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Sample records for absorption spectra

  1. 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...

  2. Optical absorption spectra of Ag-11 isomers

    Martinez, Jose Ignacio; Fernandez, E. M.

    2009-01-01

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

  3. X-ray absorption spectra of plasmas

    PENG; Yonglun彭永伦; HAN; Xiaoying韩小英; LI; Jiaming李家明; DING; Yaonan丁耀南; YANG; Jiamin杨家敏; ZHENG; Zhijian郑志坚

    2002-01-01

    In this paper we present a theoretical method to calculate the absorption spectra of hot dense plasmas. Based on our fully relativistic treatment incorporated with the quantum defect theory to handle the huge number of transition arrays from many configurations with high principal quantum number, we can calculate the absorption spectra for any element or multi-element plasmas with little computational efforts. We calculate the absorption spectra of C10H1605 plasmas, which are in good agreement with the experimental spectra. We can then provide diagnostic analysis for plasmas in relevant inertial confinement fusion (lCF) experiments; namely not only to determine plasmas' temperatures and densities, but also to provide the population densities of various ionic stages. Our theoretical method verified by "benchmark experiments" will be a basic tool to provide "precise" opacity data for the ICF research.``

  4. Stability properties of wines by absorption spectra

    Larena, A.; Vega, J.

    1986-03-01

    The temporal evolution of absorption spectra (370-700 nm) of different spanish wines has been studied by us under the influence of air presence, and the light exposition. In particular, we have exposed the wines to a magenta light. Nevertheless, the color coordinates of wine show a little relative variation (0.1-1 %)

  5. Absorption spectra of AA-stacked graphite

    Chiu, C W; Lee, S H; Chen, S C; Lin, M F [Department of Physics, National Cheng Kung University, Taiwan (China); Shyu, F L, E-mail: fl.shyu@msa.hinet.ne, E-mail: mflin@mail.ncku.edu.t [Department of Physics, ROC Military Academy, 830 Kaohsiung, Taiwan (China)

    2010-08-15

    AA-stacked graphite shows strong anisotropy in geometric structures and velocity matrix elements. However, the absorption spectra are isotropic for the polarization vector on the graphene plane. The spectra exhibit one prominent plateau at middle energy and one shoulder structure at lower energy. These structures directly reflect the unique geometric and band structures and provide sufficient information for experimental fitting of the intralayer and interlayer atomic interactions. On the other hand, monolayer graphene shows a sharp absorption peak but no shoulder structure; AA-stacked bilayer graphene has two absorption peaks at middle energy and abruptly vanishes at lower energy. Furthermore, the isotropic features are expected to exist in other graphene-related systems. The calculated results and the predicted atomic interactions could be verified by optical measurements.

  6. 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.

  7. Ultraviolet absorption and epidermal-transmittance spectra in foliage

    Day, T.A.; Howells, B.W.; Rice, W.J. (Dept. of Biology, West Virginia Univ., Morgantown, WV (United States))

    1994-01-01

    We examined the UV absorption spectra and the epidermal-transmittance spectra (280-350 nm) of foliage from 42 plant species. Sun foliage was sampled from naturally growing individuals of seven species in each of six life forms comprising two evergreen groups (gymnosperms and angiosperms) and four deciduous angiosperm groups (trees, shrubs and vines, herbaceous dicotyledons and grasses). There were large differences in absorption spectra of whole-leaf extracts among species. While absorbance declined with increasing wavelength in most woody species, there was a through in absorbance around 300 nm in many herbaceous species. Absorption spectra were negatively correlated with epidermal-transmittance spectra in 31 of the 42 species. Relationships between absorbance and transmittance did not follow the theoretical exponential function. Species rankings of UV-screening effectiveness were similar when we assessed it by using epidermal transmittance at single wavelengths (300 or 320 nm) or different UV-action spectra to weight epidermal-transmittance spectra and estimate the levels of biologically effective UV reaching the mesophyll. Thus, differences in absolute epidermal transmittance among species appeared to overshadow spectral differences. Nevertheless, the differences we found in the internal UV spectral regime in foliage suggest that whole-plant action spectra will differ among species. While species rankings of UV-screening effectiveness were similar when different action spectra were used, the absolute amounts of biologically effective UV reaching the mesophyll of species varied considerably when different action spectra were used. (au) (46 refs.)

  8. 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.

  9. THEORETICAL STUDY OF THE ABSORPTION SPECTRA OF TRIAMTERENE

    M. Ramegowda

    2013-03-01

    Full Text Available ABSTRACT: Time dependent density functional theory (TDDFT calculations have been carried out to study the electronic structure and the UV absorption spectra of Triamterene. The UV spectra have been investigated with inclusion of solvent effect. The B3LYP functional with a 6-31G(d, p basis sets have been used to compute absorption energies. The solvent effects have been described within the polarizable continuum model (PCM. The geometries are optimized using density functional theory (DFT with B3LYP functional combined with 6-31G(d, p basis sets. The vertical absorption energies both in gas phase and in polar solvents such as ethanol, methanol and water were computed. Red-shift of the absorption maximum in the polar solvents is discussed in terms of electrostatic interaction energy, oscillator strength and dipole moment.

  10. Absorption spectra of alkali-C₆₀ nanoclusters.

    Rabilloud, Franck

    2014-10-28

    We investigate the absorption spectra of alkali-doped C60 nanoclusters, namely C60Nan, C60Kn, and C60Lin, with n = 1, 2, 6, 12, in the framework of the time-dependent density-functional theory (TDDFT). We study the dependence of the absorption spectra on the nature of the alkali. We show that in few cases the absorption spectra depend on the arrangement of the alkali atoms over the fullerene, though sometimes the absorption spectra do not allow us to distinguish between different configurations. When only one or two alkali atoms are adsorbed on the fullerene, the optical response of alkali-doped C60 is similar to that of the anion C60(-) with a strong response in the UV domain. In contrast, for higher concentration of alkali, a strong optical response is predicted in the visible range, particularly when metal-metal bonds are formed. The weak optical response of the I(h)-symmetry C60Li12 is proposed to be used as a signature of its structure.

  11. A Simple Demonstration of Absorption Spectra Using Tungsten Holiday Lights

    Birriel, Jennifer J.

    2009-01-01

    In a previous paper submitted to the Demonstrations section (Birriel 2008, "Astronomy Education Review," 7, 147), I discussed using commercially available incandescent light bulbs for the purpose of demonstrating absorption spectra in the classroom or laboratory. This demonstration solved a long-standing problem that many of astronomy instructors…

  12. 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...

  13. Absorption spectra of C60 and C70 thin films

    周维亚; 解思深; 钱生法; 周棠; 赵日安; 王刚; 钱露茜; 李文治

    1996-01-01

    The spectra of Cm and Cm thin films over a wide energy range (0.6 to 6.5eV) are measured by transmission spectroscopy and photothermal deflection spectroscopy (PDS), and the optical absorption coefficients are obtained. The optical transitions for the Cm and Cw thin films are analyzed according to the molecular orbital model. The weak absorption spectra of the fullerenes are similar to that of amorphous silicon. The optical energy gaps are given by Tauc’s plots as 1.75 and 1.65eV for C60 and C70 thin films, respectively. The disorders in the fullerene films, which resulted in band-tail state or defect state, are indicated by Urbach edge and sub-gap absorption. It is the disorder that brought the difficulty in determination of the energy gap for fullerenes. The effects of the deflection medium and substrate on the weak absorption spectra of fullerene films are also discussed.

  14. Absorption spectra of crystalline limestones experimentally deformed or tectonised

    Cervelle, B.; ChayéD'Albissin, M.; Gouet, G.; Visocekas, R.

    1982-11-01

    Diffuse-reflectance spectra have been measured for a series of samples of Carrara marble experimentally deformed under different cylindrical stress ( P = 0, 100, 250, 500, 980 bars). The creation of point defects that results has been shown up classically by irradiation with β rays (40 krads), thus producing a typical blue coloration linked with the formation of colour centres. The diffuse-reflectance spectra, measured on powders with a microscope-spectrometer in the visible range (400-800 nm), allow the determination of the absorption spectra by means of the Kubelka-Munk function. These absorption spectra have been measured for each of the deformed samples, as well as for different fractions of a very deformed specimen subsequently heated at temperatures between 100 and 500° C for a fixed time. In the same way, tectonised crystalline limestones, of various origins, were studied without any other treatment than the irradiation with β rays. From this study the following preliminary conclusions have been drawn: (1) The absorption spectrum of an undeformed but merely irradiated specimen of crystalline limestone is practically monotonous, but in the deformed specimens a broad band of absorption appears, having a maximum at 620 nm with several shoulders, the chief of which is at 520 nm. (2) This absorption band shows the existence of colour centres, the density of which can be estimated relatively by means of the chromaticity coordinates x and y of the C.I.E. obtained from the diffuse-reflectance spectra (C.I.E. = Commission Internationale de l'Éclairage). (3) An overgrinding of calcite generates defects that have the same spectra as those produced during the experimental deformation. Consequently, in obtaining the powders of grain size 50-80 μm needed for the diffuse spectrometry, great care must be exercised. (4) For a given confining pressure, the defect density is proportional to the deformation rate. (5) One can calibrate the effect of the annealing of

  15. Implications for High Energy Blazar Spectra from Intergalactic Absorption Calculations

    Stecker, F

    2008-01-01

    Given a knowledge of the density spectra intergalactic low energy photons as a function of redshift, one can derive the intrinsic gamma-ray spectra and luminosities of blazars over a range of redshifts and look for possible trends in blazar evolution. Stecker, Baring & Summerlin have found some evidence hinting that TeV blazars with harder spectra have higher intrinsic TeV gamma-ray luminosities and indicating that there may be a correlation of spectral hardness and luminosity with redshift. Further work along these lines, treating recent observations of the blazers lES02291+200 and 3C279 in the TeV and sub-TeV energy ranges, has recently been explored by Stecker & Scully. GLAST will observe and investigate many blazars in the GeV energy range and will be sensitive to blazers at higher redshifts. I examine the implications high redshift gamma-ray absorption for both theoretical and observational blazer studies.

  16. Transient absorption spectra of the laser-dressed hydrogen atom

    Murakami, Mitsuko; Chu, Shih-I.

    2013-10-01

    We present a theoretical study of transient absorption spectra of laser-dressed hydrogen atoms, based on numerical solutions of the time-dependent Schrödinger equation. The timing of absorption is controlled by the delay between an extreme ultra violet (XUV) pulse and an infrared (IR) laser field. The XUV pulse is isolated and several hundred attoseconds in duration, which acts as a pump to drive the ground-state electron to excited p states. The subsequent interaction with the IR field produces dressed states, which manifest as sidebands between the 1s-np absorption spectra separated by one IR-photon energy. We demonstrate that the population of dressed states is maximized when the timing of the XUV pulse coincides with the zero crossing of the IR field, and that their energies can be manipulated in a subcycle time scale by adding a chirp to the IR field. An alternative perspective to the problem is to think of the XUV pulse as a probe to detect the dynamical ac Stark shifts. Our results indicate that the accidental degeneracy of the hydrogen excited states is removed while they are dressed by the IR field, leading to large ac Stark shifts. Furthermore, we observe the Autler-Townes doublets for the n=2 and 3 levels using the 656 nm dressing field, but their separation does not agree with the prediction by the conventional three-level model that neglects the dynamical ac Stark shifts.

  17. 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

  18. Optical Absorption Spectra of Hydrous Wadsleyite to 32 GPa

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

    2009-05-01

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

  19. Effects of compositional variation on absorption spectra of lunar pyroxenes

    Hazen, R. M.; Bell, P. M.; Mao, H. K.

    1978-01-01

    Polarized absorption spectra of lunar pyroxenes with a range of iron, calcium, magnesium, titanium and chromium contents were measured on polished, oriented single crystals; spectral data on pure synthetic FeSiO3 were also recorded. The bands at 1 and 2 microns were found to vary significantly in position with composition within the pyroxene quadrilateral; wavelengths increased with increasing calcium and iron. In the visible region, a weak band at 640 nm correlates in intensity with Cr2O3, but not with titanium as had been previously suggested. The 505-nm ferrous iron peak is a sharp doublet in most low-calcium pyroxenes but a singlet in augites. A peak at 475 nm and an intense absorption edge below 700 nm correlated with titanium content.

  20. Picosecond kinetics and Sn absorption spectra of retinoids and carotenoids

    Bondarev, Stanislav L.; Tikhomirov, S. A.; Bachilo, Sergei M.

    1991-05-01

    Light energy absorption, as well as the subsequent photochemical and photophysical processes of cis -+trans isomerisation (vision and bacteriorhodopsin photosynthesis) and energy transfer (photosynthesis in green plants and micro organisms) take place in a pigment-protein complex including polyene chromophors, retinoids and carotenoids. Picosecond and subpicosecond studies of the spectral and kinetic characteristics of these processes are carried out in both complex photoreceptor and photosynthetic ms'2 and model systems with the use of solutions of retinoids and carotenoids.36 The lifetimes of the lower singlet-exited states S (21A; ) ofsome carotenoids in toluene at room temperature have been measured by the method of picosecond photolysis and amount to 8.6+/- 0.5 for all-trans-fl -carotene1 and 5.2 0.6 PS for canthaxanthin.5 /3 -carotene fluorescence at room temperature is practically absent, its yield being less than iO (Ref. 7). /1 -carotene fluorescence at 77 and 4.2 K in isopentane discovered by us8 is characterized by yields of (4+/-2) .iO and (8+/-3) . i0- and lifetimes of(4+/-2) .iO' and (8+/-3) .iO' and is due to the transitions from the higher S(1' B) state. The picosecond transient S -S absorption of/I - carotene in different solvents at 293 K is characterized by spectra in the 550-600 nm range.8 For retinoids, there is one work (Ref. 4) which gives the S, +-Si absorption spectrum of the Schiff base (aldimine) of retinal with amaz 465 mn in n-hexane at 290 K. The duration of transient absorption was 21 5 ps, although the fluorescence kinetics measured in this work (Ref. 4) at 298 K were characterized by two-component decay with r1 = 22 and r2 = 265 ps. The transient picosecond absorption spectra for retinal are absent in the literature and the lifetimes of its singlet-excited state at room temperature, measured by absorption and fluorescence, amount to 20+/-10 Ps in n-hexane3 and 17 Ps in ethanol,'9 respectively.

  1. Visible absorption spectra of radiation exposed SIRAD dosimeters

    Butson, Martin J [Department of Physics and Materials Science, City University of Hong Kong, Kowloon Tong, Hong Kong (China); Cheung Tsang [Department of Physics and Materials Science, City University of Hong Kong, Kowloon Tong, Hong Kong (China); Yu, Peter K N [Department of Physics and Materials Science, City University of Hong Kong, Kowloon Tong, Hong Kong (China)

    2006-12-07

    SIRAD badge dosimeters are a new type of personal dosimeter designed to measure radiation exposure up to 200 R and give a visual qualitative measurement of exposure. This is performed using the active dosimeter window, which contains a radiochromic material amalgamated in the badge assembly. When irradiated, the badges active window turns blue, which can be matched against the given colour chart for a qualitative assessment of the exposure received. Measurements have been performed to analyse the absorption spectra of the active window, and results show that the window automatically turns a blue colour upon irradiation and produces two peaks in the absorption spectra located at 617 nm and 567 nm. When analysed with a common computer desktop scanner, the optical density response of the film to radiation exposure is non-linear but reproducible. The net OD of the film was 0.21 at 50 R exposure and 0.31 at 200 R exposure when irradiated with a 6 MV x-ray energy beam. When compared to the calibration colour strips at 6 MV x-ray energy the film's OD response matches relatively well within 3.5%. An approximate 8% reduction in measured OD to exposure was seen for 250 kVp x-rays compared to 6 MV x-rays. The film provides an adequate measurement and visually qualitative assessment of radiation exposure for levels in the range of 0 to 200 R. (note)

  2. Qualitative Analysis of Liquid Hydrocarbon Mixtures by Absorption Spectra of Their Vapors

    Vesnin, V. L.

    2016-11-01

    Absorption spectra of saturated vapors of hydrocarbons and their mixtures were studied near their first overtones. Absorption spectra of hydrocarbons in the liquid and vapor states were compared. The ability to analyze qualitatively the compositions of liquid hydrocarbon mixtures using absorption spectra of their vapors was demonstrated. Indirect evidence suggested that the nonlinear absorption as a function of concentration that was seen in liquid hydrocarbon mixtures was negligible in their vapors.

  3. 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.

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

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

    2010-03-15

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

  5. Estimation of damped oscillation associated spectra from ultrafast transient absorption spectra

    van Stokkum, Ivo H. M.; Jumper, Chanelle C.; Snellenburg, Joris J.; Scholes, Gregory D.; van Grondelle, Rienk; Malý, Pavel

    2016-11-01

    When exciting a complex molecular system with a short optical pulse, all chromophores present in the system can be excited. The resulting superposition of electronically and vibrationally excited states evolves in time, which is monitored with transient absorption spectroscopy. We present a methodology to resolve simultaneously the contributions of the different electronically and vibrationally excited states from the complete data. The evolution of the excited states is described with a superposition of damped oscillations. The amplitude of a damped oscillation cos(ωnt)exp(-γnt) as a function of the detection wavelength constitutes a damped oscillation associated spectrum DOASn(λ) with an accompanying phase characteristic φn(λ). In a case study, the cryptophyte photosynthetic antenna complex PC612 which contains eight bilin chromophores was excited by a broadband optical pulse. Difference absorption spectra from 525 to 715 nm were measured until 1 ns. The population dynamics is described by four lifetimes, with interchromophore equilibration in 0.8 and 7.5 ps. We have resolved 24 DOAS with frequencies between 130 and 1649 cm-1 and with damping rates between 0.9 and 12 ps-1. In addition, 11 more DOAS with faster damping rates were necessary to describe the "coherent artefact." The DOAS contains both ground and excited state features. Their interpretation is aided by DOAS analysis of simulated transient absorption signals resulting from stimulated emission and ground state bleach.

  6. 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.

