rC), and poly(rC+) x poly(rI) x poly(rC). This is the first report on the use of the DeVoe theory to calculate VCD, oriented VCD, IR absorption, and IR linear dichroism (LD) spectra of double- and triple-stranded polyribonucleotides. Results are reported for DeVoe theory ...

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

    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. PMID:27183273

  17. Absolute absorption spectra of batho- and photorhodopsins at room temperature. Picosecond laser photolysis of rhodopsin in polyacrylamide.

    Kandori, H; Shichida, Y; Yoshizawa, T

    1989-01-01

    Picosecond laser photolysis of rhodopsin in 15% polyacrylamide gel was performed for estimating absolute absorption spectra of the primary intermediates of cattle rhodopsin (bathorhodopsin and photorhodopsin). Using a rhodopsin digitonin extract embedded in 15% polyacrylamide gel, a precise percentage of bleaching of rhodopsin after excitation of a picosecond laser pulse was measured. Using this value, the absolute absorption spectrum of bathorhodopsin was calculated from the spectral change ...

  18. Detection of water vapour absorption around 363nm in measured atmospheric absorption spectra and its effect on DOAS evaluations

    Lampel, Johannes; Polyansky, Oleg. L.; Kyuberis, Alexandra A.; Zobov, Nikolai F.; Tennyson, Jonathan; Lodi, Lorenzo; Pöhler, Denis; Frieß, Udo; Platt, Ulrich; Beirle, Steffen; Wagner, Thomas

    2016-04-01

    Water vapour is known to absorb light from the microwave region to the blue part of the visible spectrum at a decreasing magnitude. Ab-initio approaches to model individual absorption lines of the gaseous water molecule predict absorption lines until its dissociation limit at 243 nm. We present first evidence of water vapour absorption at 363 nm from field measurements based on the POKAZATEL absorption line list by Polyansky et al. (2016) using data from Multi-Axis differential optical absorption spectroscopy (MAX-DOAS) and Longpath (LP)-DOAS measurements. The predicted absorptions contribute significantly to the observed optical depths with up to 2 × 10‑3. Their magnitude correlates well (R2 = 0.89) to simultaneously measured well-established water vapour absorptions in the blue spectral range from 452-499 nm, but is underestimated by a factor of 2.6 ± 0.6 in the ab-initio model. At a spectral resolution of 0.5nm this leads to a maximum absorption cross-section value of 5.4 × 10‑27 cm2/molec at 362.3nm. The results are independent of the employed cross-section data to compensate for the overlayed absorption of the oxygen dimer O4. The newly found absorption can have a significant impact on the spectral retrieval of absorbing trace-gas species in the spectral range around 363 nm. Its effect on the spectral analysis of O4, HONO and OClO are discussed.

  19. Soft X-ray absorption spectra of aqueous salt solutions with highly charged cations in liquid microjets

    Schwartz, Craig P.; Uejio, Janel S.; Duffin, Andrew M.; Drisdell, Walter S.; Smith, Jared D.; Saykally, Richard J.

    2010-03-11

    X-ray absorption spectra of 1M aqueous solutions of indium (III) chloride, yttrium (III) bromide, lanthanum (III) chloride, tin (IV) chloride and chromium (III) chloride have been measured at the oxygen K-edge. Relatively minor changes are observed in the spectra compared to that of pure water. SnCl{sub 4} and CrCl{sub 3} exhibit a new onset feature which is attributed to formation of hydroxide or other complex molecules in the solution. At higher energy, only relatively minor, but salt-specific changes in the spectra occur. The small magnitude of the observed spectral changes is ascribed to offsetting perturbations by the cations and anions.

  20. Phonon effects on X-ray absorption and X-ray photoemission spectra

    Highlights: • Some important phonon effects observed in X-ray absorption and X-ray photoemission spectra are discussed on the basis of nonequilibrium Green's function theory. • For the pre-edge structures, the intensity associated with forbidden electric dipole transition is sensitive to temperature compared with allowed electric quadrupole transition. • We also discuss the FC and their interference, which have negligible contribution to pre-edge intensity and energy shift. • The quasi-particle energy is also influenced by the core displacement which can be responsible for the peak shift of the pre-edges. • We also discuss the photoelectron angular distribution caused by the thermal atomic vibration. - Abstract: Some important phonon effects observed in X-ray absorption and X-ray photoemission spectra are discussed on the basis of nonequilibrium Green's function theory. This theoretical framework allows us to incorporate phonon effects, such as Debye–Waller (DW) factors, Franck–Condon (FC) factors and electron–phonon interactions in a natural way. In the case of core level excitations, we can take into account the core–hole effects in lesser Green's function g< and photoelectron propagation in greater Green's function g>. For the core–hole propagation we derive some formulas to describe the thermally displaced core functions: we have p components even for deep core s orbital due to the thermal motion. We should notice that the thermal fluctuation is quite small but it is already in the order of the spread of the core functions. Applying Mermin's theorem, we can calculate the thermal average of the hole propagator g<: here an important ingredient is the Debye–Waller factor used in X-ray and neutron diffraction. For the pre-edge structures, the intensity associated with forbidden electric dipole transition is sensitive to the temperature compared with allowed electric quadrupole transition. We also discuss the FC and

  1. The effects of solvents and structure on the electronic absorption spectra of the isomeric pyridine carboxylic acid N-oxides

    Drmanić Saša Ž.

    2013-01-01

    Full Text Available The ultraviolet absorption spectra of the carboxyl group of three isomeric pyridine carboxylic acids N-oxides (picolinic acid N-oxide, nicotinic acid N-oxide and isonicotinic acid N-oxide were determined in fourteen solvents in the wavelength range from 200 to 400 nm. The position of the absorption maxima (λmax of the examined acids showed that the ultraviolet absorption maximum wavelengths of picolinic acid N-oxide are the shortest, and those of isonicotinic acid N-oxide acid are the longest. In order to analyze the solvent effect on the obtained absorption spectra, the ultraviolet absorption frequencies of the electronic transitions in the carboxylic group of the examined acids were correlated using a total solvatochromic equation of the form max = v0 + sπ + aα+ bβ, where υmax is the absorption frequency (1/λmax, p is a measure of the solvent polarity, β represents the scale of solvent hydrogen bond acceptor basicities and α represent the scale of solvent hydrogen bond donor acidities. The correlation of the spectroscopic data was carried out by means of multiple linear regression analysis. The solvent effects on the ultraviolet absorption maximums of the examined acids were discussed.

  2. Comparison of x-ray absorption spectra between water and ice: New ice data with low pre-edge absorption cross-section

    Kaya, Sarp; Sellberg, Jonas A.; Segtnan, Vegard H.; Chen, Chen; Tyliszczak, Tolek; Ogasawara, Hirohito; Nordlund, Dennis; Pettersson, Lars G. M.; Nilsson, Anders

    2014-01-01

    The effect of crystal growth conditions on the O K-edge x-ray absorption spectra of ice is investigated through detailed analysis of the spectral features. The amount of ice defects is found to be minimized on hydrophobic surfaces, such as BaF2(111), with low concentration of nucleation centers. This is manifested through a reduction of the absorption cross-section at 535 eV, which is associated with distorted hydrogen bonds. Furthermore, a connection is made between the observed increase in ...

  3. Absorption spectra and sunlight conversion efficiency in fullerene bonded supramolecules on nanostructured ZnO

    Zakhidov, Erkin; Kokhkharov, Abdumutallib; Kuvondikov, Vakhobjon; Nematov, Sherzod; Nusretov, Rafael

    2015-10-01

    The efficiency of solar radiation conversion in a model system of artificial photosynthesis, the porphyrin-fullerene assembly, is analyzed. A study of the optical absorption spectra of the porphyrin and the fullerene molecules, as well as their assembly in organic solutions, made it possible to estimate the energy efficiency of the conversion. Numerical values of the energy efficiency, defined as the fraction of the light quantum energy converted to the chemical potential of separated charges, are calculated for low- and high-concentration solutions of such a supramolecular system. The possibility of the efficient utilization of long-wavelength solar radiation in the high-concentration porphyrin-fullerene assembly solution in toluene and benzene is shown. In the photovoltaic system consisting of such a supramolecular active element, a thin ZnO film with a nanostructured surface may be introduced as a secondary acceptor of electrons from fullerene molecules. An enhancement of the transformation of separated charges of the porphyrin-fullerene assembly into electrical current by means of the ZnO film deposited on the surface of the anode electrode in such a heterogenic photovoltaic unit is proposed.

  4. Effect of heat treatment on the infrared absorption spectra of strontium-sodium-borosilicate glass

    Infrared absorption spectra of the prepared strontium-sodium-borosilicate glass (SiO2 80%-Na2O 12.5%-B2O3 5%-SrO 2.5%) are studied in the frequency range 200-4000 cm-1, where strontium oxide was introduced on partial replacement of soda in sodium-borosilicate glass, to show the effect of divalent metal oxide introduced on the structural units SiO4, BO4, and BO3 within the network structure of strontium-sodium-borosilicate glass, in the temperature range 27-800 degC. The deformation of SiO4 tetrahedra is investigated by using the baseline method, the temperature dependence of the relative integrated intensity, the relaxation time, and rotational energy barrier of this glass proved that the glassy phase is transformed to crystalline phase at 500 degC. A slight shift occurs in the strongest bands of SiO4 tetrahedra to higher frequencies, with temperature increase, which indicates an increase in the force constants between the components of the glass network structure. The increase of the absorbance in the temperature range 600-800 degC indicates strengthening of the SiO4 bonds. (author)

  5. Bethe–Salpeter calculation of optical-absorption spectra of In2O3 and Ga2O3

    Transparent conducting oxides keep attracting strong scientific interest not only due to their promising potential for ‘transparent electronics’ applications but also due to their intriguing optical absorption characteristics. Materials such as In2O3 and Ga2O3 have complicated unit cells and, consequently, are interesting systems for studying the physics of excitons and anisotropy of optical absorption. Since currently no experimental data is available, for instance, for their dielectric functions across a large photon-energy range, we employ modern first-principles computational approaches based on many-body perturbation theory to provide theoretical-spectroscopy results. Using the Bethe–Salpeter framework, we compute dielectric functions and we compare to spectra computed without excitonic effects. We find that the electron–hole interaction strongly modifies the spectra and we discuss the anisotropy of optical absorption that we find for Ga2O3 in relation to existing theoretical and experimental data. (invited article)

  6. Study on the electronic structures and absorption spectra for sheelite- and the sheelite-like structures lead tungstate crystal

    The electronic structures and absorption spectra of perfect crystals and crystals containing lead vacancy Vpb2- for both sheelite(PbWO4) and sheelite-like(Pb7.5W8O32) structures have been calculated using density functional theory with the lattice structure optimized. The optical properties of lead tungstate exhibit anisotropy. Numerical calculation shows that the absorption spectra of the sheelite structure crystal containing Vpb2- exhibit additional absorption bands in the visible and near ultra-violet ranges. However, this is not the case for other structures of the PWO crystals such as the sheelite structure crystal without lead vacancy and the sheelite-like structure crystal with or without lead vacancy

  7. Effects of excited state mixing on transient absorption spectra in dimers Application to photosynthetic light-harvesting complex II

    Valkunas, L; Trinkunas, G; Müller, M G; Holzwarth, A R

    1999-01-01

    The excited state mixing effect is taken into account considering the difference spectra of dimers. Both the degenerate (homo) dimer as well as the nondegenerate (hetero) dimer are considered. Due to the higher excited state mixing with the two-exciton states in the homodimer, the excited state absorption (or the difference spectrum) can be strongly affected in comparison with the results obtained in the Heitler-London approximation. The difference spectrum of the heterodimer is influenced by two resonance effects (i) mixing of the ground state optical transitions of both monomers in the dimer and (ii) mixing of the excited state absorption of the excited monomer with the ground state optical transition in the nonexcited monomer. These effects have been tested by simulating the difference absorption spectra of the light-harvesting complex of photosystem II (LHC II) experimentally obtained with the 60 fs excitation pulses at zero delay times and various excitation wavelengths. The pairs of coupled chlorophylls...