  7. Correcting METIS spectra for telluric absorption to maximize spectral fidelity

    Uttenthaler, Stefan; Seifahrt, Andreas; Kendrew, Sarah; Blommaert, Joris A D L; Pantin, Eric J; Brandl, Bernhard R; Molster, Frank J; Venema, Lars; Lenzen, Rainer; Parr-Burman, Phil; Siebenmorgen, Ralf; 10.1117/12.856697

    2010-01-01

    METIS is a mid-infrared instrument proposed for the European Extremely Large Telescope (E-ELT). It is designed to provide imaging and spectroscopic capabilities in the 3 - 14 micron region up to a spectral resolution of 100000. One of the novel concepts of METIS is that of a high-resolution integral field spectrograph (IFS) for a diffraction-limited mid-IR instrument. While this concept has many scientific and operational advantages over a long-slit spectrograph, one drawback is that the spectral resolution changes over the field of view. This has an impact on the procedures to correct for telluric absorption lines imprinted on the science spectra. They are a major obstacle in the quest to maximize spectral fidelity, the ability to distinguish a weak spectral feature from the continuum. The classical technique of division by a standard star spectrum, observed in a single IFS spaxel, cannot simply be applied to all spaxels, because the spectral resolution changes from spaxel to spaxel. Here we present and disc...

  8. Mg II Absorption Systems in SDSS QSO Spectra

    Nestor, D B; Rao, S M

    2004-01-01

    We present the results of a MgII absorption-line survey using QSO spectra from the SDSS EDR. Over 1,300 doublets with rest equivalent widths greater than 0.3\\AA and redshifts $0.366 \\le z \\le 2.269$ were identified and measured. We find that the $\\lambda2796$ rest equivalent width ($W_0^{\\lambda2796}$) distribution is described very well by an exponential function $\\partial N/\\partial W_0^{\\lambda2796} = \\frac{N^*}{W^*} e^{-\\frac{W_0}{W^*}}$, with $N^*=1.187\\pm0.052$ and $W^*=0.702\\pm0.017$\\AA. Previously reported power law fits drastically over-predict the number of strong lines. Extrapolating our exponential fit under-predicts the number of $W_0 \\le 0.3$\\AA systems, indicating a transition in $dN/dW_0$ near $W_0 \\simeq 0.3$\\AA. A combination of two exponentials reproduces the observed distribution well, suggesting that MgII absorbers are the superposition of at least two physically distinct populations of absorbing clouds. We also derive a new redshift parameterization for the number density of $W_0^{\\lambd...

  9. Recommendations for the presentation of infrared absorption spectra in data collections condensed phases

    Becker, E D

    2013-01-01

    Recommendations for the Presentation of Infrared Absorption Spectra in Data Collections-A. Condensed Phases presents the recommendations related to the infrared spectra of condensed phase materials that are proposed for permanent retention in data collections. These recommendations are based on two reports published by the Coblentz Society. This book emphasizes the three levels of quality evaluation for infrared spectra as designated by the Coblentz Society, including critically defined physical data, research quality analytical spectra, and approved analytical spectra. This text discusses the

  10. 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.

  11. Assignment of benzodiazepine UV absorption spectra by the use of photoelectron spectroscopy

    Khvostenko, O. G.; Tzeplin, E. E.; Lomakin, G. S.

    2002-04-01

    Correlations between singlet transition energies and energy gaps of corresponding pairs of occupied and unoccupied molecular orbitals were revealed in a series of benzodiazepines. The occupied orbital energies were taken from the photoelectron spectra of the compound investigated, the unoccupied ones were obtained from MNDO/d calculations, and the singlet energies were taken from the UV absorption spectra. The correspondence of the singlet transitions to certain molecular orbitals was established using MNDO/d calculations and comparing between UV and photoelectron spectra. It has been concluded that photoelectron spectroscopy can be applied for interpretation of UV absorption spectra of various compounds on the basis of similar correlations.

  12. 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

  13. 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.

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

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

    2012-01-01

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

  15. The Extragalactic Background Light and Absorption in Gamma Ray Spectra

    Gilmore, Rudy C.

    2008-03-01

    Recent state-of-the-art semi-analytic models (SAMs) can now accurately model the history of galaxy formation and evolution. These SAMs utilize a 'forward evolution' approach and include all of the important processes for determining photon emission from galaxies, such as cooling and shock heating of gas, galaxy mergers, star formation and aging, supernova and AGN feedback, and the reprocessing of light by dust. I will be presenting our group's latest prediction of the extra-galactic background light based on this work and will discuss the implications for the attenuation of VHE gamma rays from distant sources due to pair-production. These results will be compared to recent limits placed on the EBL by observations of GeV and TeV blazar spectra by experiments such as H.E.S.S., MAGIC and VERITAS. The implications for reconstructing the intrinsic spectra of distant blazars will be addressed.

  16. Absorption spectra of tiny gold and silver objects

    Scaffardi, Lucia B. [CIOp - CONICET-CIC, CC 124, 1900 La Plata (Argentina); Area de Ciencias Basicas, Facultad de Ingenieria, UNLP (Argentina); Tocho, Jorge O. [CIOp - CONICET-CIC, CC 124, 1900 La Plata (Argentina); Departamento de Fisica, Facultad de Ciencias Exactas, UNLP (Argentina)], E-mail: jorget@ciop.unlp.edu.ar

    2008-05-15

    Optical properties of very small metallic objects are discussed. Extinction spectra in the visible and near IR are performed for sizing tiny metallic objects. Both free and bound electrons contributions to dielectric function and its dependence with size are considered to explain the experimental results. Calculations for structured objects like core-coat spherical particles and bimetallic alloys are discussed and compared with recent experimental results.

  17. On the nitrogen-induced far-infrared absorption spectra

    Dore, P.; Filabozzi, A.

    1987-01-01

    The rototranslational absorption spectrum of gaseous N2 is analyzed, considering quadrupolar and hexadecapolar induction mechanisms. The available experimental data are accounted for by using a line-shape analysis in which empirical profiles describe the single-line translational profiles. Thus, a simple procedure is derived that allows the prediction of the N2 spectrum at any temperature. On the basis of the results obtained for the pure gas, a procedure to compute the far-infrared spectrum of the N2-Ar gaseous mixture is also proposed. The good agreement between computed and experimental N2-Ar data indicates that it is possible to predict the far-infrared absorption induced by N2 on the isotropic polarizability of any interacting partner.

  18. Study on the Absorption Spectra and Stability of Theaflavin Pigment

    2000-01-01

    Theaflavin(TF) was extracted and purified from black broken tea.The purified TF possessed an absorption peak at the 363nm wavelength,and the solutions of TF remained stable under the conditions of pH3-6,below 80℃ within 60 minutes, as well as in 1%-4% Vc and 0. 05-0.5mmol /L Na2SO3 solutions. Fading occurred in 0. 05mol/L H2O2 solution.

  19. 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...

  20. Influence of electric fields on absorption spectra of AAB-stacked trilayer graphene

    Chiu, Chih-Wei; Chen, Rong-Bin

    2016-06-01

    The tight-binding model and gradient approximation are, respectively, used to calculate the band structures and the absorption spectra of AAB-stacked trilayer graphene (AAB-TLG). AAB stacking, the lowest symmetric geometric structure in trilayer systems, induces the most atomic interactions, and thus, complicates the energy dispersions and the joint density of states. AAB stacking enriches the optical absorption spectra [A(ω)], which dictate the characteristics of the electronic structure. A(ω) are changed by the static electric field, such as the intensity, frequency, and number of absorption structures. These results contrast sharply with those for TLG in other stacking configurations.

  1. 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.

  2. Fourier Transform and Photoacoustic Absorption Spectra of Ethylene within 6035–6210 cm-1: Comparative Measurements

    Venedikt A. Kapitanov

    2010-01-01

    Full Text Available Measurements of ethylene absorption spectra with Fourier Transform (FT and Photoacoustic (PA spectrometers within 6035–6210 cm−1 are described. The methodology used for building the frequency scale for both spectrometers is presented. The methane absorption spectrum, included into the HITRAN database, was used in both cases to calibrate the frequency scale. Ethylene absorption spectra were obtained with the two recording methods; a coincidence of the measured line center positions was obtained with an accuracy of 0.0005 cm−1.

  3. Femtosecond Transient Absorption Spectra and Relaxation Dynamics of SWNT in SDS Micellar Solutions

    Nadtochenko, V. A.; Lobach, A. S.; Gostev, F. E.; Tcherbinin, D. O.; Sobennikov, A.; Sarkisov, O. M.

    2005-09-01

    Transient absorption spectra and relaxation dynamics of excited SWNT were studied by femtosecond absorption spectroscopy as a function of: the energy of excitation quanta (ℏω = 2 eV, 2.5 eV, 4 eV); the density of the excitation energy; polarizations of the pump and probe pulses. The transient absorption spectra were monitored by white supercontinuum light pulse in the spectral region of ˜ 1.2 ÷ 3.6 eV. The induced transient absorption spectra of SWNT are considered as filling of the size-quantized energy bands with nonequilibrium carriers; renormalization of the one-dimensional energy bands at high density of the induced plasma; quantum confined Stark effect and screening of excitons. The anisotropic relaxation rate is observed.

  4. 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.

  5. In vivo absorption spectra of the two stable states of the Euglena photoreceptor photocycle.

    Barsanti, Laura; Coltelli, Primo; Evangelista, Valtere; Passarelli, Vincenzo; Frassanito, Anna Maria; Vesentini, Nicoletta; Santoro, Fabrizio; Gualtieri, Paolo

    2009-01-01

    Euglena gracilis possesses a simple but sophisticated light detecting system, consisting of an eyespot formed by carotenoids globules and a photoreceptor. The photoreceptor of Euglena is characterized by optical bistability, with two stable states. In order to provide important and discriminating information on the series of structural changes that Euglena photoreceptive protein(s) undergoes inside the photoreceptor in response to light, we measured the in vivo absorption spectra of the two stable states A and B of photoreceptor photocycle. Data were collected using two different devices, i.e. a microspectrophotometer and a digital microscope. Our results show that the photocycle and the absorption spectra of the photoreceptor possess strong spectroscopic similarities with a rhodopsin-like protein. Moreover, the analysis of the absorption spectra of the two stable states of the photoreceptor and the absorption spectrum of the eyespot suggests an intriguing hypothesis for the orientation of microalgae toward light.

  6. 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.

  7. 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.

  8. Measurement and feature analysis of absorption spectra of four algal species

    Zhu, Jianhua; Zhou, Hongli; Han, Bing; Li, Tongji

    2016-04-01

    Two methods for particulate pigments (i.e., quantitative filter technique, QFT, and in vivo measurement, InVivo, respectively) and two methods for dissolved pigments (i.e., Acetone Extracts, AceEx, and high-performance liquid chromatography, HPLC, respectively) were used to obtain the optical absorption coefficient spectra for cultures of four typical algal species. Through normalization and analysis of the spectra, it is shown that (1) the four methods are able to measure optical absorption spectra of particulate and/or dissolved pigments; (2) that the optical absorption spectra of particulate and dissolved pigments were consistent in terms of the peak position in the blue wavelength, and the difference of the peak position in the near infrared wavelength was ~10 nm between each other; and (3) that the leveling effect of the absorption spectra of particulate pigments was significant. These four methods can all effectively measure the absorption coefficients of phytoplankton pigments, while each one has its unique advantages in different applications. Therefore, appropriate method should be carefully selected for various application due to their intrinsic difference.

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

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

    2014-04-01

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

  10. Vibrational Energy-Spectra and Infrared Absorption of α-Helical Protein Molecules

    庞晓峰; 陈相容

    2002-01-01

    The quantum energy spectra, including high excited states, of vibrational amide-I or of intramolecular excitations in a-helical protein molecules, are calculated by the discrete nonlinear Schrodinger equation together with the parameters appropriate to the systems. The distribution of energy levels obtained is basically consistent with the experimental values obtained by infrared absorption and Raman scattering. Utilizing the energy spectra we explain the laser Raman spectrum from metabolically active escherichia coli and we present some further features of the infrared absorption of the protein molecules.

  11. A Novel Acoustic Sensor Approach to Classify Seeds Based on Sound Absorption Spectra

    Ole Green

    2010-11-01

    Full Text Available A non-destructive and novel in situ acoustic sensor approach based on the sound absorption spectra was developed for identifying and classifying different seed types. The absorption coefficient spectra were determined by using the impedance tube measurement method. Subsequently, a multivariate statistical analysis, i.e., principal component analysis (PCA, was performed as a way to generate a classification of the seeds based on the soft independent modelling of class analogy (SIMCA method. The results show that the sound absorption coefficient spectra of different seed types present characteristic patterns which are highly dependent on seed size and shape. In general, seed particle size and sphericity were inversely related with the absorption coefficient. PCA presented reliable grouping capabilities within the diverse seed types, since the 95% of the total spectral variance was described by the first two principal components. Furthermore, the SIMCA classification model based on the absorption spectra achieved optimal results as 100% of the evaluation samples were correctly classified. This study contains the initial structuring of an innovative method that will present new possibilities in agriculture and industry for classifying and determining physical properties of seeds and other materials.

  12. A novel acoustic sensor approach to classify seeds based on sound absorption spectra.

    Gasso-Tortajada, Vicent; Ward, Alastair J; Mansur, Hasib; Brøchner, Torben; Sørensen, Claus G; Green, Ole

    2010-01-01

    A non-destructive and novel in situ acoustic sensor approach based on the sound absorption spectra was developed for identifying and classifying different seed types. The absorption coefficient spectra were determined by using the impedance tube measurement method. Subsequently, a multivariate statistical analysis, i.e., principal component analysis (PCA), was performed as a way to generate a classification of the seeds based on the soft independent modelling of class analogy (SIMCA) method. The results show that the sound absorption coefficient spectra of different seed types present characteristic patterns which are highly dependent on seed size and shape. In general, seed particle size and sphericity were inversely related with the absorption coefficient. PCA presented reliable grouping capabilities within the diverse seed types, since the 95% of the total spectral variance was described by the first two principal components. Furthermore, the SIMCA classification model based on the absorption spectra achieved optimal results as 100% of the evaluation samples were correctly classified. This study contains the initial structuring of an innovative method that will present new possibilities in agriculture and industry for classifying and determining physical properties of seeds and other materials.

  13. ESTIMATE OF PARTICLE SIZE DISTRIBUTION GOLD KINETIC REACTIONS ULTRAFAST, USING LIGHT ABSORPTION SPECTRA

    Briano, Julio; Universidad de Puerto Rico, Puerto Rico; Irizarry, Roberto; Dupont Electronics - USA; Vicuña Galindo, Eder; Facultad de Qúmica e lng. Química, Universidad Nacional Mayor de San Marcos, Lima Perú

    2014-01-01

    Light absorption spectra were used to estímate gold particles growing kinetics following a gold salt (HAuCl4) reduction by sulfite in aqueous solution. Due this process is extremely fast, e.g. part1cles reach 150nm s1ze in less a second, a special equipment denorninated Stopped Flow Reactor (AFR) was used. Light spectra was modeled using Mie theory for monodisperse particles with1n 30-250nm range size, and tor minor sizes experimental spectra of commercial colloids were used, due to uncertain...

  14. Computer programming for nucleic acid studies. III. Calculated ultraviolet absorption spectra of protected oligodeoxyribonucleotides.

    Kan, L; Kettell, R W; Miller, P S

    1981-01-01

    A computer program called UV. FOR was written in FORTRAN. This program primarily utilizes the digitized UV absorption spectra of 8 protected deoxyribonucleosides in 95% ethanol solution to compose the UV spectrum of a oligodeoxynucleotide of any sequence. Both calculated and observed UV spectra of 2 protected oligodeoxynucleotides are carefully compared. The results show that the calculated UV spectrum is virtually identical to the observed spectrum. Thus, the calculated spectra provide rapid confirmation of oligonucleotide compositions during the course of oligonucleotide synthesis by the phosphotriester method.

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

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

    2012-06-01

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

  16. Absorption spectra of mixed two-dimensional cyanine aggregates on silver halide substrates

    Bakalis, Lisette D.; Rubtsov, Igor; Knoester, Jasper

    2002-01-01

    Using the coherent potential approximation (CPA), we study the absorption spectra of two-dimensional molecular aggregates formed from binary random molecular mixtures. In addition to the substitutional randomness, we include Gaussian randomness in the transition frequencies within each of the two cl

  17. Absorption and fluorescence spectra of poly(p-phenylenevinylene) (PPV) oligomers: an ab initio simulation.

    Cardozo, Thiago M; Aquino, Adélia J A; Barbatti, Mario; Borges, Itamar; Lischka, Hans

    2015-03-05

    The absorption and fluorescence spectra of poly(p-phenylenevinylene) (PPV) oligomers with up to seven repeat units were theoretically investigated using the algebraic diagrammatic construction method to second order, ADC(2), combined with the resolution-of-the-identity (RI) approach. The ground and first excited state geometries of the oligomers were fully optimized. Vertical excitation energies and oscillator strengths of the first four transitions were computed. The vibrational broadening of the absorption and fluorescence spectra was studied using a semiclassical nuclear ensemble method. After correcting for basis set and solvent effects, we achieved a balanced description of the absorption and fluorescence spectra by means of the ADC(2) approach. This fact is documented by the computed Stokes shift along the PPV series, which is in good agreement with the experimental values. The experimentally observed band width of the UV absorption and fluorescence spectra is well reproduced by the present simulations showing that the nuclear ensemble generated should be well suitable for consecutive surface hopping dynamics simulations.

  18. Absorption spectra of new synthesized electroluminescent materials of poly-N-vinylcarbazole derivatives

    Makowska-Janusik, M.; Sanetra, J.; Palmers, H.; Bogdal, D.; Gondek, E.; Kityk, I.V.

    2004-01-01

    Absorption spectra in the new synthesized poly-N-vinylcarbazole (PNVK) materials are investigated both theoretically as well as experimentally. The investigated materials were modified by substitution of the backside groups by electron acceptors Cl, Br, I and by donor methoxy in the position 3,6 of

  19. Multi-Photon Absorption Spectra: A Comparison Between Transmittance Change and Fluorescence Methods

    2015-05-21

    AFRL-OSR-VA-TR-2015-0134 multi-photon absorption spectra Cleber Mendonca INSTITUTO DE FISICA DE SAO CARLOS Final Report 05/21/2015 DISTRIBUTION A...5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Instituto de Fisica de Sao Carlos - Universidade de Sao Paulo Av

  20. 40 CFR 796.1050 - Absorption in aqueous solution: Ultraviolet/visible spectra.

    2010-07-01

    ... applied to measure the absorption spectra. (b) Method—(1)(i) Introduction, purpose, scope, relevance... organic solvent should be used (methanol preferred). (3) The acid medium should have a pH of less than 2...) Milazzo, G., Caroli, S., Palumbo-Doretti, M., Violante, N., Analytical Chemistry, 49: 711 (1977)....

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

    Palle, D

    2001-01-01

    We study the observed small deviations of high-redshift absorption spectra that are interpreted as a possible evidence for a variable fine structure constant. On the contrary, we claim that the effect could be completely attributed to the small amount of cosmic shear beyond the standard Friedmann expanding Universe.