  8. Bethe-Salpeter calculation of optical-absorption spectra of In2O3 and Ga2O3

    Varley, Joel B.; Schleife, André

    2015-02-01

    Transparent conducting oxides keep attracting strong scientific interest not only due to their promising potential for ‘transparent electronics’ applications but also due to their intriguing optical absorption characteristics. Materials such as In2O3 and Ga2O3 have complicated unit cells and, consequently, are interesting systems for studying the physics of excitons and anisotropy of optical absorption. Since currently no experimental data is available, for instance, for their dielectric functions across a large photon-energy range, we employ modern first-principles computational approaches based on many-body perturbation theory to provide theoretical-spectroscopy results. Using the Bethe-Salpeter framework, we compute dielectric functions and we compare to spectra computed without excitonic effects. We find that the electron-hole interaction strongly modifies the spectra and we discuss the anisotropy of optical absorption that we find for Ga2O3 in relation to existing theoretical and experimental data.

  9. Identifying student and teacher difficulties in interpreting atomic spectra using a quantum model of emission and absorption of radiation

    Savall-Alemany, Francisco; Domènech-Blanco, Josep Lluís; Guisasola, Jenaro; Martínez-Torregrosa, Joaquín

    2016-06-01

    Our study sets out to identify the difficulties that high school students, teachers, and university students encounter when trying to explain atomic spectra. To do so, we identify the key concepts that any quantum model for the emission and absorption of electromagnetic radiation must include to account for the gas spectra and we then design two questionnaires, one for teachers and the other for students. By analyzing the responses, we conclude that (i) teachers lack a quantum model for the emission and absorption of electromagnetic radiation capable of explaining the spectra, (ii) teachers and students share the same difficulties, and (iii) these difficulties concern the model of the atom, the model of radiation, and the model of the interaction between them.

  10. Structure of the absorption spectra of the quasars Q 0420-388 and Q 1101-264

    In the framework of shock-wave model of numerous Ly α absorption lines in spectra of remote quasars, which relate their origin to absorbing areas in the shells of metagalactic shock waves, the recently obtained quasars spectra Q 0420-388 and Q 1101-264 have been analyzed. It is shown that more than 50% of narrow Ly α absorption lines are in ''doublets''-pairs of close (adjacent in the spectrum, as a rule) lines with similar equivalent widths. The fact agrees well with the predictions of the shock-wave model. Line distribution over H I densities in the eyesight ray expected for the model is calculated and agrees with the distribution found by Atwood et al. by the sampling of Ly α unblended lines in the Q 0420-388 and Q 1101-264 spectra

  11. Fluorescence and absorption spectra for a multi-photon Jaynes-Cummings in the presence of nonlinearities and stark shift

    Acceptable forms of nonlinearities of both the field and the intensity-dependent atom-field coupling in a generalized Jaynes-Cummings model are considered. The time-dependence of the atom-field system is obtained, by means of which we produce the analytical forms of the fluorescence and absorption spectra produced by an atom in an ideal cavity using the dressed states of the system. We investigate the influences of the mean number of photons, detuning, the nonlinearities and Stark shifts on the spectra, for initial coherent and thermal states. It is shown that features of the fluorescence and absorption spectra are influenced significantly by the kinds of the nonlinearities and the detuning

  12. Electronic absorption spectra of U3+ and U4+ in molten LiCl-RbCl eutectic

    In the non-aqueous reprocessing process of spent nuclear fuels by the pyro-electrochemical method, a spent fuel is dissolved into molten LiCl-KCl and NaCl-CsCl eutectics and dissolved uranium and plutonium are collected as either metal or oxide. However, the binary alkali chloride mixture with the lowest melting point is the LiCl-RbCl eutectic. In this study, electronic absorption spectra of U3+ and U4+ in molten LiCl-RbCl eutectic at various temperatures between 673 and 973 K were measured by the UV/Vis/NIR spectrophotometry. We confirmed that these spectra were similar to those in molten LiCl-KCl and NaCl-CsCl eutectics. The sensitive absorption bands of U4+ in LiCl-RbCl eutectic were found at 22000, 16500, 14900, 8600, and 4950 cm-1. The large absorption bands of U4+ over 25000 cm-1 increased with increasing melt temperature, while absorption peaks at 15500-4000 cm-1 decreased. The large absorption bands of U3+ in LiCl-RbCl eutectic were observed over 14000 cm-1. The sensitive absorption bands of U3+ at Vis/NIR region were found at 13300, 11500-11200, 9800-9400, and 8250 cm-1, and these peaks decreased with increasing temperature.

  13. Electronic absorption spectra of U3+ and U4+ in molten LiCl-RbCl eutectic

    Nagai, T.; Uehara, A.; Fujii, T.; Sato, N.; Yamana, H.

    2010-03-01

    In the non-aqueous reprocessing process of spent nuclear fuels by the pyro-electrochemical method, a spent fuel is dissolved into molten LiCl-KCl and NaCl-CsCl eutectics and dissolved uranium and plutonium are collected as either metal or oxide. However, the binary alkali chloride mixture with the lowest melting point is the LiCl-RbCl eutectic. In this study, electronic absorption spectra of U3+ and U4+ in molten LiCl-RbCl eutectic at various temperatures between 673 and 973 K were measured by the UV/Vis/NIR spectrophotometry. We confirmed that these spectra were similar to those in molten LiCl-KCl and NaCl-CsCl eutectics. The sensitive absorption bands of U4+ in LiCl-RbCl eutectic were found at 22000, 16500, 14900, 8600, and 4950 cm-1. The large absorption bands of U4+ over 25000 cm-1 increased with increasing melt temperature, while absorption peaks at 15500-4000 cm-1 decreased. The large absorption bands of U3+ in LiCl-RbCl eutectic were observed over 14000 cm-1. The sensitive absorption bands of U3+ at Vis/NIR region were found at 13300, 11500-11200, 9800-9400, and 8250 cm-1, and these peaks decreased with increasing temperature.

  14. Comparison of x-ray absorption spectra between water and ice: New ice data with low pre-edge absorption cross-section

    The effect of crystal growth conditions on the O K-edge x-ray absorption spectra of ice is investigated through detailed analysis of the spectral features. The amount of ice defects is found to be minimized on hydrophobic surfaces, such as BaF2(111), with low concentration of nucleation centers. This is manifested through a reduction of the absorption cross-section at 535 eV, which is associated with distorted hydrogen bonds. Furthermore, a connection is made between the observed increase in spectral intensity between 544 and 548 eV and high-symmetry points in the electronic band structure, suggesting a more extended hydrogen-bond network as compared to ices prepared differently. The spectral differences for various ice preparations are compared to the temperature dependence of spectra of liquid water upon supercooling. A double-peak feature in the absorption cross-section between 540 and 543 eV is identified as a characteristic of the crystalline phase. The connection to the interpretation of the liquid phase O K-edge x-ray absorption spectrum is extensively discussed

  15. Computational study of collision-induced dipole moments and absorption spectra of H

    Zheng, Chunguang

    1997-08-01

    H2-H2 collision-induced absorption (CIA) spectra are computed for the first over-tone band at temperatures from 20 to 500 K, and for the rototranslational band at temperatures from 600 to 7,000 K. The theoretical results are based on simple model line shapes. The parameters of the model functions are obtained from the three lowest translational spectral moments, which are computed from the H2-H2 collision-induced dipole moments of Meyer et al. (1) using the sum formulae (2, 3). Ab initio computations of H2-H2 collision- induced dipole moments are performed using the Gaussian 92 program (4). The computations extend the previous work of Meyer et al. (1). Four internuclear distances of H2 molecule 1.111, 1.449, 1.787 and 2.150 a.u., and eleven intermolecular distances of H2-H2 from 2.5 to 9.0 a.u. are included in the computations. The radial transition matrix elements of the collision- induced dipole components are obtained for vibrational transitions /Delta v = (v1' - v1) + (v2' - v2) = 0, 1, 2, 3 and v1,/ v2 = 0, 1, 2. where v1 and v2 are the vibrational quantum numbers of the two interacting H2 molecules, and primes denote final states. The dependences of these matrix elements on the rotational quantum numbers of the two H2 molecules j1j1'j2j2' are obtained for j1j1'j2j2' up to 10. These matrix elements are suitable for high temperature H2-H2 CIA computations. The second overtone band H2-H2 CIA spectra are computed for the first time at temperatures from 20 to 500 K employing the newly developed H2-H2 collision-induced dipole moments. The computations are based on the three lowest translational spectral moments and simple model line shapes.

  16. Solvent dependence of two-photon absorption spectra of the enhanced green fluorescent protein (eGFP) chromophore

    Hosoi, Haruko; Tayama, Ryo; Takeuchi, Satoshi; Tahara, Tahei

    2015-06-01

    Two-photon absorption spectra of 4‧-hydroxybenzylidene-2,3-dimethylimidazolinone, a model chromophore of enhanced green fluorescent protein (eGFP), were measured in various solvents. The two-photon absorption band of its anionic form is markedly blue-shifted from the corresponding one-photon absorption band in all solvents. Moreover, the magnitude of the blue shift varies largely depending on the solvent, which does not accord with the assignment of the two-photon absorption band to the transitions to the vibrationally excited S1 state. Our finding is readily rationalized by considering overlapping contributions of the S1 ← S0 and S2 ← S0 transitions, suggesting the involvement of the S2 state also in two-photon fluorescence of eGFP.

  17. A High Galactic Latitude HI 21 cm-line Absorption Survey using the GMRT: I. Observations and Spectra

    Rekhesh Mohan; K. S. Dwarakanath; G. Srinivasan

    2004-09-01

    We have used the Giant Meterwave Radio Telescope (GMRT) to measure the Galactic HI 21-cm line absorption towards 102 extragalactic radio continuum sources, located at high (|| > 15°) Galactic latitudes. The Declination coverage of the present survey is ≳ -45°. With a mean rms optical depth of ∼ 0.003, this is the most sensitive Galactic HI 21-cm line absorption survey to date. To supplement the absorption data, we have extracted the HI 21-cm line emission profiles towards these 102 lines of sight from the Leiden Dwingeloo Survey of Galactic neutral hydrogen. We have carried out a Gaussian fitting analysis to identify the discrete absorption and emission components in these profiles. In this paper, we present the spectra and the components. A subsequent paper will discuss the interpretation of these results.

  18. Collison-induced rototranslational absorption spectra of H2-He pairs at temperatures from 40 to 3000 K

    Borysow, Jacek; Frommhold, Lothar; Birnbaum, George

    1988-01-01

    The zeroth, first, and second spectral moments of the rototranslational collision-induced absorption (RT CIA) spectra of hydrogen-helium mixtures are calculated from the fundamental theory, for temperatures from 40 to 3000 K. With the help of simple analytical functions of three parameters and the information given, the RT CIA spectra of H2-He pairs can be generated on computers of small capacity, with rms deviations from exact quantum profiles of not more than a few percent. Such representations of the CIA spectra are of interest for work related to the atmospheres of the outer planets and cool stars. The theoretical spectra are in close agreement with existing laboratory measurements at various temperatures from about 77 to 3000 K.

  19. On-the-Fly ab Initio Semiclassical Dynamics of Floppy Molecules: Absorption and Photoelectron Spectra of Ammonia.

    Wehrle, Marius; Oberli, Solène; Vaníček, Jiří

    2015-06-01

    We investigate the performance of on-the-fly ab initio (OTF-AI) semiclassical dynamics combined with the thawed Gaussian approximation (TGA) for computing vibrationally resolved absorption and photoelectron spectra. Ammonia is used as a prototype of floppy molecules, whose potential energy surfaces display strong anharmonicity. We show that despite complications due to the presence of large amplitude motion, the main features of the spectra are captured by the OTF-AI-TGA, which—by definition—does not require any a priori knowledge of the potential energy surface. Moreover, the computed spectra are significantly better than those based on the popular global harmonic approximation. Finally, we probe the limit of the TGA to describe higher-resolution spectra, where long time dynamics is required. PMID:25928833

  20. Interpretation of unexpected behavior of infrared absorption spectra of ScF3 beyond the quasiharmonic approximation

    Piskunov, Sergei; Žguns, Pjotrs A.; Bocharov, Dmitry; Kuzmin, Alexei; Purans, Juris; Kalinko, Aleksandr; Evarestov, Robert A.; Ali, Shehab E.; Rocca, Francesco

    2016-06-01

    Scandium fluoride (ScF3), having cubic ReO3-type structure, has attracted much scientific attention due to its rather strong negative thermal expansion (NTE) in the broad temperature range from 10 to 1100 K. Here we use the results of diffraction and extended x-ray absorption fine-structure (EXAFS) spectroscopy to interpret the influence of NTE on the temperature dependence of infrared absorption spectra of ScF3. Original infrared absorption and EXAFS experiments in a large temperature range are presented and interpreted using ab initio lattice dynamics simulations within and beyond quasiharmonic approximations. We demonstrate that ab initio electronic structure calculations, based on the linear combination of atomic orbitals method with hybrid functionals, are able to reproduce well the experimental values of lattice parameter a0, band gap Eg, and lattice dynamics in ScF3. However, the simulations performed within quasiharmonic approximation fail to reproduce the temperature dependence of two infrared active bands due to the F-Sc-F bending (at 220 cm-1) and Sc-F stretching (at 520 cm-1) modes present in the infrared absorption spectra. To overcome this problem, an approach beyond the quasiharmonic approximation is proposed: It accounts for the negative thermal expansion of the lattice and for fluorine atom displacements due to strong F vibrational motion perpendicular to the cubic axes and allows us to explain qualitatively the temperature behavior of infrared spectra of ScF3.

  1. Calculation of emission and absorption spectra of LTE plasma by the STA [Super Transition Array] method

    Recent improvements in the Super Transition Array (STA) method for calculating Bound-Bound (BB) and Bound-Free (BF) emission and absorption spectra for LTE plasma are described and illustrated. The method accounts for all possible BB and BF radiative transitions in the plasma. Full detailed first order quantum relativistic treatment is used for calculating transition energies and probabilities. The enormous number of configurations are divided into sets of superconfigurations comprised of a collection of energetically grouped configurations. The contribution of the transition array between two superconfigurations to a specific one-electron transition is then represented by a Gaussian whose moments are calculated accurately using a technique that bypasses the necessity of direct summation over all the levels involved. The calculation of these moments involves the populations of the configurations given by their statistical weights and the Boltzmann factor. For each configuration within the super configuration we use zeroeth order energies in the Boltzmann factor corrected by a super configuration averaged first order term. The structure of the spectrum is increasingly revealed by splitting each STA into a number of smaller STAs. When the spectrum converges it describes the detailed 'UTA' structure, where each configuration-to-configuration array is represented by a separate Gaussian with first order energy in the Boltzmann factor. Convergence is reached with only a few thousand STAs, at most, which makes the calculations practical. It should be pointed out that in this treatment the STA moments are obtained by summing over all level-to-level transitions, rather than configuration-to-configuration average transitions. 4 refs., 9 figs

  2. Observation of π backbonding features appearing in Fe 2p X-ray absorption spectra and Fe 1s-4p-1s resonant X-ray emission spectra of RbMn[Fe(CN)6

    Satellite features by p backbonding (metal-to-ligand charge transfer) were observed in both Fe 2p (L3,2-edge) X-ray absorption spectra and 1s-4p-1s resonant X-ray emission spectra for RbMn[Fe(CN)6], which can be theoretically explained using common parameters. Fe L3,2-edge and Mn L3,2-edge X-ray absorption spectra for low temperature phase are also presented.

  3. Compact characterization of liquid absorption and emission spectra using linear variable filters integrated with a CMOS imaging camera.

    Wan, Yuhang; Carlson, John A; Kesler, Benjamin A; Peng, Wang; Su, Patrick; Al-Mulla, Saoud A; Lim, Sung Jun; Smith, Andrew M; Dallesasse, John M; Cunningham, Brian T

    2016-01-01

    A compact analysis platform for detecting liquid absorption and emission spectra using a set of optical linear variable filters atop a CMOS image sensor is presented. The working spectral range of the analysis platform can be extended without a reduction in spectral resolution by utilizing multiple linear variable filters with different wavelength ranges on the same CMOS sensor. With optical setup reconfiguration, its capability to measure both absorption and fluorescence emission is demonstrated. Quantitative detection of fluorescence emission down to 0.28 nM for quantum dot dispersions and 32 ng/mL for near-infrared dyes has been demonstrated on a single platform over a wide spectral range, as well as an absorption-based water quality test, showing the versatility of the system across liquid solutions for different emission and absorption bands. Comparison with a commercially available portable spectrometer and an optical spectrum analyzer shows our system has an improved signal-to-noise ratio and acceptable spectral resolution for discrimination of emission spectra, and characterization of colored liquid's absorption characteristics generated by common biomolecular assays. This simple, compact, and versatile analysis platform demonstrates a path towards an integrated optical device that can be utilized for a wide variety of applications in point-of-use testing and point-of-care diagnostics. PMID:27389070

  4. Compact characterization of liquid absorption and emission spectra using linear variable filters integrated with a CMOS imaging camera

    Wan, Yuhang; Carlson, John A.; Kesler, Benjamin A.; Peng, Wang; Su, Patrick; Al-Mulla, Saoud A.; Lim, Sung Jun; Smith, Andrew M.; Dallesasse, John M.; Cunningham, Brian T.

    2016-01-01

    A compact analysis platform for detecting liquid absorption and emission spectra using a set of optical linear variable filters atop a CMOS image sensor is presented. The working spectral range of the analysis platform can be extended without a reduction in spectral resolution by utilizing multiple linear variable filters with different wavelength ranges on the same CMOS sensor. With optical setup reconfiguration, its capability to measure both absorption and fluorescence emission is demonstrated. Quantitative detection of fluorescence emission down to 0.28 nM for quantum dot dispersions and 32 ng/mL for near-infrared dyes has been demonstrated on a single platform over a wide spectral range, as well as an absorption-based water quality test, showing the versatility of the system across liquid solutions for different emission and absorption bands. Comparison with a commercially available portable spectrometer and an optical spectrum analyzer shows our system has an improved signal-to-noise ratio and acceptable spectral resolution for discrimination of emission spectra, and characterization of colored liquid’s absorption characteristics generated by common biomolecular assays. This simple, compact, and versatile analysis platform demonstrates a path towards an integrated optical device that can be utilized for a wide variety of applications in point-of-use testing and point-of-care diagnostics. PMID:27389070

  5. How Van der Waals Interactions Influence the Absorption Spectra of Pheophorbide a Complexes: A Mixed Quantum-Classical Study.

    Megow, Jörg

    2015-10-01

    The computation of dispersive site energy shifts due to van der Waals interaction (London dispersion forces) was combined with mixed quantum-classical methodology to calculate the linear optical absorption spectra of large pheophorbide a (Pheo) dendrimers. The computed spectra agreed very well with the measurements considering three characteristic optical features occurring with increasing aggregate size: a strong line broadening, a redshift, and a low-energy shoulder. The improved mixed quantum-classical methodology is considered a powerful tool in investigating molecular aggregates. PMID:26275373

  6. First-principles calculation of principal Hugoniot and K-shell X-ray absorption spectra for warm dense KCl

    Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics (FPMD) method. Evolution of electronic structures as well as the influence of the approximate description of ionization on pressure (caused by the underestimation of the energy gap between conduction bands and valence bands) in the first-principles method are illustrated by the calculation. It is shown that approximate description of ionization in FPMD has small influence on Hugoniot pressure due to mutual compensation of electronic kinetic pressure and virial pressure. The calculation of X-ray absorption spectra shows that the band gap of KCl persists after the pressure ionization of the 3p electrons of Cl and K taking place at lower energy, which provides a detailed understanding to the evolution of electronic structures of warm dense matter

  7. First-Principles Calculation of Principal Hugoniot and K-Shell X-ray Absorption Spectra for Warm Dense KCl

    Zhao, Shijun; Kang, Wei; Li, Zi; Zhang, Ping; He, Xian-Tu

    2015-01-01

    Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics method. Evolution of electronic structures as well as the influence of the approximate description of ionization on pressure (caused by the underestimation of the energy gap between conduction bands and valence bands) in the first-principles method are illustrated by the calculation. Pressure ionization and thermal smearing are shown as the major factors to prevent the deviation of pressure from global accumulation along the Hugoniot. In addition, cancellation between electronic kinetic pressure and virial pressure further reduces the deviation. The calculation of X-ray absorption spectra shows that the band gap of KCl persists after the pressure ionization of the $3p$ electrons of Cl and K taking place at lower energy, which provides a detailed understanding to the evolution of electronic structures of warm dense matter.

  8. First-principles calculation of principal Hugoniot and K-shell X-ray absorption spectra for warm dense KCl

    Zhao, Shijun; Zhang, Shen; Kang, Wei, E-mail: weikang@pku.edu.cn [HEDPS, Center for Applied Physics and Technology, Peking University, Beijing 100871 (China); College of Engineering, Peking University, Beijing 100871 (China); Li, Zi [Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China); Zhang, Ping [HEDPS, Center for Applied Physics and Technology, Peking University, Beijing 100871 (China); Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China); He, Xian-Tu, E-mail: xthe@iapcm.ac.cn [HEDPS, Center for Applied Physics and Technology, Peking University, Beijing 100871 (China); College of Engineering, Peking University, Beijing 100871 (China); Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China)

    2015-06-15

    Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics (FPMD) method. Evolution of electronic structures as well as the influence of the approximate description of ionization on pressure (caused by the underestimation of the energy gap between conduction bands and valence bands) in the first-principles method are illustrated by the calculation. It is shown that approximate description of ionization in FPMD has small influence on Hugoniot pressure due to mutual compensation of electronic kinetic pressure and virial pressure. The calculation of X-ray absorption spectra shows that the band gap of KCl persists after the pressure ionization of the 3p electrons of Cl and K taking place at lower energy, which provides a detailed understanding to the evolution of electronic structures of warm dense matter.

  9. Interacting He and Ar atoms: Revised theoretical interaction potential, dipole moment, and collision-induced absorption spectra

    Coupled cluster quantum chemical calculations of the potential energy surface and the induced dipole surface are reported for the He–Ar van der Waals collisional complex. Spectroscopic parameters are derived from global analytical fits while an accurate value for the long-range dipole coefficient D7 is obtained by perturbation methods. Collision-induced absorption spectra are computed quantum mechanically and compared with existing measurements

  10. THEORY OF X-RAY-ABSORPTION SPECTRA IN PRO2 AND SOME OTHER RARE-EARTH COMPOUNDS

    OGASAWARA, H; KOTANI, A; OKADA, K; THOLE, BT

    1991-01-01

    We analyze rare-earth 3d-core x-ray-absorption spectra (3d XAS) in PrO2, as well as in CeO2, using the impurity Anderson model. It is shown that the interplay between the atomic multiplet coupling and the solid-state hybridization between rare-earth 4f and oxygen 2p states is essential in determinin

  11. Fine structures in the optical absorption spectra of photochemical silver in silver halides? A call for further research

    Georgiev, Mladen

    2007-01-01

    A survey is presented of the work done so far to check earlier claims that a fine structure may be observed to occur under certain circumstances in the impurity spectral range of the optical absorption spectra of silver halides following photostimulation in the intrinsic range. This structure, associated with the photochemical formation of silver specks, has been questioned over the years. We now weigh carefully the experimental evidence on the silver halides against a background of similar d...