  2. Modelling the In Situ Infrared Reflection-Absorption Spectra of the Diffuse Layer

    1989-05-01

    Absorption Spectra of the Diffuse Layer by P.W. Faguy, S. McCullough and W.R. Fawcett Prepared for Presentation at The Electrochemical Society Meeting Los...Research 800 N. Quincy Arlington, VA 22217-5000 ,a. IL bgm. Nme Prepared for Presentation at: The- Electrochemical Society Meeting, Los Angeles, CA, May

  3. 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.

  4. 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...

  5. Calculation of Electronic Absorption Spectra with Account of Thermal Geometry Fluctuations

    Guzha, Maris V.; Svitenkov, Andrew I.

    2016-08-01

    An influence of thermal fluctuations of molecule's geometry on calculated electronic-absorption Vis/Uv spectra is considered. Paper presents the quantum chemical modeling of the electronic-absorption spectra for the collection of graphene samples (44, 56, 60, 68 atoms). The calculations were performed by time dependent density functional theory (TDDFT) method in combination with molecular dynamics (MD) simulation at T=300 K. The noticeable changing of spectra relative to single point TDDFT calculation was discovered for two of four structures. We associate achieved results with perturbation of hydrogen and carbon atoms on the edges of the structures. We believe that suggested methodology will be useful in application engineering researches of novel molecules and molecular complexes.

  6. Investigation of molecule properties from electronic absorption spectra of solid and liquid crystals

    Klimusheva, G. V.

    2004-12-01

    Among the achievements of 20th century, there is the origin and violent development of the low-temperature technique and low-temperature spectroscopy of molecular crystals in the polarized light. Many obtained results became possible due to the close cooperation between experiment investigators and theorists. This short review traces the evolution of only one trend in the physics of molecular crystals, namely, the investigation of energetic and spatial structure of molecules from the analysis of electronic spectra of molecular crystals. First, for this purpose the possibilities of using the electronic spectra of molecular crystals at low temperatures benzene derivatives and the electronic spectra of liquid ionic crystals are considered. The results of investigations of the electronic absorption spectra for the new class of liquid crystals, namely, ionic metal-organic smectics are presented. Changes in the structure of doping molecules in the ionic liquid crystals under the influence of the dc electric field are analyzed.

  7. THERMAL ABSORPTION AS THE CAUSE OF GIGAHERTZ-PEAKED SPECTRA IN PULSARS AND MAGNETARS

    Lewandowski, Wojciech; Rożko, Karolina; Kijak, Jarosław; Melikidze, George I., E-mail: boe@astro.ia.uz.zgora.pl [Institute of Astronomy, University of Zielona Gora, Szafrana 2, 65-516 Zielona Gora (Poland)

    2015-07-20

    We present a model that explains the observed deviation of the spectra of some pulsars and magnetars from the power-law spectra that are seen in the bulk of the pulsar population. Our model is based on the assumption that the observed variety of pulsar spectra can be naturally explained by the thermal free–free absorption that takes place in the surroundings of the pulsars. In this context, the variety of the pulsar spectra can be explained according to the shape, density, and temperature of the absorbing media and the optical path of the line of sight across it. We have put specific emphasis on the case of the radio magnetar SGR J1745–2900 (also known as the Sgr A* magnetar), modeling the rapid variations of the pulsar spectrum after the outburst of 2013 April as due to the free–free absorption of the radio emission in the electron material ejected during the magnetar outburst. The ejecta expands with time and consequently the absorption rate decreases and the shape of the spectrum changes in such a way that the peak frequency shifts toward the lower radio frequencies. In the hypothesis of an absorbing medium, we also discuss the similarity between the spectral behavior of the binary pulsar B1259–63 and the spectral peculiarities of isolated pulsars.

  8. SimBAL: A Spectral Synthesis Approach to Analyzing Broad Absorption Line Quasar Spectra

    Terndrup, Donald M.; Leighly, Karen; Gallagher, Sarah; Richards, Gordon T.

    2017-01-01

    Broad Absorption Line quasars (BALQSOs) show blueshifted absorption lines in their rest-UV spectra, indicating powerful winds emerging from the central engine. These winds are essential part of quasars: they can carry away angular momentum and thus facilitate accretion through a disk, they can distribute chemically-enriched gas through the intergalactic medium, and they may inject kinetic energy to the host galaxy, influencing its evolution. The traditional method of analyzing BALQSO spectra involves measuring myriad absorption lines, computing the inferred ionic column densities in each feature, and comparing with the output of photonionization models. This method is inefficient and does not handle line blending well. We introduce SimBAL, a spectral synthesis fitting method for BALQSOs, which compares synthetic spectra created from photoionization model results with continuum-normalized observed spectra using Bayesian model calibration. We find that we can obtain an excellent fit to the UV to near-IR spectrum of the low-redshift BALQSO SDSS J0850+4451, including lines from diverse ionization states such as PV, CIII*, SIII, Lyalpha, NV, SiIV, CIV, MgII, and HeI*.

  9. 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.

  10. 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...

  11. Detection of significant differences between absorption spectra of neutral helium and low temperature photoionized helium plasmas

    Bartnik, A.; Wachulak, P.; Fiedorowicz, H.; Fok, T.; Jarocki, R.; Szczurek, M. [Institute of Optoelectronics, Military University of Technology, Kaliskiego 2, 00-908 Warsaw (Poland)

    2013-11-15

    In this work, spectral investigations of photoionized He plasmas were performed. The photoionized plasmas were created by irradiation of helium stream, with intense pulses from laser-plasma extreme ultraviolet (EUV) source. The EUV source was based on a double-stream Xe/Ne gas-puff target irradiated with 10 ns/10 J Nd:YAG laser pulses. The most intense emission from the source spanned a relatively narrow spectral region below 20 nm, however, spectrally integrated intensity at longer wavelengths was also significant. The EUV radiation was focused onto a gas stream, injected into a vacuum chamber synchronously with the EUV pulse. The long-wavelength part of the EUV radiation was used for backlighting of the photoionized plasmas to obtain absorption spectra. Both emission and absorption spectra in the EUV range were investigated. Significant differences between absorption spectra acquired for neutral helium and low temperature photoionized plasmas were demonstrated for the first time. Strong increase of intensities and spectral widths of absorption lines, together with a red shift of the K-edge, was shown.

  12. 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...

  13. 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

  14. Absorption spectra and light penetration depth of normal and pathologically altered human skin

    Barun, V. V.; Ivanov, A. P.; Volotovskaya, A. V.; Ulashchik, V. S.

    2007-05-01

    A three-layered skin model (stratum corneum, epidermis, and dermis) and engineering formulas for radiative transfer theory are used to study absorption spectra and light penetration depths of normal and pathologically altered skin. The formulas include small-angle and asymptotic approximations and a layer-addition method. These characteristics are calculated for wavelengths used for low-intensity laser therapy. We examined several pathologies such as vitiligo, edema, erythematosus lupus, and subcutaneous wound, for which the bulk concentrations of melanin and blood vessels or tissue structure (for subcutaneous wound) change compared with normal skin. The penetration depth spectrum is very similar to the inverted blood absorption spectrum. In other words, the depth is minimal at blood absorption maxima. The calculated absorption spectra enable the power and irradiation wavelength providing the required light effect to be selected. Relationships between the penetration depth and the diffuse reflectance coefficient of skin (unambiguously expressed through the absorption coefficient) are analyzed at different wavelengths. This makes it possible to find relationships between the light fields inside and outside the tissue.

  15. Computational Study of Absorption Spectra of the Photoconvertible Fluorescent Protein EosFP in Different Protonation States.

    Imhof, Petra

    2012-11-13

    Absorption spectra of the green-to-red convertible fluorescent protein EosFP have been computed in a hybrid quantum mechanical/molecular mechanical (QM/MM) framework. The experimentally observed absorption maximum at ∼390 nm is well reproduced by the protein with a neutral chromophore, and the anionic form is computed to absorb close to the experimentally determined maximum at ∼500 nm. Absorption of a zwitterionic form is calculated to lie in the same spectral region; however, this species cannot be unambiguously assigned to the experimental spectra. Variation of the protonation states of residues surrounding the chromophore do not have significant impact on the positions of the absorption maxima. In particular, protonation of Glu212 leaves the calculated spectra largely unaffected. This is consistent with the spectra of the E212Q mutant, which differ from the wild-type spectra only in the intensities but not in the positions of the absorption bands.

  16. Unraveling the absorption spectra of alkali metal atoms attached to helium nanodroplets.

    Bünermann, Oliver; Droppelmann, Georg; Hernando, Alberto; Mayol, Ricardo; Stienkemeier, Frank

    2007-12-13

    The absorption spectra of the first electronic exited state of alkali metal atoms on helium nanodroplets formed of both 4He and 3He isotopes were studied experimentally as well as theoretically. In the experimental part new data on the 2palkali metal atoms with helium nanodroplets, a model calculation was performed. New helium density profiles as well as a refined model allowed us to achieve good agreement with the experimental findings. For the first time the red-shifted intensities in the lithium and sodium spectra are explained in terms of enhanced binding configurations in the excited state displaced spatially from the ground state configurations.

  17. HIGHER ORDER SPECIATION EFFECTS ON PLUTONIUM L3 X-RAY ABSORPTION NEAR EDGE SPECTRA.

    Conradson, Steven D.; Abney, Kent D.; Begg, Bruce D.; Brady, Erik D.; Clark, David L.; den Auwer, Christophe; Ding, Mei; Dorhout, Peter K.; Espinosa-Faller, Francisco J.; Gordon, Pamela L.; Hess, Nancy J.; Hess, Ryan F.; Keogh, D. Webster; Lander, Gerard H.; Lupinetti, Anthony J.; Neu, Mary P.; Palmer, Phillip D.; Paviet-Hartmann, Patricia; Reilly, Sean D.; Runde, Wolfgang H.; Tait, C. Drew; Veirs, D. Kirk

    2003-06-09

    Pu L{sub 3} X-ray Near Edge Absorption Spectra for Pu(0-VII) are reported for more than 50 chalcogenides, chlorides, hydrates, hydroxides, nitrates, carbonates, oxy-hydroxides, and other compounds both as solids and in solution, and substituted in zirconlite, perovksite, and borosilicate glass. This large data base extends the known correlations between the energy and shape of these spectra from the usual association of the XANES with valence and site symmetry to higher order chemical effects. Because of the large number of compounds of these different types a number of novel and unexpected behaviors are observed.

  18. 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 various...

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

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

    2016-12-01

    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 12th 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, 3.0σ level respectively for the two lines of the doublet. The catalogue was constrained to an absorption line redshift of 0.35 ≤ z2796 ≤ 2.3. The rest-frame equivalent width of the λ2796 line ranges between 0.2 ≤ Wr ≤ 6.2 Å. Using Gaussian noise-only simulations, we estimate a false positive rate of 7.7 per cent in the catalogue. We measured the number density ∂N2796/∂z of Mg II absorbers and find evidence for steeper evolution of the systems with Wr ≥ 1.2 Å at low redshifts (z2796 ≤ 1.0), consistent with other earlier studies. A suite of null tests over the redshift range 0.5 ≤ z2796 ≤ 1.5 was used to study the presence of systematics and selection effects like the dependence of the number density evolution of the absorption systems on the properties of the background quasar spectra. The null tests do not indicate the presence of any selection effects in the absorption catalogue if the quasars with spectral signal-to-noise level less than 5.0 are removed. The resultant catalogue contains 36,981 absorption systems. The Mg II absorption catalogue is publicly available and can be downloaded from the link http://srini.ph.unimelb.edu.au/mgii.php.

  20. 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.

  1. 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.

  2. 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.

  3. Emission and absorption spectra of some bridged 1,5-benzodiazepines

    Mellor, J. M.; Pathirana, R. N.; Stibbard, J. H. A.

    Absorption spectra in neutral and acidic media are reported for a series of bridged 1,5-benzodiazepines, which are unable to tautomerize. Comparison is made with non-bridged 1,5-benzodiazepines capable of tautomeric rearrangement. Both bridged and non-bridged 1,5-benzodiazepines are essentially non-fluorescent due to the "proximity effect" of interaction between singlet ηπ* and ππ* states of similar energy, a phenomenon previously recognised in six-membered nitrogen heterocycles.

  4. 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.

  5. 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.

  6. Absorption spectra of gamma-irradiation TM-doped cabal glasses

    Marzouk, Samir Y.; Elbatal, Fatma H.; Salem, A. M.; Abo-Naf, S. M.

    2007-07-01

    The UV-visible absorption spectra of nominally pure and transition metals-doped (Ti → Cu 0.1%) cabal glasses were measured from 200 to 1000 nm before and after successive gamma irradiation. The absorption spectra of the undoped glass exhibit charge transfer bands due to iron trace impurities which eventually affect the induced absorption due to some transition metals and that due to the host base glass in the UV region. The intensity of the radiation-induced bands depends on the number of intrinsic defects and the rate of formation of the different induced color centers. Also, the possible photochemical processes due to the effect of radiation on the transition metal ions are observed to affect the overall induced spectra. The growth behavior of the repetitive induced bands in the undoped and TM-doped glasses reveals a fast increase at first dose and the growth rate decreases or approaches saturation afterwards and different possible assumptions are given to interpret this behavior.

  7. High-resolution Absorption Spectra of Acetylene in 142.8-152.3 nm

    Ya-hua Hu; Chen Zhen; Jing-hua Dai; Xiao-guo Zhou; Shi-lin Liu

    2008-01-01

    The absorption spectra of acetylene molecules was measured under jet-cooled conditions in the wavelength range of 142.8-152.3 nm, with a tunable and highly resolved vacuum ultraviolet (VUV) laser generated by two-photon resonant four wave difference frequency mixing processes. Due to the sufficient vibrational and rotational cooling effect of the molecular beam and the higher resolution VUV laser, the observed absorption spectra exhibit more distinct spectral features than the previous works measured at room temperature. The major three vibrational bands are assigned as a C-C symmetry stretching vibrational progress (v2=0-2) of the C~Ⅱu state of acetylene. The observed shoulder peak at 148.2 nm is assigned to the first overtone band of the trans-bending mode v4 of the C~Ⅱu state of acetylene. Additionally, the two components, 42 (μ1 Ⅱu) and 42(K1Ⅱu), are suggested to exhibit in the present absorption spectra, due to their Penner-Teller effect and transition selection rule. All band origins and bandwidths are obtained subsequently, and it is found that bandwidths are broadened and lifetimes decrease gradually with the excitation of vibration.

  8. 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 ...

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

    Khalil, E. M. A.; ElBatal, F. H.; Hamdy, Y. M.; Zidan, H. M.; Aziz, M. S.; Abdelghany, A. M.

    2010-03-01

    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.

  10. Time-resolved Absorption Spectra of the Laser-dressed Hydrogen Atom

    Murakami, Mitsuko; Chu, Shih-I.

    2013-05-01

    A theoretical study of the transient absorption spectra for the laser-dressed hydrogen atom based on the accurate numerical solution of the time-dependent Schrödinger equation is presented. The timing of absorption is controlled by the time delay between an isolated extreme ultraviolet (XUV) pulse and a dressing infrared (IR) field. We identify two different kinds of physical processes in the spectra. One is the formation of dressed states, signified by the appearance of sidebands between the XUV absorption lines separated by one IR-photon energy. We show that their population is maximized when the XUV pulse coincides with the zero-crossing of the IR field, and that their energy can be manipulated by using a chirped IR field. The other process is the dynamical AC Stark shift induced by the IR field and probed by the XUV pulse. Our calculations indicate that the accidental degeneracy of the hydrogen atom leads to the multiple splittings of each XUV absorption line whose separations change in response to a slowly-varying IR envelope. Furthermore, we observe the Autler-Townes doublets for the n=2 and 3 states using the 656 nm dressing field, but their separation does not agree with the prediction by the conventional 3-level model that neglects the dynamical AC Stark effects.

  11. Pressure effects on the absorption spectra of Na doped in solid Ar

    CUI Tian; HE Wenjiong; YIN Hongwei; MA Yanming; CHEN Changbo; ZOU Guangtian; WEI Mengfu; CHEN Changan

    2004-01-01

    In this work, the pressure influence on the absorption spectra of Na in solid Ar for various trapping sites is extensively investigated at T = 10 K and in the pressure range from 0 to 2.4 GPa by using Monte Carlo method with a constant pressure ensemble (NPT). For the trapping sites of nv = 1, 2, the absorption spectral widths increase progressively, the absorption peaks and the centroid spectral shift (CSS) tend to have a red shift with pressure increasing, even though there is no local structural symmetry change around Na atom caused by pressure. Highly symmetrical trapping site structure (nv = 1) determines a highly symmetrical triplet absorption feature at a low pressure. With the increase in pressure, the action from the Ar crystal field on the three energy levels of the 3p excited state of Na atom increases, resulting in the overlap of the three peaks. Low symmetrical trapping site structure (nv = 2) yields a low symmetrical triplet absorption pattern in which a large separation between the "single" and the "double" peaks exists at a low pressure. With the increase in pressure, the splitting between the singlet and the doublet increases, and the doublet merges as the pressure is larger than 2.4 GPa.

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

    Chen, Zhi-Fu; Gu, Qiu-Sheng; Zhou, Luwenjia; Chen, Yan-Mei

    2016-11-01

    In this paper, we extend our work of Papers I and II, which are assigned to systematically survey C IV λλ1548,1551 narrow absorption lines (NALs) with zabs ≪ zem on quasar spectra of the Baryon Oscillation Spectroscopic Survey (BOSS) to collect C IV NALs with zabs ≈ zem from blue to red wings of C IV λ1549 emission lines. Together with Papers I and II, we have collected a total number of 41 479 C IV NALs with 1.4544 ≤ zabs ≤ 4.9224 in surveyed spectral region redward of Lyα until red wing of C IV λ1549 emission line. We find that the stronger C IV NALs tend to be the more saturated absorptions, and associated systems (zabs ≈ zem) seem to have larger absorption strengths when compared to intervening ones (zabs ≪ zem). The redshift density evolution behaviour 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 (β) distribution of Mg II absorbers, the β distribution of C IV absorbers is broader at β ≈ 0, shows longer extended tail, and exhibits a larger dispersion for environmental absorptions. In addition, for associated C IV absorbers, we find that low-luminosity quasars seem to exhibit smaller β and stronger absorptions when compared to high-luminosity quasars.