  12. First-Principles Calculation of Principal Hugoniot and K-Shell X-ray Absorption Spectra for Warm Dense KCl

    Zhao, Shijun; Zhang, Shen; Kang, Wei; Li, Zi; Zhang, Ping; He, Xian-Tu

    2015-01-01

    Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics method. Evolution of electronic structures as well as the influence of the approximate description of ionization on pressure (caused by the underestimation of the energy gap between conduction bands and valence bands) in the first-principles method are illustrated by the calculation. Pressure ionization and thermal smearing are shown as the major factors to pr...

  13. Nucleic acid vibrational circular dichroism, absorption, and linear dichroism spectra. I. A DeVoe theory approach.

    Self, B D; Moore, D S

    1997-01-01

    Infrared (IR) vibrational circular dichroism (VCD), absorption, and linear dichroism (LD) spectra of four homopolyribonucleotides, poly(rA), poly(rG), poly(rC), and poly(rU), have been calculated, in the 1750-1550 cm-1 spectral region, using the DeVoe polarizability theory. A newly derived algorithm, which approximates the Hilbert transform of imaginaries to reals, was used in the calculations to obtain real parts of oscillator polarizabilities associated with each normal mode. The calculated...

  14. Research program in nuclear and solid state physics. [including pion absorption spectra and muon spin precession

    1974-01-01

    The survey of negative pion absorption reactions on light and medium nuclei was continued. Muon spin precession was studied using an iron target. An impulse approximation model of the pion absorption process implied that the ion will absorb almost exclusively on nucleon pairs, single nucleon absorption being suppressed by energy and momentum conservation requirements. For measurements on both paramagnetic and ferromagnetic iron, the external magnetic field was supplied by a large C-type electromagnet carrying a current of about 100 amperes.

  15. Study on the interaction between diphenhydramine and erythrosin by absorption,fluorescence and resonance Rayleigh scattering spectra

    2007-01-01

    In pH 4.5 Britton-Robinson(BR)buffer solution,erythrosin(ET)can react with diphenhydramine(DP)to form a 1:1 ion-association complex,which not only results in the change of the absorption spectra,but also results in the great enhancement of resonance Rayleigh scattering(RRS)and the quenching of fluorescence.Furthermore,a new RRS spectrum will appear,and the maximum RRS wavelength was located at about 580 nm.In this work,the spectral characteristics of the absorption,fluorescence and RRS,the optimum conditions of the reaction and the properties of an analytical chemistry were inves- tigated.A sensitive,simple and new method for the determination of DP by using erythrosin as a probe has been developed.The detection limits for DP were 0.0020μg/mL for RRS method,0.088μg/mL for absorption method and 0.094μg/mL for fluorophotometry.There was a linear relationship between the absorbance,RRS and fluorescence intensities and the drug concentration in the range of 0.0067-2.0, 0.29-6.4 and 0.31-3.2μg/mL,respectively.The effects of the interaction of diphenhydramine and erythrosin on the absorption,fluorescence and resonance Rayleigh scattering spectra were discussed. In light polarization experiment,the polarization of RRS at maximum wavelength was measured to be P =0.9779,and it revealed that the RRS spectrum of DP-ET complex consists mostly of resonance scat- tering and few resonance fluorescence.In this study,enthalpy of formation and mean polarizability were calculated by AM1 quantum chemistry method.In addition,the reaction mechanism and the rea- sons for the enhancement of scattering spectra and the energy transfer between absorption,fluores- cence and RRS were discussed.

  16. Time-dependent radiolytic yields at room temperature and temperature-dependent absorption spectra of the solvated electrons in polyols

    2007-01-01

    The molar extinction coefficients at the absorption maximum of the solvated electron spectrum have been evaluated to be 900, 970, and 1000 mol-1·m2 for 1,2-ethanediol (12ED), 1,2-propanediol (12PD), and 1,3-propanediol (13PD), respectively. These values are two-third or three-fourth of the value usually reported in the published report.Picosecond pulse radiolysis studies have aided in depicting the radiolytic yield of the solvated electron in these solvents as a function of time from picosecond to microsecond. The radiolytic yield in these viscous solvents is found to be strongly different from that of the water solution. The temperature dependent absorption spectra of the solvated electron in 12ED, 12PD, and 13PD have been also investigated. In all the three solvents, the optical spectra shift to the red with increasing temperature. While the shape of the spectra does not change in 13PD, a widening on the blue side of the absorption band is observed in 12ED and 12PD at elevated temperatures.

  17. pH-Induced changes in electronic absorption and fluorescence spectra of phenazine derivatives

    Ryazanova, O. A.; Voloshin, I. M.; Makitruk, V. L.; Zozulya, V. N.; Karachevtsev, V. A.

    2007-04-01

    The visible electronic absorption and fluorescence spectra as well as fluorescence polarization degrees of imidazo-[4,5-d]-phenazine (F1), 2-methylimidazo-[4,5-d]-phenazine (F2), 2-trifluoridemethylimidazo-[4,5-d]-phenazine (F3), 1,2,3-triazole-[4,5-d]-phenazine (F4) and their glycosides, imidazo-[4,5-d]-phenazine-N1-β- D-ribofuranoside (F1rib), 1,2,3-triazole-[4,5-d]-phenazine-N1-β- D-glucopyranoside (F4gl), were investigated in aqueous buffered solutions over the pH range of 0-12, where the spectral transformations were found to be reversible. The effects of protonation and deprotonation on spectral properties of these dyes were studied. We have determined the ranges of pH, where individual ionic species are predominant. In aqueous buffered solutions the fluorescence was found only for neutral species of F1, F1rib, F2, and F4gl dyes, whereas for the ionic forms of these dyes, as well as for F3 and F4 ones, the fluorescence has not been detected. The concentrational deprotonation p Ka values were evaluated from experimental data. It was shown that donor-acceptor properties of the substituent group in the second position of the pentagonal ring substantially affect the values of the deprotonation constants and the character of protonation for chromophore. The substitution of a hydrogen atom in the NH-group by the sugar residue blocks the formation of the anionic species, and results in enhancement of the dye emission intensity. The steep emission dependence for F1 and F1rib over pH range of 0-7 with intensities ratio of IpH 7/ IpH 1 = 60 allows us to propose them as possible indicator dyes in luminescence based pH sensors for investigation of processes accompanied by acidification, e.g. as gastric pH-sensors. A comparative analysis of the studied dyes has shown that F4gl is the most promising compound to be used as a fluorescent probe for investigation of molecular hybridization of nucleic acids.

  18. Ligand and Charge Dependence for Absorption Edge in XANES Spectra of TPP[Fe(Pc)L2]2 Systems

    Takahashi, Kei; Watanabe, Akie; Niki, Kaori; Hanasaki, Noriaki; Kanda, Akinori; Fujikawa, Takashi

    We apply real space full multiple scattering theory to interpret the Fe K-edge XANES spectra of TPP[Fe(Pc)L2]2 (L = CN, Cl and Br) systems, which show the giant magnetoresistance (GMR) at the low temperatures. In the previous paper, we have reported the absorption edge shift of the XANES spectra, whose origin remains unclear, for TPP[Fe(Pc)L2]2 systems. In order to clarify the relation between the charge of the Fe atom, the local structure of the axial ligand and the XANES spectra, we improve the calculation of the XANES spectra by taking into account the wider region including the neighboring Fe(Pc)L2 and TPP molecules. Our multiple scattering analyses suggest that the spectral shape is strongly influenced by the distance between a central Fe and axial ligands L. The number of Fe 3d electrons obtained by density functional theory calculations show weak dependence on the axial ligands L. The EXAFS spectra, the polarization dependence and the temperature dependence of the XANES spectra are also discussed.

  19. Effects of annealing treatment and gamma irradiation on the absorption and fluorescence spectra of Cr:GSGG laser crystal

    Sun, D. L.; Luo, J. Q.; Xiao, J. Z.; Zhang, Q. L.; Jiang, H. H.; Yin, S. T.; Wang, Y. F.; Ge, X. W.

    2008-09-01

    The influence of annealing treatments and gamma-ray irradiation on the absorption and fluorescence spectra of Cr:GSGG crystals grown by the Czochralski method has been investigated. Two absorption bands located near 686 nm and 1050 nm were weakened markedly after the crystal was re-annealed in H2 atmosphere, which is due to the Cr4+ ions being de-oxidized into Cr3+ ions. The other two weak additional absorption bands induced by gamma-ray irradiation appearing near 310 nm and 480 nm are ascribed to the Fe2+ ions and F-type color centers, respectively. In particular, the gamma-ray irradiation with a dose of 100 Mrad has an effect of improving slightly the luminescence properties of Cr:GSGG crystals. The improvement mechanism is analyzed and discussed.

  20. Searching for narrow absorption and emission lines in XMM-Newton spectra of gamma-ray bursts

    Campana, S; D'Avanzo, P; Ghirlanda, G; Melandri, A; Pescalli, A; Salafia, O S; Salvaterra, R; Tagliaferri, G; Vergani, S D

    2016-01-01

    We present the results of a spectroscopic search for narrow emission and absorption features in the X-ray spectra of long gamma-ray burst (GRB) afterglows. Using XMM-Newton data, both EPIC and RGS spectra, of six bright (fluence >10^{-7} erg cm^{-2}) and relatively nearby (z=0.54-1.41) GRBs, we performed a blind search for emission or absorption lines that could be related to a high cloud density or metal-rich gas in the environ close to the GRBs. We detected five emission features in four of the six GRBs with an overall statistical significance, assessed through Monte Carlo simulations, of <3.0 sigma. Most of the lines are detected around the observed energy of the oxygen edge at ~0.5 keV, suggesting that they are not related to the GRB environment but are most likely of Galactic origin. No significant absorption features were detected. A spectral fitting with a free Galactic column density (N_H) testing different models for the Galactic absorption confirms this origin because we found an indication of an...

  1. Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. III. Exact stochastic path integral evaluation

    A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is presented that requires only the straightforward solution of a stochastic differential equation. The approach converges rapidly enabling the calculation of spectra of large excitonic systems across the complete range of system parameters and for arbitrary bath spectral densities. With the numerically exact absorption and emission operators, one can also immediately compute energy transfer rates using the multi-chromophoric Förster resonant energy transfer formalism. Benchmark calculations on the emission spectra of two level systems are presented demonstrating the efficacy of the stochastic approach. This is followed by calculations of the energy transfer rates between two weakly coupled dimer systems as a function of temperature and system-bath coupling strength. It is shown that the recently developed hybrid cumulant expansion (see Paper II) is the only perturbative method capable of generating uniformly reliable energy transfer rates and emission spectra across a broad range of system parameters

  2. A Groundbased Imaging Study of Galaxies Causing DLA, subDLA, and LLS Absorption in Quasar Spectra

    Rao, Sandhya M; Turnshek, David A; Monier, Eric M; Nestor, Daniel B; Quider, Anna M

    2011-01-01

    We present results from a search for galaxies that give rise to damped Lyman alpha (DLA), subDLA, and Lyman limit system (LLS) absorption at redshifts 0.1 ~= 0.3 A) whose HI column densities were determined by measuring the Ly-alpha line in HST UV spectra. Photometric redshifts, galaxy colors, and proximity to the quasar sightline, in decreasing order of importance, were used to identify galaxies responsible for the absorption. Our sample includes 80 absorption systems for which the absorbing galaxies have been identified, of which 54 are presented here for the first time. The main results of this study are: (i) the surface density of galaxies falls off exponentially with increasing impact parameter, b, from the quasar sightline relative to a constant background of galaxies, with an e-folding length of ~46 kpc. Galaxies with b >~ 100 kpc calculated at the absorption redshift are statistically consistent with being unrelated to the absorption system. (ii) log N(HI) is inversely correlated with b at the 3.0 sig...

  3. Correlation between Soft X-ray Absorption and Emission Spectra of the Nitrogen Atoms within Imidazolium-Based Ionic Liquids.

    Horikawa, Yuka; Tokushima, Takashi; Takahashi, Osamu; Hoke, Hiroshi; Takamuku, Toshiyuki

    2016-08-01

    Soft X-ray absorption spectroscopy (XAS) has been performed on the N K-edge of two imidazolium-based ionic liquids (ILs), 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([C2mim][TFSA]) and 1-ethyl-3-methylimidazolium bromide ([C2mim][Br]), to clarify the electronic structures of the ILs. Soft X-ray emission spectroscopy (XES) has also been applied to the ILs by excitation at various X-ray energies according to the XAS spectra. It was possible to fully associate the XAS peaks with the XES peaks. Additionally, both XAS and XES spectra of the ILs were well reproduced by the theoretical spectra for a single-molecule model on [C2mim](+) and [TFSA](-) using density functional theory. The assignments for the XAS and XES peaks of the ILs were accomplished from both experimental and theoretical approaches. The theoretical XAS and XES spectra of [C2mim](+) and [TFSA](-) did not significantly depend on the conformations of the ions. The reproducibility of the theoretical spectra for the single-molecule model suggested that the interactions between the cations and anions are very weak in the ILs, thus scarcely influencing the electronic structures of the nitrogen atoms. PMID:27388151

  4. A Nano-Biosensor for DNA Sequence Detection Using Absorption Spectra of SWNT-DNA Composite

    J. Bansal

    2011-01-01

    Full Text Available A biosensor based on Single Walled Carbon Nanotube (SWNT-Poly (GTn ssDNA hybrid has been developed for medical diagnostics. The absorption spectrum of this assay is determined with the help of a Shimadzu UV-VIS-NIR spectrophotometer. Two distinct bands each containing three peaks corresponding to first and second van Hove singularities in the density of states of the nanotubes were observed in the absorption spectrum. When a single-stranded DNA (ssDNA having a sequence complementary to probic DNA is added to the ssDNA-SWNT conjugates, hybridization takes place, which causes the red shift of absorption spectrum of nanotubes. On the other hand, when the DNA is noncomplementary, no shift in the absorption spectrum occurs since hybridization between the DNA and probe does not take place. The red shifting of the spectrum is considered to be due to change in the dielectric environment around nanotubes.

  5. Sticking to (first) principles: quantum molecular dynamics and Bayesian probabilistic methods to simulate aquatic pollutant absorption spectra.

    Trerayapiwat, Kasidet; Ricke, Nathan; Cohen, Peter; Poblete, Alex; Rudel, Holly; Eustis, Soren N

    2016-08-10

    This work explores the relationship between theoretically predicted excitation energies and experimental molar absorption spectra as they pertain to environmental aquatic photochemistry. An overview of pertinent Quantum Chemical descriptions of sunlight-driven electronic transitions in organic pollutants is presented. Second, a combined molecular dynamics (MD), time-dependent density functional theory (TD-DFT) analysis of the ultraviolet to visible (UV-Vis) absorption spectra of six model organic compounds is presented alongside accurate experimental data. The functional relationship between the experimentally observed molar absorption spectrum and the discrete quantum transitions is examined. A rigorous comparison of the accuracy of the theoretical transition energies (ΔES0→Sn) and oscillator strength (fS0→Sn) is afforded by the probabilistic convolution and deconvolution procedure described. This method of deconvolution of experimental spectra using a Gaussian Mixture Model combined with Bayesian Information Criteria (BIC) to determine the mean (μ) and standard deviation (σ) as well as the number of observed singlet to singlet transition energy state distributions. This procedure allows a direct comparison of the one-electron (quantum) transitions that are the result of quantum chemical calculations and the ensemble of non-adiabatic quantum states that produce the macroscopic effect of a molar absorption spectrum. Poor agreement between the vertical excitation energies produced from TD-DFT calculations with five different functionals (CAM-B3LYP, PBE0, M06-2X, BP86, and LC-BLYP) suggest a failure of the theory to capture the low energy, environmentally important, electronic transitions in our model organic pollutants. However, the method of explicit-solvation of the organic solute using the quantum Effective Fragment Potential (EFP) in a density functional molecular dynamics trajectory simulation shows promise as a robust model of the hydrated organic

  6. Study on the interaction between fluoroquinolones and erythrosine by absorption, fluorescence and resonance Rayleigh scattering spectra and their application

    Wang, Jian; Liu, Zhongfang; Liu, Jiangtao; Liu, Shaopu; Shen, Wei

    2008-03-01

    In pH 4.4-4.5 Britton-Robinson (BR) buffer solution, fluoroquinolone antibiotics (FLQs) including ciprofloxacin (CIP), norfloxacin (NOR), levofloxacin (LEV) and lomefloxacin (LOM) could react with erythrosine (Ery) to form 1:1 ion-association complexes, which not only resulted in the changes of the absorption spectra and the quenching of fluorescence, but also resulted in the great enhancement of resonance Rayleigh scattering (RRS). These offered some indications of the determination of fluoroquinolone antibiotics by spectrophotometric, fluorescence and resonance Rayleigh scattering methods. The detection limits for fluoroquinolone antibiotics were in the range of 0.097-0.265 μg/mL for absorption methods, 0.022-0.100 μg/mL for fluorophotometry and 0.014-0.027 μg/mL for RRS method, respectively. Among them, the RRS method had the highest sensitivity. In this work, the spectral characteristics of the absorption, fluorescence and RRS, the optimum conditions of the reactions and the properties of the analytical chemistry were investigated. The methods have been successfully applied to determination of some fluoroquinolone antibiotics in human urine samples and tablets. Taking CIP-Ery system as an example, the charge distribution, the enthalpy of formation and the mean polarizability were calculated by density function theory (DFT) method. In addition, the reasons for the enhancement of scattering spectra were discussed.

  7. SYNCHROTRON POLARIZATION AND SYNCHROTRON SELF-ABSORPTION SPECTRA FOR A POWER-LAW PARTICLE DISTRIBUTION WITH FINITE ENERGY RANGE

    We have derived asymptotic forms for the degree of polarization of the optically thin synchrotron and for synchrotron self-absorption (SSA) spectra assuming a power-law particle distribution of the form N(γ) ∼ γ–p with γ1 2, especially for a finite high-energy limit, γ2, in the case of an arbitrary pitch angle. The new results inferred concern more especially the high-frequency range x >> η2 with parameter η = γ2/γ1. The calculated SSA spectra concern instantaneous photon emission where cooling effects are not considered. They have been obtained by also ignoring likely effects such as Comptonization, pair creation and annihilation, as well as magnetic photon splitting. To that aim, in addition to the two usual absorption frequencies, a third possible one has been derived and expressed in terms of the Lambert W function based on the analytical asymptotic form of the absorption coefficient, αν, for the high-frequency range ν >> ν2 (with ν2 the synchrotron frequency corresponding to γ2). We have shown that the latter frequency may not have realistic applications in astrophysics, except in the case of an adequate set of parameters allowing one to neglect Comptonization effects. More detailed calculations and discussions are presented.

  8. The X-ray spectra of optically selected Seyfert 2 galaxies. Are there any Sy2 galaxies with no absorption?

    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...

  9. Theoretical UV absorption spectra of hydrodynamically escaping O{sub 2}/CO{sub 2}-rich exoplanetary atmospheres

    Gronoff, G.; Mertens, C. J.; Norman, R. B. [NASA LaRC, Hampton, VA (United States); Maggiolo, R. [BIRA-IASB, Avenue Circulaire 3, 1180 Brussels (Belgium); Wedlund, C. Simon [Aalto University School of Electrical Engineering Department of Radio Science and Engineering, P.O. Box 13000, FI-00076 Aalto (Finland); Bell, J. [National Institute of Aerospace, Hampton, VA (United States); Bernard, D. [IPAG, Grenoble (France); Parkinson, C. J. [University of Michigan, MI (United States); Vidal-Madjar, A., E-mail: Guillaume.P.Gronoff@nasa.gov [Observatoire de Paris, Paris (France)

    2014-06-20

    Characterizing Earth- and Venus-like exoplanets' atmospheres to determine if they are habitable and how they are evolving (e.g., equilibrium or strong erosion) is a challenge. For that endeavor, a key element is the retrieval of the exospheric temperature, which is a marker of some of the processes occurring in the lower layers and controls a large part of the atmospheric escape. We describe a method to determine the exospheric temperature of an O{sub 2}- and/or CO{sub 2}-rich transiting exoplanet, and we simulate the respective spectra of such a planet in hydrostatic equilibrium and hydrodynamic escape. The observation of hydrodynamically escaping atmospheres in young planets may help constrain and improve our understanding of the evolution of the solar system's terrestrial planets' atmospheres. We use the dependency of the absorption spectra of the O{sub 2} and CO{sub 2} molecules on the temperature to estimate the temperature independently of the total absorption of the planet. Combining two observables (two parts of the UV spectra that have a different temperature dependency) with the model, we are able to determine the thermospheric density profile and temperature. If the slope of the density profile is inconsistent with the temperature, then we infer the hydrodynamic escape. We address the question of the possible biases in the application of the method to future observations, and we show that the flare activity should be cautiously monitored to avoid large biases.

  10. Absorption and Recurrence Spectra of Sodium Rydberg Atom in a Strong External Magnetic Field

    WANGDe-Hua; LINSheng-Lu

    2004-01-01

    Using core-scattered closed-orbit theory, we calculate the photoabsorption and the scaled recurrence spectra of sodium Rydberg atom in strong magnetic fied below ionization threshoM. The non-Coulombic nature of the ionic core have been modified by a model potential, which includes an attractive Coulomb potential and a short-ranged core potential. A family of core-scattered nonhydrogenic closed orbits have also been discovered. The Fourier transformed spectra of sodium atom have allowed direct comparison between peaks in such plot and the scaled action values of closed orbits. The new peaks in the recurrence spectra of sodium atom have been considered as effects caused by the core scattering of returning waves at the ionic core. The results are compared with those of hydrogen case, which show that the core-scattered effects play an important role in alkali-metal atoms.

  11. Absorption and Recurrence Spectra of Sodium Rydberg Atom in a Strong External Magnetic Field

    WANG De-Hua; LIN Sheng-Lu

    2004-01-01

    Using core-scattered closed-orbit theory, we calculate the photoabsorption and the scaled recurrence spectra of sodium Rydberg atom in strong magnetic field below ionization threshold. The non-Coulombic nature of the ionic core have been modified by a model potential, which includes an attractive Coulomb potential and a short-ranged core potential. A family of core-scattered nonhydrogenic closed orbits have also been discovered. The Fourier transformed spectra of sodium atom have allowed direct comparison between peaks in such plot and the scaled action values of closed orbits. The new peaks in the recurrence spectra of sodium atom have been considered as effects caused by the core scattering of returning waves at the ionic core. The results are compared with those of hydrogen case, which show that the core-scattered effects play an important role in alkali-metal atoms.

  12. Disentangling vibronic and solvent broadening effects in the absorption spectra of coumarin derivatives for dye sensitized solar cells.