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

    Kokaly, Raymond F.; Skidmore, Andrew K

    2015-01-01

    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 C-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

  14. Theory of pump–probe ultrafast photoemission and X-ray absorption spectra

    Fujikawa, Takashi, E-mail: tfujikawa@faculty.chiba-u.jp; Niki, Kaori

    2016-01-15

    Highlights: • Pump–probe ultrafast XAFS and XPS spectra are theoretically studied. • Keldysh Green's function theory is applied. • Important many-body effects are explicitly included. - Abstract: Keldysh Green's function approach is extensively used in order to derive practical formulas to analyze pump–probe ultrafast photoemission and X-ray absorption spectra. Here the pump pulse is strong enough whereas the probe X-ray pulse can be treated by use of a perturbation theory. We expand full Green's function in terms of renormalized Green's function without the interaction between electrons and probe pulse. The present theoretical formulas allow us to handle the intrinsic and extrinsic losses, and furthermore resonant effects in X-ray Absorption Fine Structures (XAFS). To understand the radiation field screening in XPS spectra, we have to use more sophisticated theoretical approach. In the ultrafast XPS and XAFS analyses the intrinsic and extrinsic loss effects can interfere as well. In the XAFS studies careful analyses are necessary to handle extrinsic losses in terms of damped photoelectron propagation. The nonequilibrium dynamics after the pump pulse irradiation is well described by use of the time-dependent Dyson orbitals. Well above the edge threshold, ultrafast photoelectron diffraction and extended X-ray absorption fine structure (EXAFS) provide us with transient structural change after the laser pump excitations. In addition to these slow processes, the rapid oscillation in time plays an important role related to pump electronic excitations. Near threshold detailed information could be obtained for the combined electronic and structural dynamics. In particular high-energy photoemission and EXAFS are not so influenced by the details of excited states by pump pulse. Random-Phase Approximation (RPA)-boson approach is introduced to derive some practical formulas for time-dependent intrinsic amplitudes.

  15. 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.

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

    Kodre, A. [Faculty of Mathematics and Physics, University of Ljubljana (Slovenia); J. Stefan Institute, Ljubljana (Slovenia)]. E-mail: alojz.kodre@fmf.uni-lj.si; Arcon, I. [J. Stefan Institute, Ljubljana (Slovenia); Nova Gorica Polytechnics, Nova Gorica (Slovenia); Padeznik-Gomilsek J. [Faculty of Mechanical Engineering, University of Maribor, Maribor (Slovenia); Preseren, R. [Faculty of Mathematics and Physics, University of Ljubljana, Ljubljana (Slovenia); Frahm, R. [Bergische Universitaet Gesamthochschule Wuppertal, Fachbereich 8-Physik, Wuppertal (Germany)

    2002-08-28

    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{sup -5} are extracted. After removal of the asymptotic Victoreen trend, the region {approx}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)

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

    MI Xian-Wu

    2004-01-01

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

  18. 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...

  19. Solvatochromic behavior of the electronic absorption spectra of gallic acid and some of its azo derivatives

    Masoud, Mamdouh S.; Hagagg, Sawsan S.; Ali, Alaa E.; Nasr, Nessma M.

    The electronic absorption spectra of gallic acid and its azo derivatives have been studied in various solvents of different polarities. Multiple regression techniques were applied to calculate the regression and correlation coefficients based on an equation that relates the wavenumbers of the absorption band maxima (υmax-) to the solvent parameters; refractive index (n), dielectric constant (D), empirical Kamlet-Taft solvent parameters, π*(dipolarity/polarizability), α (solvent hydrogen-bond donor acidity) and β (solvent hydrogen-bond acceptor basicity). The fitting coefficient obtained from this analysis allows estimating the contribution of each type of interactions relative to total spectral shifts in solution. The dependence of υmax- on the solvent parameters indicates that the obtained bands are affected by specific and non-specific solute-solvent interactions.

  20. Effects of domain size on x-ray absorption spectra of boron nitride doped graphenes

    Li, Xin; Hua, Weijie; Wang, Bo-Yao; Pong, Way-Faung; Glans, Per-Anders; Guo, Jinghua; Luo, Yi

    2016-08-01

    Doping is an efficient way to open the zero band gap of graphene. The control of the dopant domain size allows us to tailor the electronic structure and the properties of the graphene. We have studied the electronic structure of boron nitride doped graphenes with different domain sizes by simulating their near-edge X-ray absorption fine structure (NEXAFS) spectra at the N K-edge. Six different doping configurations (five quantum dot type and one phase-separated zigzag-edged type) were chosen, and N K-edge NEXAFS spectra were calculated with large truncated cluster models by using the density functional theory with hybrid functional and the equivalent core hole approximation. The opening of the band gap as a function of the domain size is revealed. We found that nitrogens in the dopant boundary contribute a weaker, red-shifted π* peak in the spectra as compared to those in the dopant domain center. The shift is related to the fact that these interfacial nitrogens dominate the lowest conduction band of the system. Upon increasing the domain size, the ratio of interfacial atom decreases, which leads to a blue shift of the π* peak in the total NEXAFS spectra. The spectral evolution agrees well with experiments measured at different BN-dopant concentrations and approaches to that of a pristine h-BN sheet.

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

    Ravi Sharma

    2010-01-01

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

  2. Analyzing the acoustic spectra of sound velocity and absorption in amphiphilic liquids

    2015-01-01

    The paper analyzes the theoretical approaches to the study of the acoustic spectrum and the speed of sound absorption in the frequency range up to 10 GHz in liquid systems. For example ethoxylated derivatives of normal decyl alcohol EDDn, belonging to nonionic surfactants showed that at room temperature and low degrees of ethoxylation n acoustic spectra can be described in terms of the relaxation theory. It is shown that within the experimental error of the acoustic spectrum of EDDn, in the s...

  3. 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.

  4. Resonant Photoemission and M_{2,3}-Absorption Spectra in Nickel Dichloride

    Igarashi, J.

    Ni 3p-resonant photoemission and Ni M_{2,3}-absorption spectra are calculated in detail on a cluster of (NiCl_6)^{4-} with the use of the transition matrix elements evaluated on the Herman-Skillman potential in Ni atom. Overall spectral shape agrees well with experiment, allowing a determination of the parameters which characterize Ni 3d and Cl 3p states. Resonance behavior is discussed near the Ni 3p-core level photothreshold. The resonant enhancement is found to be larger for the peak with higher binding energy in the d^7-multiplets.

  5. A ubiquitous absorption feature in the X-ray spectra of BL Lacertae objects

    Madejski, Greg M.; Mushotzky, Richard F.; Weaver, Kimberly A.; Arnaud, Keith A.; Urry, C. Megan

    1991-01-01

    The paper presents the broadband (0.5-20-keV) X-ray spectra of five X-ray bright BL Lac objects observed with the Einstein Observatory Solid State Spectrometer (SSS) and Monitor Proportional Counter (MPC) detectors. The combination of moderate energy resolution and broad spectral coverage makes it possible to confirm the presence of an absorption feature at an energy of 650 eV in the BL Lac object PKS 2155-304, originally reported by Canizares and Kruper (1984) based on higher resolution Einstein Objective Grating Spectrometer (OGS) data.

  6. 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.

  7. Modeling the absorption spectra of Er3+ and Yb3+ in a phosphate glass

    Gruber, John B.; Sardar, Dhiraj K.; Zandi, Bahram; Hutchinson, J. Andrew; Trussell, C. Ward

    2003-10-01

    Absorption spectra of Er3+ and Yb3+ ions, codopants in a phosphate glass, are reported at 8 K and at wavelengths between 350 and 1600 nm. Detailed structure appearing in the spectra, associated with individual multiplet states, 2S+1LJ, of Er3+(4f11) and Yb3+(4f13) is interpreted using a ligand-field coordination sphere model to characterize the microscopic environment surrounding the rare earth ions in multiple sites. Inhomogeneous broadening of the spectra is likely due to different configurations of PO4 tetrahedra clustered about a caged rare earth ion in the amorphous host. Similarity between the Er3+ spectrum in the glass and in the spectrum of single-crystal LiErP4O12, where Er3+ occupies sites of C2 symmetry, suggests that an averaged site symmetry of C2 is a reasonable approximation for Er3+ and Yb3+ ions in the phosphate glass. Calculated splitting of multiplet states by the ligand-field cluster model are compared with energy levels derived from the observed absorption peaks and well-defined shoulders. Inhomogeneous broadening of the spectra limit the precision in establishing the energy of the multiplet splittings, but the analysis is useful for modeling studies of the Er:Yb:phosphate glass as an eye-safe laser (1.53 μm). The splitting of the Yb3+(4f13)2FJ states is determined using parameters obtained from the Er3+ set by means of the three-parameter theory. No adjustments were made to the Yb3+ parameters that predict multiplet splittings in reasonable agreement with experimental data.

  8. Determination of phosphorus using high-resolution diphosphorus molecular absorption spectra produced in the graphite furnace

    Huang, Mao Dong; Becker-Ross, Helmut; Okruss, Michael; Geisler, Sebastian; Florek, Stefan

    2016-01-01

    Molecular absorption of diphosphorus was produced in a graphite furnace and evaluated in view of its suitability for phosphorus determination. Measurements were performed with two different high-resolution continuum source absorption spectrometers. The first system is a newly in-house developed simultaneous broad-range spectrograph, which was mainly used for recording overview absorption spectra of P2 between 193 nm and 245 nm. The region covers the main part of the C 1Σu+ ← X 1Σg+ electronic transition and shows a complex structure with many vibrational bands, each consisting of a multitude of sharp rotational lines. With the help of molecular data available for P2, an assignment of the vibrational bands was possible and the rotational structure could be compared with simulated spectra. The second system is a commercial sequential continuum source spectrometer, which was used for the basic analytical measurements. The P2 rotational line at 204.205 nm was selected and systematically evaluated with regard to phosphorus determination. The conditions for P2 generation were optimized and it was found that the combination of a ZrC modified graphite tube and borate as a chemical modifier were essential for a good production of P2. Serious interferences were found in the case of nitrate and sulfuric acid, although the nitrate interference can be eliminated by a higher pyrolysis temperature. The reliability of the method was proved by analysis of certified samples. Using standard tubes, a characteristic mass of 10 ng and a limit of detection of 7 ng were found. The values could further be improved by a factor of ten using a miniaturized tube with an internal diameter of 2 mm. Compared to the conventional method based on the phosphorus absorption line at 213.618 nm, the advantages of using P2 are the gentle temperature conditions and the potential of performing a simultaneous multi-line evaluation to further improve the limit of detection.

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

    Zhang, Z., E-mail: namezhangzhen@126.com [Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion (China); Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900 (China); Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610000 (China); Huang, J.; Geng, F.; Zhou, X.Y. [Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900 (China); Feng, S.Q. [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610000 (China); Cheng, X.L., E-mail: chengxl@scu.edu.cn [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610000 (China); Jiang, X.D. [Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900 (China); Wu, W.D. [Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion (China); Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900 (China); Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610000 (China); Zheng, W.G.; Tang, Y.J. [Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900 (China)

    2014-01-01

    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/cm{sup 2}, 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/cm{sup 2}, 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.

  10. 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…

  11. Linear Absorption and Two-Dimensional Infrared Spectra of N-Methylacetamide in Chloroform Revisited : Polarizability and Multipole Effects

    Jansen, Thomas L. C.

    2014-01-01

    The effect of solvent polarizability and multipole effects on the amide I vibrational spectra of a peptide unit is investigated. Four molecular dynamics force fields of increasing complexity for the solvent are used to model both the linear absorption and two-dimensional infrared spectra. It is obse

  12. 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...

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

    Penfold, T. J. [Ecole polytechnique Federale de Lausanne, Laboratoire de spectroscopie ultrarapide, ISIC, FSB-BSP, CH-1015 Lausanne (Switzerland); Ecole polytechnique Federale de Lausanne, Laboratoire de chimie et biochimie computationnelles, ISIC, FSB-BCH, CH-1015 Lausanne (Switzerland); SwissFEL, Paul Scherrer Inst, CH-5232 Villigen (Switzerland); Tavernelli, I.; Rothlisberger, U. [Ecole polytechnique Federale de Lausanne, Laboratoire de chimie et biochimie computationnelles, ISIC, FSB-BCH, CH-1015 Lausanne (Switzerland); Milne, C. J.; Abela, R. [SwissFEL, Paul Scherrer Inst, CH-5232 Villigen (Switzerland); Reinhard, M.; Nahhas, A. El; Chergui, M. [Ecole polytechnique Federale de Lausanne, Laboratoire de spectroscopie ultrarapide, ISIC, FSB-BSP, CH-1015 Lausanne (Switzerland)

    2013-01-07

    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){sub 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.

  14. Aprotic solvents effect on the UV-visible absorption spectra of bixin.

    Rahmalia, Winda; Fabre, Jean-François; Usman, Thamrin; Mouloungui, Zéphirin

    2014-10-15

    We describe here the effects of aprotic solvents on the spectroscopic characteristics of bixin. Bixin was dissolved in dimethyl sulfoxide, acetone, dichloromethane, ethyl acetate, chloroform, dimethyl carbonate, cyclohexane and hexane, separately, and its spectra in the resulting solutions were determined by UV-visible spectrophotometry at normal pressure and room temperature. We analyzed the effect of aprotic solvents on λmax according to Onsager cavity model and Hansen theory, and determined the approximate absorption coefficient with the Beer-Lambert law. We found that the UV-visible absorption spectra of bixin were found to be solvent dependent. The S0→S2 transition energy of bixin in solution was dependent principally on the refractive index of the solvents and the bixin-solvent dispersion interaction. There was a small influence of the solvents dielectric constant, permanent dipole interaction and hydrogen bonding occurred between bixin and solvents. The absorbance of bixin in various solvents, with the exception of hexane, increased linearly with concentration.

  15. Absorption spectra of e-beam-excited Ne, Ar, and Kr, pure and in binary mixtures.

    Levchenko, A O; Ustinovskii, N N; Zvorykin, V D

    2010-10-21

    A technique using the broadband emission of a laser plume as probe radiation is applied to record UV-visible (190-510 nm) absorption spectra of Ne, Ar, and Kr, pure and in binary mixtures under moderate e-beam excitation up to 1 MW/cm(3). In all the rare gases and mixtures, the absorption spectra show continuum related to Rg(2) (+) homonuclear ions [peaking at λ∼285, 295, and 320 nm in Ne, Ar, and Kr(Ar/Kr), respectively] and a number of atomic lines related mainly to Rg(∗)(ms) levels, where m is the lowest principal quantum number of the valence electron. In argon, a continuum related to Ar(2) (∗) (λ∼325 nm) is also recorded. There are also trains of narrow bands corresponding to Rg(2) (∗)(npπ (3)Π(g))←Rg(2) (∗)(msσ (3)Σ(u) (+)) transitions. All the spectral features mentioned above were reported in literature but have never been observed simultaneously. Although charge transfer to a homonuclear ion of the heavier additive is commonly believed to dominate in binary rare-gas mixtures, it is found in this study that in Ne/Kr mixture, the charge is finally transferred from the buffer gas Ne(2) (+) ion not to Kr(2) (+) but to heteronuclear NeKr(+) ion.

  16. The nonlinear spectra of transneptunian objects: Evidence for organic absorption bands

    Fraser, W.; Brown, M.; Emery, J.

    2014-07-01

    The reflectance spectra of small (D≲250 km) transneptunian objects (TNOs) are generally quite simple. Water-ice absorption is the only feature firmly detected on the majority of TNOs (Brown et al. 2012). Tentative detections of other materials have been presented (e.g., Barucci et al. 2011), but generally speaking, the spectra of small TNOs are nearly linear in the optical (0.5 Martin et al. 2002, Alvarez-Candal et al. 2008, Fornasier 2009, Hainaut and Delsanti 2012). An interesting candidate for the upward curvature is complex C- and N-bearing hydrocarbons. These organic materials exhibit a broad absorption centered in the UV which is caused by a valence-conduction energy gap (see Moroz et al. 1998). The specific shape of the feature depends on the molecular structure of the organic material, with longer hydrocarbons generally producing wider absorptions. The assertion that the optical spectra of small TNOs are influenced by this hydrocarbon feature is reasonable as the feature is the general result of irradiation of simple organic H-, C-, and N-bearing materials, not dissimilar to that expected to occur on young TNOs (Brunetto et al. 2006). The interpretation of this feature as an absorption due to organics is compatible with the conclusions of Fraser and Brown (2012) who found that the small dynamically excited Kuiper-belt objects exhibit two different compositional classes. They assert that the difference between the neutral and red classes are the result of mixing of a non-icy (likely silicate) material component with two different organic components, one for each class of object. Brown et al. (2011) argue that because there is no quantitative difference between the colors of Centaurs and more distant TNOs, the two separate organic components are not the result of recent surface evolution, but rather is caused by early, post-formation volatile loss from the TNOs. Irradiation then rapidly drove evolution along two separate chemical pathways between those

  17. 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...

  18. [The ultraviolet absorption spectra of pyrazoles and 1-carboxamidepyrazoles and their application].

    Shi, Yun-Feng; Wu, Zhi-Jie; Chen, Li-Jun; Chen, Guang; Liu, Yao-Peng; Zhang, Li-Li

    2009-03-01

    The ultraviolet absorption spectra of pyrazoles and 1-carboxamidepyrazoles were studied. The results indicated that substitution in the 3 or the 5 position it leads to a bathochromic shift of the position of the maximum absorption by about 3-4 nm, whereas in the 4 position leads to a much larger bathochromic shift (> 10 nm). The introduction of carboxamide causes a bathochromic shift of the position of the maximum absorption by about 20-26 nm. Its also leads to an increase in molar extinction coefficient by about 2-3 times. So UV methods were established for determining the contents of pyrazoles and their derivations. Using these methods, the content of 3,4-dimethylpyrazole phosphate (DMPP) in stabilized urea was determined to be 1.15% of urea-N, the hydrolytic half lives of 1-carboxamide-3-methylpyrazole (CMP) in water solution at 20, 25 and 30 degrees C were 48, 30 and 18 h, respectively, and the extraction percentage of nitrification inhibitor 3-methylpyrazole phosphate (MPP) in 3 soils by 3 different extractants were ranged from 63.2% to 89.2%.

  19. Quantitative comparisons of absorption cross-section spectra and integrated intensities of HFC-143a

    Le Bris, Karine; Graham, Laura

    2015-01-01

    The integrated absorption cross-sections of HFC-143a (CH3CF3) differ substantially in the literature. This leads to an important uncertainty on the value of the radiative efficiency of this molecule. The ambiguity on the absorption cross-sections of HFC-143a is highlighted by the existence of two significantly different datasets in the HITRAN database. To solve the issue, we performed high-resolution Fourier transform infrared laboratory measurements of HFC-13a and compared the spectra with the two HITRAN datasets and with the data from the Pacific Northwest National Laboratory (PNNL). The experimental methods and data analysis techniques are examined and typical sources of errors are discussed. The integrated intensities of the main bands are compared to other literature values. It was found that the integrated absorption cross-section values in the highest range - around 13.8 ×10-17 cm .molecule-1 in the 570-1500 cm-1 spectral band - show the most consistency between authors.