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

    2015-05-01

    We simulate from first-principles the absorption spectra of five structure-related coumarin derivatives utilized in dye sensitized solar cells (DSSCs), investigating the vibronic and solvent contributions to the position and width of the spectra in ethanol. Ground and excited state potential energy surfaces (PESs) are modeled by Density Functional Theory (DFT) and its time-dependent (TD) expression for the excited state (TD-DFT). The solute vibronic structure associated with the spectrum is calculated by a TD formalism, accounting for both Duschinsky and temperature effects, while solvent inhomogeneous broadening is evaluated according to Marcus' theory, computing the solvent reorganization energy by the state-specific implementation of the polarizable continuum model (PCM) within TD-DFT. We adopted both the standard hybrid PBE0 and the range separated CAM-B3LYP functionals showing that the latter performs better both concerning the vibronic and solvent-induced contributions to the absorption lineshape. The different predictions of the two functionals are then rationalized in terms of the charge transfer (CT) character of the transitions showing that, in this class of compounds, it is strongly dependent on the nuclear structure. Such a dependence introduces a bias in the PBE0 PES that has a drastic impact on the vibronic spectra. We show that both the intrinsic vibronic structure and the solvent broadening play a relevant role in differentiating the absorption width of the five dyes. In this sense, our results provide a guide to understand the sources of spectral broadening of this family of dyes, a valuable help for a rational design of new molecules to improve DSSC devices. PMID:25848730

  13. A panchromatic modification of the light absorption spectra of metal-organic frameworks.

    Otal, E H; Kim, M L; Calvo, M E; Karvonen, L; Fabregas, I O; Sierra, C A; Hinestroza, J P

    2016-05-10

    The optical absorption of UiO-66-NH2 MOF was red-shifted using a diazo-coupling reaction. The modifications performed with naphthols and aniline yielded reddish samples, and the modifications with diphenylaniline yielded dark violet ones. The photocatalytic activity of these modified MOFs was assessed for methylene blue degradation, showing a good performance relative to traditional TiO2. The degradation performance was found to correlate with the red shift of the absorption edge. These findings suggest potential applications of these materials in photocatalysis and in dye sensitized solar cells. PMID:27071816

  14. Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

    Coriani, Sonia; Koch, Henrik

    2015-11-01

    We present a simple scheme to compute X-ray absorption spectra (e.g., near-edge absorption fine structure) and core ionisation energies within coupled cluster linear response theory. The approach exploits the so-called core-valence separation to effectively reduce the excitation space to processes involving at least one core orbital, and it can be easily implemented within any pre-existing coupled cluster code for low energy states. We further develop a perturbation correction that incorporates the effect of the excluded part of the excitation space. The correction is shown to be highly accurate. Test results are presented for a set of molecular systems for which well converged results in full space could be generated at the coupled cluster singles and doubles level of theory only, but the scheme is straightforwardly generalizable to all members of the coupled cluster hierarchy of approximations, including CC3.

  15. UV absorption spectra and kinetics for alkyl and alkyl peroxy radicals originating from di-tert-butyl ether

    Nielsen, O.J.; Sehested, J.; Langer, S.; Ljungström, E.; Wängberg, I.

    Alkyl, (CH3)(3)COC(CH3)(2)CH2, and alkyl peroxy, (CH3)(3)COC(CH3)(2)CH2O2, radicals from di-tert-butyl ether (DTBE), have been studied in the gas phase at 296 K. A pulse radiolysis UV absorption technique was used to measure the spectra and kinetics. Absorption cross sections were quantified over......) s(-1) was found. The rate constants for the reaction of the alkyl peroxy radicals with NO and NO2 were determined to be (1.8 +/- 0.2) X 10(-12) and (9.9 +/- 1.3) X 10(-12) cm(3) molecule(-1) s(-1), respectively. As a part of the work the rate constants k(F + DTBE) and k(OH + DTBE) were determined to...

  16. Built-in electric field effect on optical absorption spectra of strained (In,Ga)N–GaN nanostructures

    Based on the effective-mass and the one band parabolic approximations, first order linear, third-order nonlinear and total optical properties related to 1s–1p intra-conduction band transition in wurtzite strained (In,Ga)N–GaN spherical QDs are calculated. The built-in electric field effect, due to the spontaneous and piezoelectric components, is investigated variationally under finite confinement potential. The results reveal that size and internal composition of the dot have a great influence on in-built electric field which affects strongly the optical absorption spectra. It is also found that the modulation of the absorption coefficient, which is suitable for the better performance of optical device applications, can be easily obtained by adjusting geometrical size and internal composition

  17. The effect of pathological processes on absorption and scattering spectra of samples of bile and pancreatic juice

    Giraev, K. M.; Ashurbekov, N. A.; Magomedov, M. A.; Murtazaeva, A. A.; Medzhidov, R. T.

    2015-07-01

    Spectra of optical transmission coefficients and optical reflectance for bile and pancreatic juice samples were measured experimentally for different forms of pathologies of the pancreas within the range of 250-2500 nm. The absorption and scattering spectra, as well as the spectrum of the anisotropy factor of scattering, were determined based on the results obtained using the reverse Monte Carlo method. The surface morphology for the corresponding samples of the biological media was studied employing electron microscopy. The dynamics of the optical properties of the biological media was determined depending on the stage of the pathology. It has been demonstrated that the results of the study presented are in a good agreement with pathophysiological data and could supplement and broaden the results of conventional methods for diagnostics of the pancreas.

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

    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.

  19. Autler-Townes doublet in the absorption spectra for the transition between excited states of cold cesium atoms

    Liang Qiang-Bing; Yang Bao-Dong; Yang Jian-Feng; Zhang Tian-Cai; Wang Jun-Min

    2010-01-01

    Autler-Townes splitting in absorption spectra of the excited states 6 2P3/2 - 82S1/2 of cold cesium atoms confined in a magneto-optical trap has been observed.Experimental data of the Autler-Townes splitting fit well to the dressedatom theory,by which the fact of the cold atoms dressed by cooling/trapping laser beams is revealed.The results of the theoretical fitting with experiment not only told us the effective Rabi frequency cold atoms experienced,but also could be used for measuring the probability amplitudes of the dressed states.

  20. High resolution infrared absorption spectra, crystal field, and relaxation processes in CsCdBr_3:Pr^3+

    Popova, M. N.; Chukalina, E. P.; Malkin, B. Z.; Iskhakova, A. I.; Antic-Fidancev, E.; P Porcher; Chaminade, J.P.

    2000-01-01

    High resolution low-temperature absorption spectra of 0.2% Pr^3+ doped CsCdBr_3 were measured in the spectral region 2000--7000 cm-1. Positions and widths of the crystal field levels within the 3H5, 3H4, 3F2, and 3F3 multiplets of the Pr^3+ main center have been determined. Hyperfine structure of several spectral lines has been found. Crystal field calculations were carried out in the framework of the semiphenomenological exchange charge model (ECM). Parameters of the ECM were determined by f...

  1. Study of absorption spectra of Er.sup.3+./sup. in KTaO.sub.3./sub. crystals

    Skvortsov, A. P.; Trepakov, Vladimír; Kapphan, S.; Dejneka, Alexandr; Jastrabík, Lubomír

    2009-01-01

    Roč. 51, č. 7 (2009), s. 1470-1472. ISSN 1063-7834. [All-Russia Conference on Physics of Ferroelectrics /18./ (VKS-XVIII). St. Petersburg, 09.06.2008-14.06.2008] R&D Projects: GA ČR GA202/08/1009; GA AV ČR KAN301370701; GA MŠk(CZ) 1M06002 Institutional research plan: CEZ:AV0Z10100522 Keywords : KTaO 3 * impurity Er 3+ * absorption spectra Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.721, year: 2009

  2. Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm

    Thomsen, Bo; Hansen, Mikkel Bo; Seidler, Peter;

    2012-01-01

    We report the theory and implementation of vibrational coupled cluster (VCC) damped response functions. From the imaginary part of the damped VCC response function the absorption as function of frequency can be obtained, requiring formally the solution of the now complex VCC response equations. The...... results from the recently reported [P. Seidler, M. B. Hansen, W. Györffy, D. Toffoli, and O. Christiansen, J. Chem. Phys. 132, 164105 (2010)] vibrational configuration interaction damped response function calculated using a symmetric Lanczos algorithm. Calculations of IR spectra of oxazole, cyclopropene...

  3. Toward the completion of measurement of absorption spectra of 20 amino acids and 5 bases of nuclear acids over wide energy range

    Absorption spectra of biomolecules over wide energy range are very important to study their radiation effects in terms of the optical approximation proposed by Platzman. Using synchrotron radiation we accumulated absorption spectra of amino acids and bases of nuclear acids. Now we will be able to complete the measurement for all 20 amino acids and all 5 bases of nuclear acids within one year. Here we report mainly about basic techniques to obtain precise data. (author)

  4. Experimental and theoretical studies of the VUV emission and absorption spectra of H2, HD and D2 molecules

    The aim of this thesis is to carry out an experimental study of the absorption and emission spectra of the D2 and HD isotopes, with high resolution, in the VUV domain and to supplement it by a theoretical study of the excited electronic states involved in the observed transitions. The emission spectra of HD and D2 are produced by Penning discharge source operating under low pressure and are recorded in the spectral range 78 - 170 nm. The recorded spectra contains more than 20.000 lines. The analysis of the spectrum consists in identifying and assigning the lines to the electronic transitions between energy levels of the molecule. The present analysis is based on our theoretical calculations of the ro-vibrational energy levels of the excited electronic states and the transition probabilities from these states towards the energy levels of the fundamental state. The theoretical results are obtained by resolving the coupled equations between the excited electronic states B1Σu1, B'1Σu1, C1Πu1 and D1Πu1, taking into account the nonadiabatic couplings between these states, and they are obtained in the adiabatic approximation for the excited electronic states B''B-bar1Σu+, D'1Πu1 and D''1Πu1. The equations are resolved using a modern method based on the discretization variables representation method. In addition, we have carried out a study of the absorption spectra of the HD and D2 molecules

  5. Temperature effects in the absorption spectra and exciton luminescence in ammonium halides

    Warm-up behavior of the first maximum exciton absorption bands in ammonium halides is explored. Under phase transition occurs offset of bands, bound both with changing a parameter of lattice, and efficient mass of exciton. Warm-up dependency of quantum leaving a luminescence of self-trapped excitons in ammonium halides is measured. (author)

  6. Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin

    Abdali, Salim; Niehaus, T.A.; Jalkanen, Karl J.;

    2003-01-01

    The endogenous morphine-like pentapeptide, [Leu]enkephalin, which binds to the opiate receptor in the brain, spinal core and gut, is the subject of this study. Vibrational absorption (VA) measurements were carried out on [Leu] enkephalin in non-polar solvent, DMSO-D6 to stabilize the environment...

  7. The Linear Absorption and Pump-Probe Spectra of Cylindrical Molecular Aggregates

    Bednarz, Mariusz; Knoester, Jasper

    2001-01-01

    We study the optical response of Frenkel excitons in molecular J aggregates with a cylindrical geometry. Such aggregates have recently been prepared for a class of cyanine dyes and are akin to the rod- and ring-shaped light-harvesting systems found in certain bacteria. The linear absorption spectrum

  8. Modelling High Resolution Absorption Spectra with ExoMolLine Lists: NH3and CH4

    Barton, E. J.; Yurchenko, S. N.; Tennyson, J.;

    [1]. For this reason, a smart collaboration has been established between Optical Diagnostics Group at DTU and ExoMol, to combine high resolution spectra measured at elevated temperatures and empirically tuned ab initio methods to produce suitable molecular line lists for modelling molecules in...

  9. The SLUGGS survey: Globular cluster stellar population trends from weak absorption lines in stacked spectra

    Usher, Christopher; Brodie, Jean P; Romanowsky, Aaron J; Strader, Jay; Conroy, Charlie; Foster, Caroline; Pastorello, Nicola; Pota, Vincenzo; Arnold, Jacob A

    2014-01-01

    As part of the SLUGGS survey, we stack 1137 Keck DEIMOS spectra of globular clusters from 10 galaxies to study their stellar populations in detail. The stacked spectra have median signal to noise ratios of $\\sim 90$ \\AA$^{-1}$. Besides the calcium triplet, we study weaker sodium, magnesium, titanium and iron lines as well as the H$\\alpha$ and higher order Paschen hydrogen lines. In general, the stacked spectra are consistent with old ages and a Milky Way-like initial mass function. However, we see different metal line index strengths at fixed colour and magnitude, and differences in the calcium triplet--colour relation from galaxy to galaxy. We interpret this as strong evidence for variations in the globular cluster colour--metallicity relation between galaxies. Two possible explanations for the colour--metallicity relation variations are that the average ages of globular clusters vary from galaxy to galaxy or that the average abundances of light elements (i.e. He, C, N and O) differ between galaxies. Stackin...

  10. Ultraviolet–visible absorption, Raman, vibration spectra of pure silver and Ag–Cu clusters: A density functional theory study

    The UV–visible absorption spectra of Agn and Agn−1Cu1 (n=2–8, 13, 20, 32) clusters were investigated in the framework of TD-DFT using LC-ωPBE (ω=0.40) and the Raman and vibration spectra of Agn and Agn−1Cu1 (n=2–8, 13, 20, 32, 55) clusters were calculated by the DFT/GGA/PBE. The UV–visible absorption, Raman, vibration spectra of pure silver and Ag–Cu clusters are related with their sizes, compositions and structures. Blueshifts are obviously observed as following: from Ag2 to Ag3, from Ag4 to Ag13, from Ag20 to Ag32, from Ag1Cu1 to Ag2Cu1, from Ag3Cu1 to Ag4Cu1, from Ag5Cu1 to Ag12Cu1, from Ag19Cu1 to Ag31Cu1, and from Agn to Agn−1Cu1 (n=2–8, 20, 32); redshifts obviously appear as following changes: from Ag3 to Ag4 and from Ag13 to Ag20, from Ag2Cu1 to Ag3Cu1, from Ag4Cu1 to Ag5Cu1, from Ag13Cu1 to Ag19Cu1, and from Ag13 to Ag12Cu1. On the whole, the wavelengths of the maximum Raman peaks of pure Ag and Ag–Cu clusters lower with increasing cluster size; the intensities of the maximum Raman peaks of pure Ag and Ag–Cu clusters are weakly wavy as clusters change from Ag2 to Ag8, from Ag1Cu1 to Ag7Cu1, then, they (except Ag12Cu1) gradually strengthen with increasing cluster size, however, the intensity of Ag12Cu1 is larger than that of Ag19Cu1. The wavenumbers and intensities of the maximum vibration peaks of pure Ag and Ag–Cu clusters fluctuate with increasing cluster size. The calculated vibrational and Raman spectroscopy of pure Ag and Ag–Cu clusters may be helpful in determining sizes and structures of experimental clusters. - Graphical abstract: The absorption spectra of silver and Ag-Cu clusters are related with their sizes and compositions. Blueshifts and redshifts are observed as sizes and compositions vary.

  11. Treatment of the emission and absorption spectra of a general formalism Λ-type three-level atom driven by a two-mode field with nonlinearities

    An analytical expression of the emission and absorption spectra, for a Λ-type three-level cavity-bound atom interacting with a two-mode cavity field, is given using the dressed states of the system. We take explicitly into account the existence of forms of nonlinearities of both the field and the intensity-dependent atom-field coupling. The characteristics of the emission and absorption spectra for binomial and squeezed coherent states of the modes are exhibited. The effects of the mean number of photons, detuning and the nonlinearity forms on the spectra are analysed

  12. Manifestation of Hubbard and covalent correlations in absorption spectra of YBa2Cu3O6+x films

    The absorption spectra of single-crystal YBa2Cu3O6+x films with various doping levels from x approx 0.35 to x approx 0.9 have been measured in the energy range of 0.3-3eV. The absorption spectral composition is analyzed in terms of intraband and interband transitions as well as local Cu2+ dd-transitions. It is concluded that the dxy → dx2-y2 transition at 1.5 eV reflects the strengthening of covalent of bonding (pd-hybridization) in process of metallization while the spectral peak at approx 1.8 eV provides information about the contribution of electron correlations, since they are sensitive to the opening of the spin gap in the insulator and to antiferromagnetic fluctuations in the metal. The covalent (1.5 eV) and correlation ( approx 1.8 eV) absorption peaks have been found to compete during metallization. However the coexistence of these bands allows one to speak about the validity of the correlation polaron model according to which there exists covalent Cu-O bonding within the polaron moving in the environment of the Hubbard antiferromagnetic fluctuations

  13. XMM-Newton Survey of Local O VII Absorption Lines in the Spectra of Active Galactic Nuclei

    Fang, Taotao; Bullock, James S; Ma, Renyi

    2015-01-01

    Highly ionized, z=0 metal absorption lines detected in the X-ray spectra of background active galactic nuclei (AGNs) provide an effective method to probe the hot ($T\\sim10^6$ K) gas and its metal content in and around the Milky Way. We present an all-sky survey of the $K_{\\alpha}$ transition of the local O VII absorption lines obtained by Voigt-profile fitting archival XMM-Newton observations. A total of 43 AGNs were selected, among which 12 are BL Lac-type AGNs, and the rest are Seyfert 1 galaxies. At above the $3\\sigma$ level the local O VII absorption lines were detected in 21 AGNs, among which 7 were newly discovered in this work. The sky covering fraction, defined as the ratio between the number of detections and the sample size, increases from at about 40% for all targets to 100% for the brightest targets, suggesting a uniform distribution of the O VII absorbers. We correlate the line equivalent width with the Galactic coordinates and do not find any strong correlations between these quantities. Some AG...

  14. Systematic trend of water vapour absorption in red giant atmospheres revealed by high resolution TEXES 12 micron spectra

    Ryde, N; Farzone, M; Richter, M J; Josselin, E; Harper, G M; Eriksson, K; Greathouse, T K

    2014-01-01

    The structures of the outer atmospheres of red giants are very complex. The notion of large optically thick molecular spheres around the stars (MOLspheres) has been invoked in order to explain e.g. spectro-interferometric observations. However, high-resolution spectra in the mid-IR do not easily fit into this picture. They rule out any large sphere of water vapour in LTE surrounding red giants. Our aim here is to investigate high-resolution, mid-infrared spectra for a range of red giants, from early-K to mid M. We have recorded 12 microns spectra of 10 well-studied bright red giants, with TEXES on the IRTF. We find that all giants in our study cooler than 4300 K, spanning a range of effective temperatures, show water absorption lines stronger than expected. The strengths of the lines vary smoothly with spectral type. We identify several spectral features in the wavelength region that undoubtedly are formed in the photosphere. From a study of water-line ratios of the stars, we find that the excitation temperat...

  15. Multiple-scattering approach to the x-ray-absorption spectra of perovskite-type compounds

    Kitamura, Michihide; Muramatsu, Shinji; Sugiura, Chikara

    1988-04-01

    The metal K x-ray-absorption near-edge structure has been calculated for the first time from a multiple-scattering formalism for the perovskite-type compounds KMnF3, KFeF3, KCoF3, KNiF3, and KZnF3. The calculation includes the effects of a core hole and of Madelung corrections for crystal potentials. It is shown that the results including the lifetime-broadening effect are in good agreement with the experiment of Shulman et al.

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

    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.

  17. Emission from water vapor and absorption from other gases at 5-7.5 μm in Spitzer-IRS Spectra Of Protoplanetary Disks

    We present spectra of 13 T Tauri stars in the Taurus-Auriga star-forming region showing emission in Spitzer Space Telescope Infrared Spectrograph 5-7.5 μm spectra from water vapor and absorption from other gases in these stars' protoplanetary disks. Seven stars' spectra show an emission feature at 6.6 μm due to the ν2 = 1-0 bending mode of water vapor, with the shape of the spectrum suggesting water vapor temperatures >500 K, though some of these spectra also show indications of an absorption band, likely from another molecule. This water vapor emission contrasts with the absorption from warm water vapor seen in the spectrum of the FU Orionis star V1057 Cyg. The other 6 of the 13 stars have spectra showing a strong absorption band, peaking in strength at 5.6-5.7 μm, which for some is consistent with gaseous formaldehyde (H2CO) and for others is consistent with gaseous formic acid (HCOOH). There are indications that some of these six stars may also have weak water vapor emission. Modeling of these stars' spectra suggests these gases are present in the inner few AU of their host disks, consistent with recent studies of infrared spectra showing gas in protoplanetary disks.

  18. A Reverse Monte Carlo study of H+D Lyman alpha absorption from QSO spectra

    Levshakov, S A; Takahara, F

    1997-01-01

    A new method based on a Reverse Monte Carlo [RMC] technique and aimed at the inverse problem in the analysis of interstellar (intergalactic) absorption lines is presented. The line formation process in chaotic media with a finite correlation length $(l > 0)$ of the stochastic velocity field (mesoturbulence) is considered. This generalizes the standard assumption of completely uncorrelated bulk motions $(l \\equiv 0)$ in the microturbulent approximation which is used for the data analysis up-to-now. It is shown that the RMC method allows to estimate from an observed spectrum the proper physical parameters of the absorbing gas and simultaneously an appropriate structure of the velocity field parallel to the line-of-sight. The application to the analysis of the H+D Ly$\\alpha$ profile is demonstrated using Burles & Tytler [B&T] data for QSO 1009+2956 where the DI Ly$\\alpha$ line is seen at $z_a = 2.504$. The results obtained favor a low D/H ratio in this absorption system, although our upper limit for the ...

  19. Light-absorbing aldol condensation products in acidic aerosols: Spectra, kinetics, and contribution to the absorption index

    Nozière, Barbara; Esteve, William

    The radiative properties of aerosols that are transparent to light in the near-UV and visible, such as sulfate aerosols, can be dramatically modified when mixed with absorbing material such as soot. In a previous work we had shown that the aldol condensation of carbonyl compounds produces light-absorbing compounds in sulfuric acid solutions. In this work we report the spectroscopic and kinetic parameters necessary to estimate the effects of these reactions on the absorption index of sulfuric acid aerosols in the atmosphere. The absorption spectra obtained from the reactions of six different carbonyl compounds (acetaldehyde, acetone, propanal, butanal, 2-butanone, and trifluoroacetone) and their mixtures were compared over 190-1100 nm. The results indicated that most carbonyl compounds should be able to undergo aldol condensation. The products are oligomers absorbing light in the 300-500 nm region where few other compounds absorb, making them important for the radiative properties of aerosols. Kinetic experiments in 96-75 wt% H 2SO 4 solutions and between 273 and 314 K gave an activation energy for the rate constant of formation of the aldol products of acetaldehyde of -(70±15) kJ mol -1 in 96 wt% solution and showed that the effect of acid concentration was exponential. A complete expression for this rate constant is proposed where the absolute value in 96 wt% H 2SO 4 and at 298 K is scaled to the Henry's law coefficient for acetaldehyde and the absorption cross-section for the aldol products assumed in this work. The absorption index of stratospheric sulfuric acid aerosols after a 2-year residence time was estimated to 2×10 -4, optically equivalent to a content of 0.5% of soot and potentially significant for the radiative forcing of these aerosols and for satellite observations in channels where the aldol products absorb.

  20. Monte Carlo inversion of hydrogen and metal lines from QSO absorption spectra

    Levshakov, S A; Kegel, W H; Levshakov, Sergei A.; Agafonova, Irina I.; Kegel, Wilhelm H.

    2000-01-01

    A new method, based on the simulated annealing algorithm and aimed at theinverse problem in the analysis of intergalactic (interstellar) complex spectraof hydrogen and metal lines, is presented. We consider the process of lineformation in clumpy stochastic media accounting for fluctuating velocity anddensity fields (mesoturbulence). This approach generalizes our previous ReverseMonte Carlo and Entropy-Regularized Minimization methods which were applied tovelocity fluctuations only. The method allows one to estimate, from an observedsystem of spectral lines, both the physical parameters of the absorbing gas andappropriate structures of the velocity and density distributions along the lineof sight. The validity of the computational procedure is demonstrated using aseries of synthetic spectra that emulate the up-to-date best quality data. HI,CII, SiII, CIV, SiIV, and OVI lines, exhibiting complex profiles, were fittedsimultaneously. The adopted physical parameters have been recovered with asufficiently high accu...