  20. 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.

  1. Analyzing the acoustic spectra of sound velocity and absorption in amphiphilic liquids

    Sergei V. Mysik

    2015-10-01

    Full Text Available The paper analyzes the theoretical approaches to the study of the acoustic spectrum and the speed of sound absorption in the frequency range up to 10 GHz in liquid systems. For example ethoxylated derivatives of normal decyl alcohol EDDn, belonging to nonionic surfactants showed that at room temperature and low degrees of ethoxylation n acoustic spectra can be described in terms of the relaxation theory. It is shown that within the experimental error of the acoustic spectrum of EDDn, in the studied range of frequencies and temperature, are composed of two prime areas of acoustic dispersion. The results of calculations of relaxation and thermodynamic parameters of fast and ultrafast processes of restructuring EDDn can be used in the development of combined technologies of enhanced oil recovery using surfactant solutions and various physical fields and factors.

  2. 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.

  3. Breaking of symmetrical charge distribution in xanthylocyanine chromophores detecting by their absorption spectra

    Vasyluk, S. V.; Viniychuk, O. O.; Poronik, Ye. M.; Kovtun, Yu. P.; Shandura, M. P.; Yashchuk, V. M.; Kachkovsky, O. D.

    2011-03-01

    A detailed experimental investigation and quantum-chemical analysis of symmetrical cyanines with xanthylium and its substituted derivatives and with different polymethine chain (containing 1 and 2 vinylene groups) have been performed with the goal of understanding the nature of the electronic transitions in molecules. It is established electronic transitions in carbocyanines are similar to that in the typical Brooker's cyanines. In contrast, the absorption spectra of dicarbocyanines demonstrate a strong solvent dependence and substantial band broadening represented by the growth of the short wavelength shoulder. Basing on the results of the quantum-chemical calculation and conception of the mobile solitonic-like charge waves, we have concluded that the dicarbocyanines exist in two charged forms in the ground state with symmetrical and unsymmetrical distributions of the charge density. These are the examples of the cationic cyanines with the shortest chain when the symmetry breaking occurs.

  4. 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.

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

    Zhang, Wei; Liu, Wei-Long; Zheng, Zhi-Ren; Huo, Ming-Ming; Li, Ai-Hua; Yang, Bin

    2010-01-01

    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.

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

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

    2016-12-01

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

  7. 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.

  8. 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.

  9. Size control of semimetal bismuth nanoparticles and the UV-visible and IR absorption spectra.

    Wang, Y W; Hong, Byung Hee; Kim, Kwang S

    2005-04-21

    We introduced a simple chemical method to synthesize semimetal bismuth nanoparticles in N,N-dimethylformamide (DMF) by reducing Bi(3+) with sodium borohydride (NaBH(4)) in the presence of poly(vinylpyrroldone) (PVP) at room temperature. The size and dispersibility of Bi nanoparticles can be easily controlled by changing the synthetic conditions such as the molar ratio of PVP to BiCl(3) and the concentration of BiCl(3). The UV-visible absorption spectra of Bi nanoparticles of different diameters are systematically studied. The surface plasmon peaks broaden with the increasing molar ratio of PVP to BiCl(3) as the size of bismuth nanoparticles decreases. Infrared (IR) spectra of the complexes with different molar ratios of PVP/BiCl(3) show a strong interaction between the carboxyl oxygen (C=O) of PVP and Bi(3+) ion and a weak interaction between the carboxyl oxygen (C=O) of PVP and the Bi atom in nanoparticles. This indicates that PVP serves as an effective capping ligand, which prevents the nanoparticles from aggregation.

  10. 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.

  11. The absorption spectra of Q1107+487 and Q1442+295

    Carballo, R; Webb, J K; Carballo, R; Barcons, X; Webb, J K

    1995-01-01

    We present the first moderate resolution (approx. 40--120 km/s) spectroscopic observations of the bright (V<16.7) high-redshift QSOs Q1107+487 (z_{em} = 2.965) and Q1442+295 (z_{em} = 2.669) (Sanduleak & Pesch 1989). The relatively high signal to noise reached in the spectra along with an extensive wavelength coverage of the Lyman alpha and the Lyman beta forest allowed us to obtain, through profile fitting, column densities and Doppler parameters of the Lyman clouds towards these QSOs. The spectral coverage of regions longward of the Lyman alpha emission line of the QSOs at the expected wavelengths of CIV 1548,1550 at the redshifts of the Lyman alpha forest allowed us to identify some heavy element absorption systems (hereafter HEASs) towards these QSOs. We have found no Lyman absorption system or HEAS towards these QSOs for which our data allow a deuterium measurement or to provide an interesting upper limit for the D/H ratio. The reason for this is that the Lyman lines with high column density detec...

  12. The influence of thermolysis time on the absorption spectra of polyvinyl chloride in acetophenone

    Rasmagin, S. I.; Krasovskii, V. I.; Vlasov, D. V.; Apresyan, L. A.; Vlasova, T. V.; Kryshtoba, V. I.; Feofanov, I. N.; Kazaryan, M. A.

    2015-12-01

    The influence of thermolysis time on the absorption spectra of partially thermally dehydrochlorinated polyvinyl chloride in acetophenone solution is studied. Strong increase in the optical density Dλ of the dehydrochlorinated PVC samples is caused by the increasing amount N-C=C- and the length of chains of conjugated double bonds of carbon -C = C-. It is noted that the optical density Dλ first increases linearly with dehydrochlorination time and then reaches saturation. The estimation of amount of double conjugated carbon bonds in 1ml versus thermolysis time t is given, which varies between N-C=C- = 4.1017 - 7.4.1018 for t from 40 to 420 minutes. The effective capture cross section of a photon on conjugated double bonds of carbon for dehydrochlorinated PVC solution in acetophenone is estimated, which was about 10-17 cm2 . The analysis is done of the absorption curves «red» shift to longer wavelengths with growth of N-C=C- upon increase of thermolysis time. It is noted that the dependence of the optical density on the wavelength in this range is well described by a simple exponential function.

  13. Substituent and Solvent Effects on the Absorption Spectra of Cation-π Complexes of Benzene and Borazine: A Theoretical Study.

    Sarmah, Nabajit; Bhattacharyya, Pradip Kr; Bania, Kusum K

    2014-05-14

    Time-dependent density functional theory (TDDFT) has been used to predict the absorption spectra of cation-π complexes of benzene and borazine. Both polarized continuum model (PCM) and discrete solvation model (DSM) and a combined effect of PCM and DSM on the absorption spectra have been elucidated. With decrease in size of the cation, the π → π* transitions of benzene and borazine are found to undergo blue and red shift, respectively. A number of different substituents (both electron-withdrawing and electron-donating) and a range of solvents (nonpolar to polar) have been considered to understand the effect of substituent and solvents on the absorption spectra of the cation-π complexes of benzene and borazine. Red shift in the absorption spectra of benzene cation-π complexes are observed with both electron-donating groups (EDGs) and electron-withdrawing groups (EWGs). The same trend has not been observed in the case of substituted borazine cation-π complexes. The wavelength of the electronic transitions corresponding to cation-π complexes correlates well with the Hammet constants (σp and σm). This correlation indicates that the shifting of spectral lines of the cation-π complexes on substitution is due to both resonance and inductive effect. On incorporation of solvent phases, significant red or blue shifting in the absorption spectra of the complexes has been observed. Kamlet-Taft multiparametric equation has been used to explain the effect of solvent on the absorption spectra of complexes. Polarity and polarizability are observed to play an important role in the solvatochromism of the cation-π complexes.

  14. Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.

    Martínez-Fernández, L; Pepino, A J; Segarra-Martí, J; Banyasz, A; Garavelli, M; Improta, R

    2016-09-13

    The optical spectra of 5-methylcytidine in three different solvents (tetrahydrofuran, acetonitrile, and water) is measured, showing that both the absorption and the emission maximum in water are significantly blue-shifted (0.08 eV). The absorption spectra are simulated based on CAM-B3LYP/TD-DFT calculations but including solvent effects with three different approaches: (i) a hybrid implicit/explicit full quantum mechanical approach, (ii) a mixed QM/MM static approach, and (iii) a QM/MM method exploiting the structures issuing from molecular dynamics classical simulations. Ab-initio Molecular dynamics simulations based on CAM-B3LYP functionals have also been performed. The adopted approaches all reproduce the main features of the experimental spectra, giving insights on the chemical-physical effects responsible for the solvent shifts in the spectra of 5-methylcytidine and providing the basis for discussing advantages and limitations of the adopted solvation models.

  15. 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.

  16. Electromagnetically Induced Absorption and Transparency Spectra of Degenerate TwoLevel Systems with a Strong Coupling Field in Cs Vapour

    赵延霆; 赵建明; 肖连团; 尹王保; 贾锁堂

    2004-01-01

    The electromagnetically induced absorption and electromagnetically induced transparency spectra of degenerate two-level systems with a strong coupling laser were observed. The frequency detuning and intensity effect of the coupling laser were demonstrated simultaneously. A dispersion-like spectrum can be obtained when the coupling laser is situated at blue-side detuning. The absorption inversion was realized when the coupling laser intensity is small. The coherent resonance has a linewidth much narrower than the natural linewidth of the optical transitions.

  17. 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.

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

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

    2016-12-01

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

  19. 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.

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

    Zhang, Z.; Huang, J.; Geng, F.; Zhou, X. Y.; Feng, S. Q.; Cheng, X. L.; Jiang, X. D.; Wu, W. D.; Zheng, W. G.; Tang, Y. J.

    2014-01-01

    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.

  1. Calculations of magnetic x-ray dichroism in the 3d absorption spectra of rare-earth compounds

    GOEDKOOP, JB; THOLE, BT; VANDERLAAN, G; SAWATZKY, GA; DEGROOT, FMF; FUGGLE, JC; de Groot, Frank

    1988-01-01

    We present atomic calculations for the recently discovered magnetic x-ray dichroism (MXD) displayed by the 3d x-ray-absorption spectra of rare-earth compounds. The spectral shapes expected at T=0 K for linear polarization parallel and normal to the local magnetic field is given, together with the te

  2. Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study.

    Sakata, Tetsuya; Kawashima, Yukio; Nakano, Haruyuki

    2011-01-07

    The solvent effect on the absorption spectra of coumarin 120 (C120) in water was studied utilizing the combined quantum mechanical∕molecular mechanical (QM∕MM) method. In molecular dynamics (MD) simulation, a new sampling scheme was introduced to provide enough samples for both solute and solvent molecules to obtain the average physical properties of the molecules in solution. We sampled the structure of the solute and solvent molecules separately. First, we executed a QM∕MM MD simulation, where we sampled the solute molecule in solution. Next, we chose random solute structures from this simulation and performed classical MD simulation for each chosen solute structure with its geometry fixed. This new scheme allowed us to sample the solute molecule quantum mechanically and sample many solvent structures classically. Excitation energy calculations using the selected samples were carried out by the generalized multiconfigurational perturbation theory. We succeeded in constructing the absorption spectra and realizing the red shift of the absorption spectra found in polar solvents. To understand the motion of C120 in water, we carried out principal component analysis and found that the motion of the methyl group made the largest contribution and the motion of the amino group the second largest. The solvent effect on the absorption spectrum was studied by decomposing it in two components: the effect from the distortion of the solute molecule and the field effect from the solvent molecules. The solvent effect from the solvent molecules shows large contribution to the solvent shift of the peak of the absorption spectrum, while the solvent effect from the solute molecule shows no contribution. The solvent effect from the solute molecule mainly contributes to the broadening of the absorption spectrum. In the solvent effect, the variation in C-C bond length has the largest contribution on the absorption spectrum from the solute molecule. For the solvent effect on the

  3. Absorption line indices from high resolution spectra. I. New Response Functions

    Tantalo, R; Munari, U; Piovan, L; Sordo, R

    2004-01-01

    Basing on the huge library of 1A resolution spectra calculated by Munari et al. (2004) over a large range of atmospheric parameters (log Teff, log g, [Fe/H]) and both for solar and alpha-enhanced abundance ratios, we present theoretical absorption line indices on the Lick system. Firstly we derive the so-called Response Functions (RFs) of Tripicco & Bell (1995, TB95) for a wide range of atmospheric parameters, and [a/Fe]=+0.4. The RFs are commonly used to correct indices with solar [a/Fe] ratios to indices with [a/Fe]>0. Not only the RFs vary with the type of star but also with the metallicity. Secondly, with the aid of this and the Fitting Functions (FFs) of Worthey et al. (1994), we derive the indices for SSPs and compare them with those obtained by previous authors. The new RFs not only supersede the old ones by TB95, but also confirm that method adopted by Tantalo & Chiosi (2004a) to include the effect of alpha-enhancement was correct, and clearly show that also Hb increases with the degree of enh...

  4. Dielectronic Recombination Of Iron M-shell Ions Motivated By Absorption Features In AGN Spectra

    Lukic, Dragan; Schnell, M.; Savin, D. W.; Brandau, C.; Schmidt, E. W.; Yu, D.; Bernhardt, D.; Schippers, S.; Müller, A.; Lestinsky, M.; Orlov, D.; Sprenger, F.; Grieser, M.; Repnow, R.; Hoffmann, J.; Wolf, A.

    2006-09-01

    XMM-Newton and Chandra observations of active galactic nuclei (AGN) show spectra rich with X-ray absorption features. These observations have detected a broad unresolved transition array (UTA) between 15-17 Å. This is attributed to inner-shell photoexcitation of M-shell iron ions. Modeling these UTA features is currently limited by uncertainties in the low-temperature dielectronic recombination (DR) data for M-shell iron. In order to resolve this issue, and to provide reliable iron M-shell DR data for plasma modeling, we are carrying out a series of laboratory measurements using the heavy-ion Test Storage Ring (TSR) at the Max-Plank-Institute for Nuclear Physics in Heidelberg, Germany. We use the DR data obtained at TSR, to calculate rate coefficients for plasma modeling. We are also providing our data to atomic theorist to benchmark their DR calculations. Here we report our recent experimental results for DR for several iron M-shell ions and plans for future work. This work has been supported in part by NASA, the German Federal Ministry for Education and Research, and the German Research Council

  5. 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 ...

  6. 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.

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

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

    2010-06-15

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

  9. Synthesis and evaluation of changes induced by solvent and substituent in electronic absorption spectra of some azo disperse dyes.

    Mohammadi, Asadollah; Yazdanbakhsh, Mohammad Reza; Farahnak, Lahya

    2012-04-01

    Five azo disperse dyes were prepared by diazotizing 4'-aminoacetophenone and p-anisidine and coupling with varies N-alkylated aromatic amines. Characterization of the dyes was carried out by using UV-vis, FTIR and 1H NMR spectroscopic techniques. The electronic absorption spectra of dyes are determined at room temperature in fifteen solvents with different polarities. The solvent dependent maximum absorption band shifts, were investigated using dielectric constant (ɛ), refractive index (n) and Kamlet-Taft polarity parameters (hydrogen bond donating ability (α), hydrogen bond accepting ability (β) and dipolarity/polarizability polarity scale (π*)). Acceptable agreement was found between the maximum absorption band of dyes and solvent polarity parameters especially with π*. The effect of substituents of coupler and/or diazo component on the color of dyes was investigated. The effects of acid and base on the visible absorption maxima of the dyes are also reported.

  10. 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.

  11. How to remove the influence of trace water from the absorption spectra of SWNTs dispersed in ionic liquids

    Juan Yang

    2011-09-01

    Full Text Available Single-walled carbon nanotubes (SWNTs can be efficiently dispersed in the imidazolium-based ionic liquids (ILs, at relatively high concentration, with their intrinsic structure and properties retained. Due to the hygroscopicity of the ILs, water bands may be introduced in the absorption spectra of IL-dispersed SWNTs and cause problems in spectral deconvolution and further analysis. In order to remove this influence, a quantitative characterization of the trace water in [BMIM]+[PF6]− and [BMIM]+[BF4]− was carried out by means of UV–vis-NIR absorption spectroscopy. A simple yet effective method involving spectral subtraction of the water bands was utilized, and almost no difference was found between the spectra of the dry IL-dispersed SWNT samples treated under vacuum for 10 hours and the spectra of the untreated samples with subtraction of the pure water spectrum. This result makes it more convenient to characterize SWNTs with absorption spectra in the IL-dispersion system, even in the presence of trace amount of water.

  12. Electronic Absorption Spectra of Tetrapyrrole-Based Pigments via TD-DFT: A Reduced Orbital Space Study.

    Shrestha, Kushal; Virgil, Kyle A; Jakubikova, Elena

    2016-07-28

    Tetrapyrrole-based pigments play a crucial role in photosynthesis as principal light absorbers in light-harvesting chemical systems. As such, accurate theoretical descriptions of the electronic absorption spectra of these pigments will aid in the proper description and understanding of the overall photophysics of photosynthesis. In this work, time-dependent density functional theory (TD-DFT) at the CAM-B3LYP/6-31G* level of theory is employed to produce the theoretical absorption spectra of several tetrapyrrole-based pigments. However, the application of TD-DFT to large systems with several hundreds of atoms can become computationally prohibitive. Therefore, in this study, TD-DFT calculations with reduced orbital spaces (ROSs) that exclude portions of occupied and virtual orbitals are pursued as a viable, computationally cost-effective alternative to conventional TD-DFT calculations. The effects of reducing orbital space size on theoretical spectra are qualitatively and quantitatively described, and both conventional and ROS results are benchmarked against experimental absorption spectra of various tetrapyrrole-based pigments. The orbital reduction approach is also applied to a large natural pigment assembly that comprises the principal light-absorbing component of the reaction center in purple bacteria. Overall, we find that TD-DFT calculations with proper and judicious orbital space reductions can adequately reproduce conventional, full orbital space, TD-DFT results of all pigments studied in this work.

  13. Synthesis and time-resolved absorption spectra of 1,3,3,5,2’-pentamethylspiro[indolinnaphthooxazine

    张新宇; 金声; 明阳福; 梁永超; 于联合; 樊美公; 骆坚; 姚思德

    1995-01-01

    The title compound 1,3,3,5,2’-pentamethylspirooxazine (I) is synthesized and identified by 1R, 1H NMR and elemental analysis. The time-resolved transient absorption spectra of I are investigated by nanosecond laser flash photolysis. The photolysis of I in solution excited by 248 nm laser pulse results in two different colored species. One of them is a short-lived species (CT intermediate), which has two absorption maxima at 440 and 640 nm in acetonitrile, and 450 and 640 nm in cyclohexane. The corresponding lifetimes are 12 and 0.8 us, respectively. The absorption spectra of CT intermediate are not influenced by solvent polarity. This fact indicates that the structure of CT is between the zwitterionic and quinoidal ones. The much longer lifetime of CT in acetonitrile than in cyclohexane is due to the electron donating effect of methyl in position 5 of indolino ring. The long-lived colored species (>>80 us) proves a planar photomerocyanine (PMC) structure, whose absorption spectra in acetonitrile and cyc

  14. Study of electron transition energies between anions and cations in spinel ferrites using differential UV–vis absorption spectra

    Xue, L.C.; Wu, L.Q. [Hebei Advanced Thin Film Laboratory, Department of Physics, Hebei Normal University, Shijiazhuang City 050024 (China); Li, S.Q. [Hebei Advanced Thin Film Laboratory, Department of Physics, Hebei Normal University, Shijiazhuang City 050024 (China); School of Sciences, Hebei University of Science and Technology, Shijiazhuang City 050018 (China); Li, Z.Z. [Hebei Advanced Thin Film Laboratory, Department of Physics, Hebei Normal University, Shijiazhuang City 050024 (China); Tang, G.D., E-mail: tanggd@mail.hebtu.edu.cn [Hebei Advanced Thin Film Laboratory, Department of Physics, Hebei Normal University, Shijiazhuang City 050024 (China); Qi, W.H.; Ge, X.S.; Ding, L.L. [Hebei Advanced Thin Film Laboratory, Department of Physics, Hebei Normal University, Shijiazhuang City 050024 (China)

    2016-07-01

    It is very important to determine electron transition energies (E{sub tr}) between anions and different cations in order to understand the electrical transport and magnetic properties of a material. Many authors have analyzed UV–vis absorption spectra using the curve (αhν){sup 2} vs E, where α is the absorption coefficient and E(=hν) is the photon energy. Such an approach can give only two band gap energies for spinel ferrites. In this paper, using differential UV–vis absorption spectra, dα/dE vs E, we have obtained electron transition energies (E{sub tr}) between the anions and cations, Fe{sup 2+} and Fe{sup 3+} at the (A) and [B] sites and Ni{sup 2+} at the [B] sites for the (A)[B]{sub 2}O{sub 4} spinel ferrite samples Co{sub x}Ni{sub 0.7−x}Fe{sub 2.3}O{sub 4} (0.0≤x≤0.3), Cr{sub x}Ni{sub 0.7}Fe{sub 2.3−x}O{sub 4} (0.0≤x≤0.3) and Fe{sub 3}O{sub 4}. We suggest that the differential UV–vis absorption spectra should be accepted as a general analysis method for determining electron transition energies between anions and cations.

  15. 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.

    2016-07-01

    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.

  16. Intermolecular interaction as the origin of red shifts in absorption spectra of zinc-phthalocyanine from first-principles.

    Yanagisawa, Susumu; Yasuda, Taiga; Inagaki, Kouji; Morikawa, Yoshitada; Manseki, Kazuhiro; Yanagida, Shozo

    2013-11-07

    We investigate electronic origins of a redshift in absorption spectra of a dimerized zinc phthalocyanine molecule (ZnPc) by means of hybrid density functional theoretical calculations. In terms of the molecular orbital (MO) picture, the dimerization splits energy levels of frontier MOs such as the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the constituent molecules. Consequently, the absorption wavelength seems to become longer than the monomer as the overlap between the monomers becomes larger. However, for a ZnPc dimer configuration with its cofacially stacked monomer arrangement, the calculated absorption spectra within the time-dependent density functional theory indicates no redshift but blueshift in the Q-band absorption spectrum, i.e., a typical H-aggregate. The origin of the apparently contradictory result is elucidated by the conventional description of the interaction between monomer transition dipoles in molecular dimers [Kasha, M. Radiat. Res. 1963, 20, 55]. The redshift is caused by an interaction between the two head-to-tail transition dipoles of the monomers, while the side-by-side arranged transition dipoles result in a blueshift. By tuning the dipole-dipole interaction based on the electronic natures of the HOMO and the LUMO, we describe a slipped-stacked ZnPc dimer configuration in which the Q-band absorption wavelength increases by as large as 144 nm relative to the monomer Q-band.

  17. Effects of electronic correlation on x-ray absorption and dichroic spectra at L{sub 2,3} edge

    Pardini, L; Bellini, V; Manghi, F, E-mail: franca.manghi@unimore.it [CNR-Institute of Nanosciences-S3, Via Campi 213/A, I-41125 Modena (Italy); Dipartimento di Fisica, Universita di Modena e Reggio Emilia, Via Campi 213/A, I-41125 Modena (Italy)

    2011-06-01

    We present a new theoretical approach to describe x-ray absorption and magnetic circular dichroism spectra in the presence of electron-electron correlation. Our approach provides an unified picture to include correlations in both charged and neutral excitations, namely in direct/inversion photoemission where electrons are removed/added, and photoabsorption where electrons are promoted from core levels to empty states. We apply this approach to the prototypical case of the L{sub 2,{sub 3}} edge of 3d transition metals and we show that the inclusion of many-body effects in the core level excitations is essential to reproduce, together with satellite structures in core level photoemission, the observed asymmetric lineshapes in x-ray absorption and dichroic spectra.

  18. Role of quantum nuclei and local fields in the x-ray absorption spectra of water and ice

    Kong, Lingzhu; Car, Roberto

    2012-01-01

    We calculate the x-ray absorption spectra of liquid water at ambient conditions and of hexagonal ice close to melting, using a static GW approach that includes approximately local field effects. Quantum dynamics of the nuclei is taken into account by averaging the absorption cross section over molecular configurations generated by path integral simulations. We find that inclusion of quantum disorder is essential to bring the calculated spectra in close agreement with experiment. In particular, the intensity of the pre-edge feature, a spectral signature of broken and distorted hydrogen bonds, is accurately reproduced, in water and ice, only when quantum nuclei are considered. The effect of the local fields is less important but non negligible, particularly in ice.

  19. 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.

  20. Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques.

    Murugan, N Arul; Kongsted, Jacob; Rinkevicius, Zilvinas; Aidas, Kestutis; Ågren, Hans

    2010-10-28

    We have performed Car-Parrinello mixed quantum mechanics/molecular mechanics (CP-QM/MM) calculations for stilbazolium merocyanine (SM) in polar and nonpolar solvents in order to explore the role of solute molecular geometry, solvation shell structure, and different interaction mechanisms on the absorption spectra and its dependence on solvent polarity. On the basis of the average bond length values and group charge distributions, we find that the SM molecule remains in a neutral quinonoid form in chloroform (a nonpolar solvent) while it transforms to a charge-separated benzenoid form in water (a polar solvent). Based on a quantum mechanical/molecular mechanical response technique, with different MM descriptions for the water environment, absorption spectra were obtained as averages over configurations derived from the CP-QM/MM simulations. We show that for SM in water the solute polarization plays a major role in predictions of the λ(max) and solvatochromic shift and that once this effect is included the contributions from solvent polarization and intermolecular charge transfer become less important. For SM in chloroform and water solvents, we have also performed absorption spectra calculations using a polarizable continuum model in order to address its relative performance compared to the QM/MM response technique. In the case of SM in water, our study supports the notion that, in order to predict accurate absorption spectra and solvatochromic shifts, it is important to use a discrete description of the solvent when it, as in water, is involved in site-specific interaction with the solute molecule. The technique is thus shown to outperform the more conventional polarizable continuum model in predicting the solvatochromic shift.

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

    Meyer, Wilfried; Frommhold, Lothar

    2015-09-21

    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.

  2. 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.

  3. Application of Video Spectral Comparator (absorption spectra) for establishing the chronological order of intersecting printed strokes and writing pen strokes.

    Kaur, Ridamjeet; Saini, Komal; Sood, N C

    2013-06-01

    The sequence of intersecting strokes of laser printers (black, blue, red and green) and typewriter ink (black) with the strokes of gel pen ink, ballpoint pen ink and fountain pen ink (black, blue, red and green) has been determined by studying their absorption spectra. The absorption spectra have been generated for each of the two pure inks (i.e. A and B) and points of their intersections (i.e. A over B and B over A) by using Video Spectral Comparator (VSC-2000-HR). The study was carried out with an assumption that the peak characteristics of spectra from the point of intersection should correspond to the peak characteristics of pure ink which was executed later. It was observed that the absorption spectrum of intersection corresponds with either the laser printer or the typewriter ink stroke, whether these strokes were executed earlier or later than the writing instrument strokes. As the results obtained from the study were negative, the FDEs are advised against the practice of this technique in the examination of the sequence of intersecting strokes for these specified inks.

  4. 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.

  5. Optical Absorption of Impurities and Defects in Semiconducting Crystals Electronic Absorption of Deep Centres and Vibrational Spectra

    Pajot, Bernard

    2013-01-01

    This book outlines, with the help of several specific examples, the important role played by absorption spectroscopy in the investigation of deep-level centers introduced in semiconductors and insulators like diamond, silicon, germanium and gallium arsenide by high-energy irradiation, residual impurities, and defects produced during crystal growth. It also describes the crucial role played by vibrational spectroscopy to determine the atomic structure and symmetry of complexes associated with light impurities like hydrogen, carbon, nitrogen and oxygen, and as a tool for quantitative analysis of these elements in the materials.

  6. Electronic structure of some adenosine receptor antagonists. III. Quantitative investigation of the electronic absorption spectra of alkyl xanthines

    Moustafa, H.; Shalaby, Samia H.; El-sawy, K. M.; Hilal, Rifaat

    2002-07-01

    Quantitative and comparative investigation of the electronic absorption spectra of theophylline, caffeine and their derivatives is reported. The spectra of theophylline, caffeine and theobromine were compared to establish the predominant tautomeric species in solution. This comparison, analysis of solvent effects and assignments of the observed transitions via MO computations indicate the exits of only one tautomeric species in solution that is the N7 form. A low-lying triplet state was identified which corresponds to a HOMO-LUMO transition. This relatively long-lived T 1 state is always less polar than the ground state and may very well underlie the photochemical reactivity of alkyl xanthines. Substituents of different electron donating or withdrawing strengths and solvent effects are investigated and analyzed. The present analysis is facilitated via computer deconvolution of the observed spectra and MO computation.

  7. pH-dependent absorption spectra of rhodopsin mutant E113Q: On the role of counterions and protein

    Xie, Peng; Zhou, Panwang; Alsaedi, Ahmed; Zhang, Yan

    2017-03-01

    The absorption spectra of bovine rhodopsin mutant E113Q in solutions were investigated at the molecular level by using a hybrid quantum mechanics/molecular mechanics (QM/MM) method. The calculations suggest the mechanism of the absorption variations of E113Q at different pH values. The results indicate that the polarizations of the counterions in the vicinity of Schiff base under protonation and unprotonation states of the mutant E113Q would be a crucial factor to change the energy gap of the retinal to tune the absorption spectra. Glu-181 residue, which is close to the chromophore, cannot serve as the counterion of the protonated Schiff base of E113Q in dark state. Moreover, the results of the absorption maximum in mutant E113Q with the various anions (Cl-, Br-, I- and NO3-) manifested that the mutant E113Q could have the potential for use as a template of anion biosensors at visible wavelength.

  8. High-Resolution Ultraviolet Spectra of the Dwarf Seyfert 1 Galaxy NGC 4395: Evidence for Intrinsic Absorption

    Crenshaw, D M; Gabel, J R; Schmitt, H R; Filippenko, A V; Ho, L C; Shields, J C; Turner, T J

    2004-01-01

    We present ultraviolet spectra of the dwarf Seyfert 1 nucleus of NGC 4395, obtained with the Far Ultraviolet Spectroscopic Explorer (FUSE) and the Hubble Space Telescope's Space Telescope Imaging Spectrograph at velocity resolutions of 7 to 15 km/sec. We confirm our earlier claim of C IV absorption in low-resolution UV spectra and detect a number of other absorption lines with lower ionization potentials. In addition to the Galactic lines, we identify two kinematic components of absorption that are likely to be intrinsic to NGC 4395. We consider possible origins of the absorption, including the interstellar medium (ISM) of NGC 4395, the narrow-line region (NLR), outflowing UV absorbers, and X-ray ``warm absorbers.'' Component 1, at a radial velocity of -770 km/sec with respect to the nucleus, is only identified in the C IV 1548.2 line. It most likely represents an outflowing UV absorber, similar to those seen in a majority of Seyfert 1 galaxies, although additional observations are needed to confirm the reali...

  9. Rototranslational collision-induced absorption and collision-induced light scattering spectra of molecular hydrogen using isotropic intermolecular potentials

    El-Kader, M.S.A., E-mail: Mohamedsay68@hotmail.com [Department of Engineering Mathematics and Physics, Faculty of Engineering, Cairo University, Giza 12211 (Egypt); Maroulis, G. [Department of Chemistry, University of Patras, GR-26500 Patras (Greece); Bich, E. [Institut fuer Chemie, Universitaet Rostock Albert-Einstein-Strasse 3a, D-18059 Rostock (Germany)

    2012-07-25

    Highlights: Black-Right-Pointing-Pointer We have determined an isotropic intermolecular potential for the interaction of hydrogen. Black-Right-Pointing-Pointer The thermophysical and transport properties are calculated for this system. Black-Right-Pointing-Pointer The rovibrational energy levels and scattering cross-sections are determined. Black-Right-Pointing-Pointer We have adopted a model for the induced dipole moment {mu}(r) with adjustable parameters. Black-Right-Pointing-Pointer The quantum lineshapes of absorption and scattering are calculated. -- Abstract: Quantum mechanical lineshapes of collision-induced absorption (CIA) at different temperatures and of collision-induced light scattering (CILS) at room temperature are computed for gaseous molecular hydrogen using theoretical values for induced dipole moments and pair-polarizability trace and anisotropy as input. Comparison with measured spectra of absorption, isotropic and anisotropic light scattering shows satisfactory agreement, for which the uncertainty in measurement of its spectral moments is seen to be large. Empirical models of the dipole moment and pair-polarizability trace and anisotropy which reproduce the experimental spectra and the first three spectral moments more closely than the fundamental theory are also given. Good agreement between computed and experimental lineshapes of both absorption and scattering is obtained when potential models which are constructed from the thermophysical, transport, total scattering cross-section and spectroscopic properties are used. Also, the use of the new potential in lattice dynamic calculations yields good results for several properties of solid hydrogen.

  10. 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...

  11. 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 absorption spectrum can in this formulation be seen as a matrix function of the characteristic VCC Jacobian response matrix. The asymmetric matrix version of the Lanczos method is used to generate a tridiagonal representation of the VCC response Jacobian. Solving the complex response equations...... in the relevant Lanczos space provides a method for calculating the VCC damped response functions and thereby subsequently the absorption spectra. The convergence behaviour of the algorithm is discussed theoretically and tested for different levels of completeness of the VCC expansion. Comparison is made...

  12. ABSORPTION-SPECTRA OF HUMAN FETAL AND ADULT OXYHEMOGLOBIN, DE-OXYHEMOGLOBIN, CARBOXYHEMOGLOBIN, AND METHEMOGLOBIN

    ZIJLSTRA, WG; MEEUWSENVANDERROEST, WP

    1991-01-01

    We determined the millimolar absorptivities of the four clinically relevant derivatives of fetal and adult human hemoglobin in the visible and near-infrared spectral range (450-1000 nm). As expected, spectral absorption curves of similar shape were found, but the small differences between fetal and

  13. 叶绿素的紫外吸收谱%The Ultraviolet Absorption Spectra of the Chlorophyll

    范雅; 蔡红星; 李霜; 王雪萍

    2011-01-01

    In view of the important effect of the photosynthesis on human's survival and developments, the spectra of the chlorophyll (the key carrier of the photosynthesis) were analyzed and studied in this article. On the base of the theories, the ultraviolet absorption spectra of the chlorophyll were measured and analyzed by the WGD-8A grating spectrometer. Results showed that there was a strong absorption peak in the ultraviolet absorption spectra of the chlorophyll, which lied at about 230 nm and shifted towards longer wavelength with the increase of the content of the chlorophyll. Besides, there were two wide absorption bands at 270nm and 330nm, which were not dependent on the content of the chlorophyll.%鉴于光合作用对人类生存和发展的极其重要的作用,本文选取其关键载体--叶绿素进行其光谱的分析研究.在理论分析的基础上,使用WGD-8A型多功能组合光谱仪测量并分析了叶绿素的紫外吸收谱.结果表明,叶绿素溶液在紫外波段230 nm左右有一较强的吸收峰,且随溶液浓度的增大向长波方向移动;另外在270 nm和330 nm处有两个较宽的吸收带,其位置不依赖于溶液浓度.

  14. 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.

  15. Mid-infrared absorption spectra of dimethyl methylphosphonate as molecular simulant of nerve agents

    Yonggang Zhang; Zhenxing Cheng; Aizhen Li; Songlin Feng

    2006-01-01

    The fine mid-infrared absorption features of dimethyl methylphosphonate vapor have been characterized by using Fourier transforms infrared spectroscopy, and the nitrous oxide was used for calibration purpose. The results show that the main P-O-C and P=O bonds related absorption bands of dimethyl methylphosphonate vapor are peaked at 1050.01 and 1275.76 cm-1 respectively, those two bands show continuous characteristics at resolution of 0.125 cm-1.

  16. 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.

  17. 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.

  18. Conjugate spacer effect on molecular structures and absorption spectra of triphenylamine dyes for sensitized solar cells: density functional theory calculations.

    Xu, Jie; Wang, Lei; Liang, Guijie; Bai, Zikui; Wang, Luoxin; Xu, Weilin; Shen, Xiaolin

    2011-01-01

    The molecular structures and absorption spectra of triphenylamine dyes containing variable thiophene units as the spacers (TPA1-TPA3) were investigated by density functional theory (DFT) and time-dependent DFT. The calculated results indicate that the strong conjugation is formed in the dyes and the length of conjugate bridge increases gradually with the increased thiophene spacers. The interfacial charge transfer between the TiO2 electrode and TPA1-TPA3 are electron injection processes from the excited dyes to the semiconductor conduction band. The simulated absorption bands are assigned to π→π* transitions, which exhibit appreciable red-shift with respect to the experimental bands due to the lack of direct solute-solvent interaction and the inherent approximations in TD-DFT. The effect of thiophene spacers on the molecular structures, absorption spectra and photovoltaic performance were comparatively discussed and points out that the choice of appropriate conjugate bridge is very important for the design of new dyes with improved performance.