  1. On shape of NMR absorption spectra and cross-relaxation in hetero nuclear spin system

    Zobov, V E; Rodionova, O E

    2001-01-01

    The dynamic theory of the heteronuclear spin systems in solid bodies at high temperatures is developed. The system of the nonlinear integral equations is obtained for the time spin correlation functions in the approximation of the self-consistent fluctuating local field. The corrections, originating due to the fluctuating local fields correlations, existing in the real lattices, are accounted for thereby. The theory is applied to describing available experimental data for the LiF crystal (with two nuclei kinds). The free precession signals for the Li and F nuclei, as well as, the harmonic cross-relaxation spectra, the sup 6 Li isotope cross-polarization and the sup 8 Li isotope depolarization are calculated by the magnetic field orientations along the basic crystallographic axes. Good agreement between theory and experiment is achieved

  2. Theoretical calculations of absorption spectra of GaNAsBi-based MQWs operating at 1.55 μm

    By applying the band anticrossing model combined with the envelope function formalism, a theoretical study of optoelectronic properties of lattice matched GaNAsBi-based multiple quantum wells (MQWs) operating at 1.55 μm was performed. Indeed, the electronic band structure of 4.5 nm GaN.04As.89Bi.07/GaAs double quantum wells (DQWs) was computed for a barrier width (Lb) varying from 1 to 12 nm. We found that the coupling between GaNAsBi wells which occurs for Lb ≤ 8 nm, modifies the confined energies levels and the fundamental interband transition of the coupled GaNAsBi/GaAs DQWs. This produces a slight shift of the wavelength emission from 1.55 μm. We have also discussed the coupling effect on the in-plane carrier effective mass and the optical absorption spectra of these DQWs. Basing on the enhancement of electron mobility and the slight amelioration of absorption peak magnitude brought by the well coupling, we have chosen the GaN.04As.89Bi.07/GaAs DQWs with Lb = 3.5 nm and Lw modified to 4.3 nm as a candidate for optoelectronic devices operating exactly at 1.55 μm. Finally, we are focused on the investigation of the optical properties of 7(GaAs)3.56(GaN.04As.89Bi.07)4.1 superlattices (SLs) operating at 1.55 μm especially the absorption coefficient behavior. - Highlights: • Band anticrossing model and envelope function formalism were used in this study. • Coupling between GaNAsBi wells improves the electron mobility of the studied DQWs. • For 4.5 nm GaN.04As.89Bi.07/GaAs DQWs, the coupling effect occurs for Lb ≤ 7 nm. • Optical absorption spectra of GaN.04As.89Bi.07/GaAs DQWs were calculated. • 7(GaAs)3.5 6(GaN.04As.89Bi.07)4.1 SLs can operate at 1.55 μm at room temperature

  3. Theoretical calculations of absorption spectra of GaNAsBi-based MQWs operating at 1.55 μm

    Ben Nasr, A.; Habchi, M.M.; Bilel, C.; Rebey, A., E-mail: ahmed.rebey@fsm.rnu.tn; El Jani, B.

    2015-10-25

    By applying the band anticrossing model combined with the envelope function formalism, a theoretical study of optoelectronic properties of lattice matched GaNAsBi-based multiple quantum wells (MQWs) operating at 1.55 μm was performed. Indeed, the electronic band structure of 4.5 nm GaN{sub .04}As{sub .89}Bi{sub .07}/GaAs double quantum wells (DQWs) was computed for a barrier width (L{sub b}) varying from 1 to 12 nm. We found that the coupling between GaNAsBi wells which occurs for L{sub b} ≤ 8 nm, modifies the confined energies levels and the fundamental interband transition of the coupled GaNAsBi/GaAs DQWs. This produces a slight shift of the wavelength emission from 1.55 μm. We have also discussed the coupling effect on the in-plane carrier effective mass and the optical absorption spectra of these DQWs. Basing on the enhancement of electron mobility and the slight amelioration of absorption peak magnitude brought by the well coupling, we have chosen the GaN{sub .04}As{sub .89}Bi{sub .07}/GaAs DQWs with L{sub b} = 3.5 nm and L{sub w} modified to 4.3 nm as a candidate for optoelectronic devices operating exactly at 1.55 μm. Finally, we are focused on the investigation of the optical properties of 7(GaAs){sub 3.5}6(GaN{sub .04}As{sub .89}Bi{sub .07}){sub 4.1} superlattices (SLs) operating at 1.55 μm especially the absorption coefficient behavior. - Highlights: • Band anticrossing model and envelope function formalism were used in this study. • Coupling between GaNAsBi wells improves the electron mobility of the studied DQWs. • For 4.5 nm GaN{sub .04}As{sub .89}Bi{sub .07}/GaAs DQWs, the coupling effect occurs for L{sub b} ≤ 7 nm. • Optical absorption spectra of GaN{sub .04}As{sub .89}Bi{sub .07}/GaAs DQWs were calculated. • 7(GaAs){sub 3.5} 6(GaN{sub .04}As{sub .89}Bi{sub .07}){sub 4.1} SLs can operate at 1.55 μm at room temperature.

  4. PHOTOIONIZATION MODELING OF OXYGEN K ABSORPTION IN THE INTERSTELLAR MEDIUM: THE CHANDRA GRATING SPECTRA OF XTE J1817-330

    Gatuzz, E.; Mendoza, C. [Centro de Fisica, Instituto Venezolano de Investigaciones Cientificas (IVIC), P.O. Box 20632, Caracas 1020A (Venezuela, Bolivarian Republic of); Garcia, J.; Lohfink, A. [Department of Astronomy and Maryland Astronomy Center for Theory and Computation, University of Maryland, College Park, MD 20742 (United States); Kallman, T. R.; Witthoeft, M. [NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Bautista, M. A. [Department of Physics, Western Michigan University, Kalamazoo, MI 49008 (United States); Palmeri, P.; Quinet, P., E-mail: egatuzz@ivic.gob.ve, E-mail: claudio@ivic.gob.ve, E-mail: javier@astro.umd.edu, E-mail: alohfink@astro.umd.edu, E-mail: timothy.r.kallman@nasa.gov, E-mail: michael.c.witthoeft@nasa.gov, E-mail: manuel.bautista@wmich.edu, E-mail: palmeri@umons.ac.be, E-mail: quinet@umons.ac.be [Astrophysique et Spectroscopie, Universite de Mons-UMONS, B-7000 Mons (Belgium)

    2013-05-01

    We present detailed analyses of oxygen K absorption in the interstellar medium (ISM) using four high-resolution Chandra spectra toward the X-ray low-mass binary XTE J1817-330. The 11-25 A broadband is described with a simple absorption model that takes into account the pile-up effect and results in an estimate of the hydrogen column density. The oxygen K-edge region (21-25 A) is fitted with the physical warmabs model, which is based on a photoionization model grid generated with the XSTAR code with the most up-to-date atomic database. This approach allows a benchmark of the atomic data which involves wavelength shifts of both the K lines and photoionization cross sections in order to fit the observed spectra accurately. As a result we obtain a column density of N{sub H} = 1.38 {+-} 0.01 Multiplication-Sign 10{sup 21} cm{sup -2}; an ionization parameter of log {xi} = -2.70 {+-} 0.023; an oxygen abundance of A{sub O}= 0.689{sup +0.015}{sub -0.010}; and ionization fractions of O I/O = 0.911, O II/O = 0.077, and O III/O = 0.012 that are in good agreement with results from previous studies. Since the oxygen abundance in warmabs is given relative to the solar standard of Grevesse and Sauval, a rescaling with the revision by Asplund et al. yields A{sub O}=0.952{sup +0.020}{sub -0.013}, a value close to solar that reinforces the new standard. We identify several atomic absorption lines-K{alpha}, K{beta}, and K{gamma} in O I and O II and K{alpha} in O III, O VI, and O VII-the last two probably residing in the neighborhood of the source rather than in the ISM. This is the first firm detection of oxygen K resonances with principal quantum numbers n > 2 associated with ISM cold absorption.

  5. Artificial intelligence applied to the automatic analysis of absorption spectra. Objective measurement of the fine structure constant

    Bainbridge, Matthew B

    2016-01-01

    A new and fully-automated method is presented for the analysis of high-resolution absorption spectra (GVPFIT). The method has broad application but here we apply it specifically to the problem of measuring the fine structure constant at high redshift. For this we need objectivity and reproducibility. GVPFIT is also motivated by the importance of obtaining a large statistical sample of measurements of $\\Delta\\alpha/\\alpha$. Interactive analyses are both time consuming and complex and automation makes obtaining a large sample feasible. Three numerical methods are unified into one artificial intelligence process: a genetic algorithm that emulates the Darwinian processes of reproduction, mutation and selection, non-linear least-squares with parameter constraints (VPFIT), and Bayesian model averaging. In contrast to previous methodologies, which relied on a particular solution as being the most likely model, GVPFIT plus Bayesian model averaging derives results from a large set of models, and helps overcome systema...

  6. Sensitivity of absorption spectra to surface segregation in InGaN/GaN quantum well structures

    We investigate the influence of the indium surface segregation on absorption spectra in InGaN/GaN quantum well structures having different indium amount. Results of the mathematical modeling show that such influence is more pronounced in quantum well structures with high indium amounts. The origin of this effect is related to the interplay between the indium surface segregation and internal electrostatic fields. Our theoretical analysis is performed using semiconductor Bloch equations within the Hartree-Fock approximation including into consideration excitonic effects. Results of the global sensitivity analysis evidence that the influence of the indium surface segregation is less than one order of magnitude in comparison with the impact of the quantum-well width and indium molar fraction. Also, the influence of the indium surface segregation is not the same for each interface of the quantum well

  7. Fine structures in the optical absorption spectra of photochemical silver in silver halides? A call for further research

    Georgiev, Mladen

    2007-01-01

    A survey is presented of the work done so far to check earlier claims that a fine structure may be observed to occur under certain circumstances in the impurity spectral range of the optical absorption spectra of silver halides following photostimulation in the intrinsic range. This structure, associated with the photochemical formation of silver specks, has been questioned over the years. We now weigh carefully the experimental evidence on the silver halides against a background of similar data on the alkali halides, where competing processes run slower. We come to the conclusion that present day advances in experimental techniques may be quite adequate for providing a solid experimental basis to solve the problem unambiguously.

  8. FTIR spectrometer with 30 m optical cell and its applications to the sensitive measurements of selective and nonselective absorption spectra

    Ponomarev, Yu. N.; Solodov, A. A.; Solodov, A. M.; Petrova, T. M.; Naumenko, O. V.

    2016-07-01

    A description of the spectroscopic complex at V.E. Zuev Institute of Atmospheric Optics, SB RAS, operating in a wide spectral range with high threshold sensitivity to the absorption coefficient is presented. Measurements of weak lines and nonselective spectra of CO2 and H2O were performed based on the built setup. As new application of this setup, positions and intensities of 152 weak lines of H2O were measured between 2400 and 2560 cm-1 with threshold sensitivity of 8.6×10-10 cm-1, and compared with available calculated and experimental data. Essential deviations between the new intensity measurements and calculated data accepted in HITRAN 2012 and GEISA 2015 forthcoming release are found.

  9. Transmittance spectra of the CuGa3Se5 ternary compound near the fundamental absorption edge

    The CuGa3Se5 ternary compound films are produced by laser deposition at the substrate temperatures 480 and 580 K. The composition and structure of the films are studied. It is shown that, similarly to the corresponding crystals, the CuGa3Se5 films crystallize into the imperfect chalcopyrite structure. The transmittance spectra near the fundamental absorption edge are used to establish the energies and nature of optical transitions. The energies of crystal-field splitting (Δcr) and spin-orbit splitting (ΔSO of the valence band of the CuGa3Se5 ternary compound are calculated in the context of the Hopfield quasi-cubic model.

  10. Transmittance spectra of the CuGa{sub 3}Se{sub 5} ternary compound near the fundamental absorption edge

    Bodnar, I. V., E-mail: chemzav@bsuir.by [Belarusian State University of Information and Radio Electronics (Belarus)

    2011-04-15

    The CuGa{sub 3}Se{sub 5} ternary compound films are produced by laser deposition at the substrate temperatures 480 and 580 K. The composition and structure of the films are studied. It is shown that, similarly to the corresponding crystals, the CuGa{sub 3}Se{sub 5} films crystallize into the imperfect chalcopyrite structure. The transmittance spectra near the fundamental absorption edge are used to establish the energies and nature of optical transitions. The energies of crystal-field splitting ({Delta}{sub cr}) and spin-orbit splitting ({Delta}{sub SO} of the valence band of the CuGa{sub 3}Se{sub 5} ternary compound are calculated in the context of the Hopfield quasi-cubic model.