  19. 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...

  20. Absorption and Recurrence Spectra of Nonhydrogenic Rydberg Atom Near a Metal Surface

    ZHOU Jun; WANG De-Hua; XUE Chun-Hua; QI Yi-Hong; LOU Sen-Yue

    2008-01-01

    Multielectron atoms near a metal surface are essentially more complicated than hydrogen atom with regard to theoretical treatments. By using the semicalssical closed orbit theory generalized to the multielecton atoms, we study the dynamical properties of the Rydberg lithium atom near a metal surface. The photoabsorption spectra and recurrence spectra of this system have also been calculated. Considering the effect of the ionic core potential of the Rydberg lithium atom, the number of the closed orbits increases, which leads to more peaks in the recurrence spectra than the case of hydrogen atom near a metal surface. This result shows that the core-scattered effects play an important role in nonhydrogenic atoms. This study is a new application of the dosed-orbit theory and is of potential experimental interest.

  1. 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.

  2. 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.

  3. Solvents effect on the absorption and fluorescence spectra of 7-diethylamino-3-thenoylcoumarin: evaluation and correlation between solvatochromism and solvent polarity parameters.

    Basavaraja, Jana; Inamdar, S R; Suresh Kumar, H M

    2015-02-25

    Effect of solvents of varying polarities on absorption and fluorescence spectra and dipole moment of laser dye: 7-diethylamino-3-thenoylcoumarin (DETC) has been investigated. A small band shift is obtained in the absorption spectra compared to emission spectra. The spectral shifts were correlated with Catalan's parameters using linear solvation energy relationship. It reveals that non-specific interaction measured by solvent polarity has more influence on absorption and solvent dipolarity contribution is significant in case of fluorescence. A bathochromic shift observed in absorption and emission spectra with increasing solvent polarity, which implied that the transition involved is π→π(∗). The solvatochromic correlations were used to estimate the excited state dipole moment using experimentally determined ground state dipole moment. The observed single-state excited state dipole moment is found to be greater than the ground state.

  4. Solvent effects on the absorption spectra of potentially pharmacologically active 5-alkyl-5-arylhydantoins: A structure-property relationship study

    Hmuda Sleem F.

    2013-01-01

    Full Text Available To obtain an insight into the interactions of potential anticonvulsant drugs with their surrounding, two series of 5-methyl-5-aryl- and 5-ethyl-5-arylhydantoins were synthesized and their absorption spectra were recorded in the region from 200 to 400 nm in a set of selected solvents. The effects of solvent dipolarity/polarizability and solvent-solute hydrogen bonding interactions on the absorption maxima shifts were analyzed by means of the linear solvation energy relationship (LSER concept of Kamlet and Taft. The ratio of the contributions of specific and nonspecific solvent-solute interactions were correlated with the corresponding ADME properties of the studied compounds. The correlation equations were combined with different physicochemical parameters to generate new equations, which demonstrate the reasonable relationships between solvent-solute interactions and the structure-activity parameters. [Projekat Ministarstva nauke Republike Srbije, br. 172013

  5. UV absorption spectra, kinetics and mechanism for alkyl and alkyl peroxy radicals originating from t-butyl alcohol

    Langer, S.; Ljungström, E.; Sehested, J.

    1994-01-01

    Alkyl and alkyl peroxy radicals from 1-butyl alcohol (TBA), HOC (CH3)2CH2. and HOC(CH3)2CH2O2. have been studied in the ps phase at 298 K. Two techniques were used: pulse radiolysis UV absorption to measure the spectra and kinetics, and long path-length Fourier transform infrared spectroscopy (FTIR......) to identify and quantify the reaction products. Absorption cross sections were quantified over the wavelength range 220-320 nm. At 240 nm, sigma(HOC(CH3)2CH2) = (2.4 +/- 0.3) x 10(-18) and sigma(HOC(CH3)2CH2O2) = (3.4 +/- 0.5) X 10(-18) cm2 molecule-1 have been obtained. Observed rate constants for the self...

  6. Extragalactic background light absorption signal in the 0.26-10 TeV spectra of blazars

    Vasilev, V

    1999-01-01

    Recent observations of the TeV gamma-ray spectra of the two closest active galactic nuclei (AGNs), Markarian 501 (Mrk 501) and Markarian 421 (Mrk 421), by the Whipple and HEGRA collaborations have stimulated efforts to estimate or limit the spectral energy density (SED) of extragalactic background light (EBL) which causes attenuation of TeV photons via pair-production when they travel cosmological distances. In spite of the lack of any distinct cutoff-like feature in the spectra of Mrk 501 and Mrk 421 (in the interval 0.26-10 TeV) which could clearly indicate the presence of such a photon absorption mechanism, we demonstrate that strong EBL attenuation signal (survival probability of 10 TeV photon (~10^{-2}) may still be present in the spectra of these AGNs. This attenuation could escape detection due to a special form of SED of EBL and unknown intrinsic spectra of these blazars. Here we show how the proposed and existing experiments, VERITAS, HESS, MAGIC, STACEE and CELESTE may be able to detect or severely ...

  7. A search for weak ultraviolet interstellar absorption features in IUE spectra of Rho Ophiuchi and Zeta Ophiuchi

    Welty, D. E.; Thorburn, J. A.; Hobbs, L. M.; York, D. G.

    1992-01-01

    We have applied procedures designed to reduce substantially the nonrandom, so-called 'fixed-pattern' noise present in IUE spectra to archival long-wavelength high-dispersion spectra of Rho Ophiuchi and Zeta Ophiuchi. Substantial elimination of the fixed-pattern noise via flat fielding can yield 2sigma equivalent width limits of 5-10 mA from the sum of a small number (about less than 5) of well-exposed archival spectra, and increases confidence in the reality of any weak features found. Examination of complete long-wavelength (about 2200-3250 A) spectra of these two stars has revealed, in addition to many known strong absorption lines, several lines of Fe I and Si I which had not previously been reported, as well as a small number of possible unidentified lines. We also present substantially improved upper limits to the equivalent widths of a number of other weak lines; limits an order of magnitude smaller, now achievable with the HST GHRS, should produce detections of some of these.

  8. 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.

  9. 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.

  10. Suzaku discovery of iron absorption lines in outburst spectra of the X-ray transient 4U 1630-472

    Kubota, A; Cottam, J; Kotani, T; Done, C; Ueda, Y; Fabian, A C; Yasuda, T; Takahashi, H; Fukazawa, Y; Yamaoka, K; Makishima, K; Yamada, S; Kohmura, T; Angelini, L; Kubota, Aya; Dotani, Tadayasu; Cottam, Jean; Kotani, Taro; Done, Chris; Ueda, Yoshihiro; Fabian, Andrew C.; Yasuda, Tomonori; Takahashi, Hiromitsu; Fukazawa, Yasushi; Yamaoka, Kazutaka; Makishima, Kazuo; Yamada, Shinya; Kohmura, Takayoshi; Angelini, Lorella

    2006-01-01

    We present the results of six Suzaku observations of the recurrent black hole transient 4U1630-472 during its decline from outburst from February 8 to March 23 in 2006. All observations show the typical high/soft state spectral shape in the 2-50keV band, roughly described by an optically thick disk spectrum in the soft energy band plus a weak power-law tail that becomes dominant only above \\~20keV. The disk temperature decreases from 1.4keV to 1.2keV as the flux decreases by a factor 2, consistent with a constant radius as expected for disk-dominated spectra. All the observations reveal significant absorption lines from highly ionized (H-like and He-like) iron Ka at 7.0keV and 6.7keV. The brightest datasets also show significant but weaker absorption structures between 7.8keV and 8.2keV, which we identify as a blend of iron Kb and nickel Ka absorption lines. The energies of these absorption lines suggest a blue shift with an outflow velocity of ~1000km/s.. The H-like iron Ka equivalent width remains approxima...

  11. Using of laser spectroscopy and chemometrics methods for identification of patients with lung cancer, patients with COPD and healthy people from absorption spectra of exhaled air

    Bukreeva, Ekaterina B.; Bulanova, Anna A.; Kistenev, Yury V.; Kuzmin, Dmitry A.; Nikiforova, Olga Yu.; Ponomarev, Yurii N.; Tuzikov, Sergei A.; Yumov, Evgeny L.

    2014-11-01

    The results of application of the joint use of laser photoacoustic spectroscopy and chemometrics methods in gas analysis of exhaled air of patients with chronic respiratory diseases (chronic obstructive pulmonary disease and lung cancer) are presented. The absorption spectra of exhaled breath of representatives of the target groups and healthy volunteers were measured; the selection by chemometrics methods of the most informative absorption coefficients in scan spectra in terms of the separation investigated nosology was implemented.

  12. 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

    implications about the size of the energy barriers separating the various triplet species are discussed. The resonance Raman spectra obtained by using either anthracene (ET = 177.7 kJ mol-1) or naphthalene (ET = 254.8 kJ mol-1) as sensitizers were virtually identical for the corresponding triplet states from...

  13. Determination of Metal Nanoparticles Size Distribution in Gold Hydrosols of Plasmonic Absorption Spectra

    I.M. Bolesta

    2012-12-01

    Full Text Available Substantiated method determining the distribution of metal particle size on the optical absorption data for composites consisting of dielectric medium and metallic inclusions and tested this method on hydrosols of gold nanoparticles compared to the data obtained by microscopic examination.

  14. 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...

  15. Temperature dependence of absorption and fluorescence spectra of bacteriochlorophylls in vivo and in vitro

    Goedheer, J.C.

    1972-01-01

    The “short wave” far-red absorption bands (795–825 nm) of bacteriochlorophyll in photosynthetic red bacteria are sharpened but not shifted upon cooling, the “long wave” far-red bands (840–890 nm) are sharpened less but shifted appreciably towards longer wavelengths. The fluorescence bands are shifte

  16. The bispectrum of the Lyman-alpha forest at z~2-2.4 from a Large sample of UVES QSO Absorption Spectra (LUQAS)

    Viel, M; Heavens, A; Hähnelt, M G; Kim, T S; Springel, V; Hernquist, L

    2004-01-01

    We present a determination of the bispectrum of the flux in the Lyman-alpha forest of QSO absorption spectra obtained from LUQAS which consists of spectra observed with the high resolution Echelle spectrograph UVES. Typical errors on the observed bispectrum as obtained from a jack-knife estimator are ~ 50%. For wavenumbers in the range 0.03 s/km 2.

  17. Spectra of light absorption by phytoplankton pigments in the Baltic; conclusions to be drawn from a Gaussian analysis of empirical data

    Dariusz Ficek

    2004-12-01

    Full Text Available Analysed by differential spectroscopy, 1208 empirical spectra of light absorption apl(λ by Baltic phytoplankton were spectrally decomposed into 26 elementary Gaussian component bands. At the same time the composition and concentrations of each of the 5 main groups of pigments (chlorophylls a, chlorophylls b, chlorophylls c, photosynthetic carotenoids and photoprotecting carotenoids were analysed in 782 samples by HPLC. Inspection of the correlations between the intensities of the 26 elementary absorption bands and the concentrations of the pigment groups resulted in given elementary bands being attributed to particular pigment groups and the spectra of the mass-specific absorption coefficients established for these pigment groups. Moreover, balancing the absorption effects due to these 5 pigment groups against the overall absorption spectra of phytoplankton suggested the presence of a sixth group of pigments, as yet unidentified (UP, undetected by HPLC. A preliminary mathematical description of the spectral absorption properties of these UP was established. Like some forms of phycobilins, these pigments are strong absorbers in the 450-650 nm spectral region. The packaging effect of pigments in Baltic phytoplankton was analysed statistically, then correlated with the concentration of chlorophyll a in Baltic water. As a result, a Baltic version of the algorithm of light absorption by phytoplankton could be developed. This algorithm can be applied to estimate overall phytoplankton absorption spectra and their components due to the various groups of pigments from a knowledge of their concentrations in Baltic water.

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

    Simion Jitian

    2010-09-01

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

  19. Simultaneous infrared and UV-visible absorption spectra of matrix-isolated carbon vapor

    Kurtz, Joe; Huffman, Donald R.

    1989-01-01

    Carbon molecules were suggested as possible carriers of the diffuse interstellar bands. In particular, it was proposed that the 443 nm diffuse interstellar band is due to the same molecule which gives rise to the 447 nm absorption feature in argon matrix-isolated carbon vapor. If so, then an associated C-C stretching mode should be seen in the IR. By doing spectroscopy in both the IR and UV-visible regions on the same sample, the present work provides evidence for correlating UV-visible absorption features with those found in the IR. Early data indicates no correlation between the strongest IR feature (1997/cm) and the 447 nm band. Correlation with weaker IR features is being investigated.

  20. 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...

  1. TD-DFT Study of Absorption and Emission Spectra of 2-(2'-Aminophenyl)benzothiazole Derivatives in Water.

    Manojai, Natthaporn; Daengngern, Rathawat; Kerdpol, Khanittha; Kungwan, Nawee; Ngaojampa, Chanisorn

    2017-03-01

    Reduction of aromatic azides to amines is an important property of hydrogen sulphide (H2S) which is useful in fluorescence microscopy and H2S probing in cells. The aim of this work is to study the substituent effect on the absorption and emission spectra of 2-(2'-aminophenyl)benzothiazole (APBT) in order to design APBT derivatives for the use of H2S detection. Absorption and emission spectra of APBT derivatives in aqueous environment were calculated using density functional theory (DFT) and time-dependent DFT (TD-DFT) at B3LYP/6-311+G(d,p) level. The computed results favoured the substitution of strong electron-donating group on the phenyl ring opposite to the amino group for their large Stokes' shifts and emission wavelengths of over 600 nm. Also, three designed compounds were suggested as potential candidates for the fluorescent probes. Such generalised guideline learnt from this work can also be useful in further designs of other fluorescent probes of H2S in water.

  2. Arylperoxyl radicals. Formation, absorption spectra, and reactivity in aqueous alcohol solutions

    Alfassi, Z.B.; Khaikin, G.I.; Neta, P. (National Inst. of Standards and Technology, Gaithersburg, MD (United States))

    1995-01-05

    Aryl radicals (phenyl, 4-biphenylyl, 2-naphthyl, 1-naphthyl, and 9-phenanthryl) were produced by the reaction of the corresponding aryl bromide with solvated electrons and reacted rapidly with oxygen to produce the arylperoxyl radicals. These radicals exhibit optical absorptions in the visible range, with [lambda][sub max] at 470, 550, 575, 650, and 700 nm, respectively. Arylperoxyl radicals react with 2,2[prime]-azinobis(3-ethylbenzothiazoiine-6-sulfonate ion) (ABTS), chlorpromazine, and 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid (Trolox C) by one-electron oxidation. The rate constants k for these reactions, determined from the rate of formation of the one-electron oxidation products as a function of substrate concentration, vary between 4 [times] 10[sup 6] and 2 [times] 10[sup 9] L mol[sup [minus]1] s[sup [minus]1] and increase in the order phenyl-, 4-biphenyl-, 2-naphthyl-, 1-naphthyl-, and 9-phenanthrylperoxyl, the same order as the absorption peaks of these radicals. Good correlation was found between log k and the energy of the absorption peak. 16 refs., 2 figs., 2 tabs.

  3. Experimental determination of the lowest excited Xe2 molecular states from VUV absorption spectra

    Castex, Marie-Claude

    1981-01-01

    A quantitative analysis of absorption by Xe2 pairs in the wings of the two first resonant lines (1469.6 and 1295.6 Å) is presented as a function of pressure (P<760 Torr) and temperature (130 Kabsorption measurements provide valuable information on the lowest 0u+ and 1u excited states, the 0g+ ground state potential being known from literature. In the near wing region (‖Δν‖<100 cm-1) the shape of the line wings is used as a probe of the asymptotic -2C3/R3-C60/R6 (0u+) and +C3/R3-C61/R6 (1u) potentials assuming at large R a constant oscillator strength, C3 and C6 excited constants are determined. Furthermore the dependence of absorption with temperature is used to derive additional information about the upper states and also to put in evidence some variation of transition moments, at shorter internuclear distances (3.7 Å

  4. Spectral investigations of 2,5-difluoroaniline by using mass, electronic absorption, NMR, and vibrational spectra

    Kose, Etem; Karabacak, Mehmet; Bardak, Fehmi; Atac, Ahmet

    2016-11-01

    One of the most significant aromatic amines is aniline, a primary aromatic amine replacing one hydrogen atom of a benzene molecule with an amino group (NH2). This study reports experimental and theoretical investigation of 2,5-difluoroaniline molecule (2,5-DFA) by using mass, ultraviolet-visible (UV-vis), 1H and 13C nuclear magnetic resonance (NMR), Fourier transform infrared and Raman (FT-IR and FT-Raman) spectra, and supported with theoretical calculations. Mass spectrum (MS) of 2,5-DFA is presented with their stabilities. The UV-vis spectra of the molecule are recorded in the range of 190-400 nm in water and ethanol solvents. The 1H and 13C NMR chemical shifts are recorded in CDCl3 solution. The vibrational spectra are recorded in the region 4000-400 cm-1 (FT-IR) and 4000-10 cm-1 (FT-Raman), respectively. Theoretical studies are underpinned the experimental results as described below; 2,5-DFA molecule is optimized by using B3LYP/6-311++G(d,p) basis set. The mass spectrum is evaluated and possible fragmentations are proposed based on the stable structure. The electronic properties, such as excitation energies, oscillator strengths, wavelengths, frontier molecular orbitals (FMO), HOMO and LUMO energies, are determined by time-dependent density functional theory (TD-DFT). The electrostatic potential surface (ESPs), density of state (DOS) diagrams are also prepared and evaluated. In addition to these, reduced density gradient (RDG) analysis is performed, and thermodynamic features are carried out theoretically. The NMR spectra (1H and 13C) are calculated by using the gauge-invariant atomic orbital (GIAO) method. The vibrational spectra of 2,5-DFA molecule are obtained by using DFT/B3LYP method with 6-311++G(d,p) basis set. Fundamental vibrations are assigned based on the potential energy distribution (PED) of the vibrational modes. The nonlinear optical properties (NLO) are also investigated. The theoretical and experimental results give a detailed description of

  5. Dependence of Raman and absorption spectra of stacked bilayer MoS2 on the stacking orientation.

    Park, Seki; Kim, Hyun; Kim, Min Su; Han, Gang Hee; Kim, Jeongyong

    2016-09-19

    Stacked bilayer molybdenum disulfide (MoS2) exhibits interesting physical properties depending on the stacking orientation and interlayer coupling strength. Although optical properties, such as photoluminescence, Raman, and absorption properties, are largely dependent on the interlayer coupling of stacked bilayer MoS2, the origin of variations in these properties is not clearly understood. We performed comprehensive confocal Raman and absorption mapping measurements to determine the dependence of these spectra on the stacking orientation of bilayer MoS2. The results indicated that with 532-nm laser excitation, the Raman scattering intensity gradually increased upon increasing the stacking angle from 0° to 60°, whereas 458-nm laser excitation resulted in the opposite trend of decreasing Raman intensity with increasing stacking angle. This opposite behavior of the Raman intensity dependence was explained by the varying resonance condition between the Raman excitation wavelength and C exciton absorption energy of bilayer MoS2. Our work sheds light on the intriguing effect of the subtle interlayer interaction in stacked MoS2 bilayers on the resulting optical properties.

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

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

    The conditions, chemical reactions and gas mixing in industrial progresses involving gasification or combustion can be monitored by in situ measurement of gas temperature and gas composition. This can be done spectroscopically, though the result is highly dependent on the quality of reference data...... [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...

  7. 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.

  8. Molecular phonons and their absorption/emission spectra from the far IR to microwaves

    Papoular, Renaud

    2015-01-01

    Together with their fingerprint modes, molecules carry coherent vibrations of all their atoms (phonons). Phonon spectra extend from $\\sim$20 to more than $10^{4}\\,\\mu$m, depending on molecular size. These spectra are discrete but large assemblies of molecules of the same family, differing only by minor structural details, will produce continua. As such assemblies are expected to exist in regions where dust accumulates, they are bound to contribute to the observed continua underlying the Unidentified Infrared Bands and the 21-mum band of planetary nebulae as well as to the diffuse galactic emission surveyed by the Planck astronomical satellite and other means. The purpose of this work is to determine, for carbon-rich molecules, the intensity of such continua and their extent into the millimetric range, and to evaluate their detectability in this range. The rules governing the spectral distributions of phonons are derived and shown to differ from those which obtain in the solid state. Their application allow th...

  9. 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 ...

  10. Absorption spectra and photovoltaic characterization of chlorophyllins as sensitizers for dye-sensitized solar cells

    Calogero, Giuseppe; Citro, Ilaria; Crupi, Cristina; Di Marco, Gaetano

    2014-11-01

    Dye-sensitized solar cells (DSSCs) based on Chlorine-e6 (Chl-e6), a Chlorophyll a derivative, and Chl-e6 containing Cu, have been investigated by carrying out incident photon to current efficiency (IPCE) and current-voltage (I-V) measurements. The effect of the metallic ion and the influence of the solvent polarity on the dye aggregation and their absorption bands have been analysed by performing electronic absorption measurements. The dependence of the photoelectrochemical parameters of these DSSCs on the electrolyte by the addition of pyrimidine and/or pyrrole has been discussed in details. For the first time I-V curves for a DSSC based on copper Chl-e6 dye have been shown and compared with Zn based chlorophyllin. Furthermore, the performance of a Cu-Chl-e6 based DSSC has been deeply improved by a progressive optimization of the TiO2 multilayer photoanode overcoming the best data reported in literature so far for this dye. It's worth to emphasize that, the analysis reported in this paper supplies very useful information which paves the way to further detailed studies turned to the employment of natural pigments as sensitizers for solar cells.

  11. Comparative theoretical study of the UV/Vis absorption spectra of styrylpyridine compounds using TD-DFT calculations.

    Castro, Maria Eugenia; Percino, M Judith; Chapela, Victor M; Soriano-Moro, Guillermo; Ceron, Margarita; Melendez, Francisco J

    2013-05-01

    This study examined absorption properties of 2-styrylpyridine, trans-2-(m-cyanostyryl)pyridine, trans-2-[3-methyl-(m-cyanostyryl)]pyridine, and trans-4-(m-cyanostyryl)pyridine compounds based on theoretical UV/Vis spectra, with comparisons between time-dependent density functional theory (TD-DFT) using B3LYP, PBE0, and LC-ωPBE functionals. Basis sets 6-31G(d), 6-31G(d,p), 6-31+G(d,p), and 6-311+G(d,p) were tested to compare molecular orbital energy values, gap energies, and maxima absorption wavelengths. UV/Vis spectra were calculated from fully optimized geometry in B3LYP/6-311+G(d,p) in gas phase and using the IEFPCM model. B3LYP/6-311+G(d,p) provided the most stable form, a planar structure with parameters close to 2-styrylpyridine X-ray data. Isomeric structures were evaluated by full geometry optimization using the same theory level. Similar energetic values were found: ~4.5 kJ mol(-1) for 2-styrylpyridine and ~1 kJ mol(-1) for derivative compound isomers. The 2-styrylpyridine isomeric structure differed at the pyridine group N-atom position; structures considered for the other compounds had the cyano group attached to the phenyl ring m-position equivalent. The energy difference was almost negligible between m-cyano-substituted molecules, but high energy barriers existed for cyano-substituted phenyl ring torsion. TD-DFT appeared to be robust and accurate approach. The B3LYP functional with the 6-31G(d) basis set produced the most reliable λmax values, with mean errors of 0.5 and 12 nm respect to experimental values, in gas and solution, respectively. The present data describes effects on the λmax changes in the UV/Vis absorption spectra of the electron acceptor cyano substituent on the phenyl ring, the electron donor methyl substituent, and the N-atom position on the electron acceptor pyridine ring, causing slight changes respect to the 2-styrylpyridine title compound.

  12. 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...

  13. Electronic absorption spectra of protonated pyrene and coronene in neon matrixes.

    Garkusha, Iryna; Fulara, Jan; Sarre, Peter J; Maier, John P

    2011-10-13

    Protonated pyrene and coronene have been isolated in 6 K neon matrixes. The cations were produced in the reaction of the parent aromatics with protonated ethanol in a hot-cathode discharge source, mass selected, and co-deposited with neon. Three electronic transitions of the most stable isomer of protonated pyrene and four of protonated coronene were recorded. The strongest, S(1) ← S(0) transitions, are in the visible region, with onset at 487.5 nm for protonated pyrene and 695.6 nm for protonated coronene. The corresponding neutrals were also observed. The absorptions were assigned on the basis of ab initio coupled-cluster and time-dependent density functional theory calculations. The astrophysical relevance of protonated polycyclic aromatic hydrocarbons is discussed.

  14. Theoretical characterization of X-ray absorption, emission, and photoelectron spectra of nitrogen doped along graphene edges.

    Wang, Xianlong; Hou, Zhufeng; Ikeda, Takashi; Oshima, Masaharu; Kakimoto, Masa-aki; Terakura, Kiyoyuki

    2013-01-24

    K-edge X-ray absorption (XAS), emission (XES), and photoelectron (XPS) spectra of nitrogen doped along graphene edges are systematically investigated by using first-principles methods. In this study we considered pyridinium-like, pyridine-like, cyanide-like, and amine-like nitrogens at armchair and zigzag edges and pyrrole-like nitrogen at armchair edge as well as graphite-like nitrogen at graphene interior site. Our results indicate that nitrogen configuration and its location (armchair or zigzag edge) in nitrogen-doped graphene can be identified via the spectral analysis. Furthermore, some controversial spectral features observed in experiment for N-doped graphene-like materials are unambiguously assigned. The present analysis gives an explanation to the reason why the peak assignment is usually made differently between XPS and XAS.

  15. 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...

  16. Time resolved spectra in the infrared absorption and emission from shock heated hydrocarbons. [in interstellar medium

    Bauer, S. H.; Borchardt, D. B.

    1990-01-01

    The wavelength range of a previously constructed multichannel fast recording spectrometer was extended to the mid-infrared. With the initial configuration, light intensities were recorded simultaneously with a silicon-diode array simultaneously at 20 adjacent wavelengths, each with a 20-micron time resolution. For studies in the infrared, the silicon diodes were replaced by a 20-element PbSe array of similar dimensions, cooled by a three-stage thermoelectric device. It is proposed that infrared emissions could be due to shock-heated low molecular-weight hydrocarbons. The full Swan band system appeared in time-integrated emission spectra from shock-heated C2H2; no soot was generated. At low resolution, the profiles on the high-frequency side of the black body maximum show no distinctive features. These could be fitted to Planck curves, with temperatures that declined with time from an initial high that was intermediate between T5 (no conversion) and T5(eq).

  17. Optical absorption spectra of the uranium (4+) ion in the thorium germanate matrix

    Gajek, Z; Antic-Fidancev, E

    1997-01-01

    Visible and infrared absorption measurements on the U sup 4 sup + ion in tetragonal zircon-type matrix beta-ThGeO sub 4 are reported and analysed in terms of the standard parametrization scheme. The observed 17 main peaks and a number of less intense lines have been assigned and fitted to most of the 32 allowed electric dipole transitions with the root mean square error equal to 65 cm sup - sup 1. The free-ion parameters obtained for the model Hamiltonian, zeta 5f = 1809 cm sup - sup 1 , F sup 2 =43 065 cm sup - sup 1 , F sup 4 =38 977 cm sup - sup 1 and F sup 6 =24 391 cm sup - sup 1 , as well as the corresponding crystal-field parameters, B sub 0 sup 2 =-1790 cm sup - sup 1 , B sub 0 sup 4 =1200 cm sup - sup 1 , B sub 4 sup 4 =3260 cm sup - sup 1 , B sub 0 sup 6 =-3170 cm sup - sup 1 and B sub 4 sup 6 =990 cm sup - sup 1 , agree fairly well with the initial theoretical estimations. The results are discussed in relation to the previous spectroscopic study on the scheelite-type matrix UGeO sub 4. (author)

  18. Quasar broad absorption line variability measurements using reconstructions of un-absorbed spectra

    Wildy, Conor; Allen, James T

    2013-01-01

    We present a two-epoch SDSS and Gemini/GMOS+WHT/ISIS variability study of 50 broad absorption line quasars of redshift range 1.9 < z < 4.2, containing 38 Si IV and 59 C IV BALs and spanning rest-frame time intervals of approximately 10 months to 3.7 years. We find that 35/50 quasars exhibit one or more variable BALs, with 58% of Si IV and 46% of C IV BALs showing variability across the entire sample. On average, Si IV BALs show larger fractional change in BAL pseudo equivalent width than C IV BALs, as referenced to an unabsorbed continuum+emission-line spectrum constructed using non-negative matrix factorisation. No correlation is found between BAL variability and quasar luminosity, suggesting that ionizing continuum changes do not play a significant role in BAL variability (assuming the gas is in photoionization equilibrium with the ionizing continuum). A subset of 14 quasars have one variable BAL from each of Si IV and C IV with significant overlap in velocity space and for which variations are in the...

  19. Collisional Processing of Comet and Asteroid Surfaces: Velocity Effects on Absorption Spectra

    Lederer, S. M.; Jensen, E. A.; Wooden, D. H.; Lindsay, S. S.; Smith, D. C.; Nakamura-Messenger, K.; Keller, L. P.; Cintala, M. J.; Zolensky, M. E.

    2012-01-01

    A new paradigm has emerged where 3.9 Gyr ago, a violent reshuffling reshaped the placement of small bodies in the solar system (the Nice model). Surface properties of these objects may have been affected by collisions caused by this event, and by collisions with other small bodies since their emplacement. These impacts affect the spectrographic observations of these bodies today. Shock effects (e.g., planar dislocations) manifest in minerals allowing astronomers to better understand geophysical impact processing that has occurred on small bodies. At the Experimental Impact Laboratory at NASA Johnson Space Center, we have impacted forsterite and enstatite across a range of velocities. We find that the amount of spectral variation, absorption wavelength, and full width half maximum of the absorbance peaks vary non-linearly with the velocity of the impact. We also find that the spectral variation increases with decreasing crystal size (single solid rock versus granular). Future analyses include quantification of the spectral changes with different impactor densities, temperature, and additional impact velocities. Results on diopside, fayalite, and magnesite can be found in Lederer et al., this meeting.

  20. Pair Production Absorption Troughs in $\\gamma$-Ray Burst Spectra A Potential Distance Discriminator

    Baring, M G; Baring, Matthew G.; Harding, Alice K.

    1997-01-01

    Relativistic bulk motion with large Lorentz factors has recently been inferred for gamma-ray bursts regardless of whether they are of galactic or cosmological origin. This conclusion results from calculations of internal pair production transparency in bursts that usually assume an infinite power-law source spectrum for simplicity, an approximation that is quite adequate for some bursts detected by EGRET. However, for a given bulk Lorentz factor sub-MeV photons in such calculations. Hence it is essential to accurately address the spectral curvature in bursts seen by BATSE. In this paper we present the major properties induced in photon-photon opacity considerations by such spectral curvature. The observed spectral breaks around 1 MeV turn out to be irrelevant to opacity in cosmological bursts, but are crucial to estimates of source transparency in the 1 GeV -- 1 TeV range for sources located in the galactic halo. We find that broad absorption troughs can arise at these energies for suitable bulk motion parame...

  1. Soft-excess in ULX spectra: disc emission or wind absorption?

    Gonçalves, A C

    2006-01-01

    We assess the claim that Ultra-luminous X-ray sources (ULXs) host intermediate-mass black holes (BH) by comparing the cool disc-blackbody model with a range of other models, namelly a more complex physical model based on a power-law component slightly modified at various energies by smeared emission/absorption lines from highly-ionized gas. Our main conclusion is that the presence of a soft excess, or a soft deficit, depends entirely on the energy range to which we choose to fit the ``true'' power-law continuum; hence, we argue that those components should not be taken as evidence for accretion disc emission, nor used to infer BH masses. We speculate that bright ULXs could be in a spectral state similar to (or an extension of) the steep-power-law state of Galactic BH candidates, in which the disc is completely comptonized and not directly detectable, and the power-law emission may be modified by the surrounding, fast-moving, ionized gas.

  2. Spectroscopic and DFT study of solvent effects on the electronic absorption spectra of sulfamethoxazole in neat and binary solvent mixtures.

    Almandoz, M C; Sancho, M I; Blanco, S E

    2014-01-24

    The solvatochromic behavior of sulfamethoxazole (SMX) was investigated using UV-vis spectroscopy and DFT methods in neat and binary solvent mixtures. The spectral shifts of this solute were correlated with the Kamlet and Taft parameters (α, β and π(*)). Multiple lineal regression analysis indicates that both specific hydrogen-bond interaction and non specific dipolar interaction play an important role in the position of the absorption maxima in neat solvents. The simulated absorption spectra using TD-DFT methods were in good agreement with the experimental ones. Binary mixtures consist of cyclohexane (Cy)-ethanol (EtOH), acetonitrile (ACN)-dimethylsulfoxide (DMSO), ACN-dimethylformamide (DMF), and aqueous mixtures containing as co-solvents DMSO, ACN, EtOH and MeOH. Index of preferential solvation was calculated as a function of solvent composition and non-ideal characteristics are observed in all binary mixtures. In ACN-DMSO and ACN-DMF mixtures, the results show that the solvents with higher polarity and hydrogen bond donor ability interact preferentially with the solute. In binary mixtures containing water, the SMX molecules are solvated by the organic co-solvent (DMSO or EtOH) over the whole composition range. Synergistic effect is observed in the case of ACN-H2O and MeOH-H2O, indicating that at certain concentrations solvents interact to form association complexes, which should be more polar than the individual solvents of the mixture.

  3. Excited-state absorption spectra of V2+ in KMgF3 and MgF2

    Payne, Stephen A.; Chase, L. L.; Wilke, Gary D.

    1988-01-01

    We have measured the excited-state absorption spectra of V2+ in KMgF3 and MgF2. The observed absorption bands can be identified as being due to the 4T2--> 4T1a and 4T1b transitions. The position and shape of the 4T2--> 4T1b transition are determined primarily by the displacement in the a1g mode while the coupling of the orbital triplet states to eg distortions is found to have a substantial influence on the nature of the 4T2--> 4T1a transition. In fact, this transition is observed as a broad band rather than as a sharp line, as is predicted solely on the basis of the a1g coordinate. The 4T2--> 4T1a transition is shifted up in energy relative to its predicted position and significantly overlaps the emission spectrum, thereby providing an explanation for the poor lasing efficiency reported for V2+ lasers.

  4. Radio spectra and polarisation properties of a bright sample of Radio-Loud Broad Absorption Line Quasars

    Bruni, G; Salerno, E; Montenegro-Montes, F M; Carballo, R; Benn, C R; González-Serrano, J I; Holt, J; Jiménez-Luján, F

    2012-01-01

    The origin of broad-absorption-line quasars (BAL QSOs) is still an open issue. Accounting for ~20% of the QSO population, these objects present broad absorption lines in their optical spectra generated from outflows with velocities up to 0.2c. In this work we present the results of a multi-frequency study of a well-defined radio-loud BAL QSO sample, and a comparison sample of radio-loud non-BAL QSOs, both selected from the Sloan Digital Sky Survey (SDSS). We aim to test which of the currently-popular models for the BAL phenomenon - `orientation' or 'evolutionary' - best accounts for the radio properties of BAL quasars. Observations from 1.4 to 43 GHz have been obtained with the VLA and Effelsberg telescopes, and data from 74 to 408 MHz have been compiled from the literature. The fractions of candidate GHz-peaked sources are similar in the two samples (36\\pm12% vs 23\\pm8%), suggesting that BAL QSOs are not generally younger than non-BAL QSOs. BAL and non-BAL QSOs show a large range of spectral indices, consist...

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

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

    1996-07-20

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

  6. Ultrafast Time-Resolved Emission and Absorption Spectra of meso-Pyridyl Porphyrins upon Soret Band Excitation Studied by Fluorescence Up-Conversion and Transient Absorption Spectroscopy.

    Venkatesh, Yeduru; Venkatesan, M; Ramakrishna, B; Bangal, Prakriti Ranjan

    2016-09-08

    A comprehensive study of ultrafast molecular relaxation processes of isomeric meso-(pyridyl) porphyrins (TpyPs) has been carried out by using femtosecond time-resolved emission and absorption spectroscopic techniques upon pumping at 400 nm, Soret band (B band or S2), in 4:1 dichloromethane (DCM) and tetrahydrofuran (THF) solvent mixture. By combined studies of fluorescence up-conversion, time-correlated single photon counting, and transient absorption spectroscopic techniques, a complete model with different microscopic rate constants associated with elementary processes involved in electronic manifolds has been reported. Besides, a distinct coherent nuclear wave packet motion in Qy state is observed at low-frequency mode, ca. 26 cm(-1) region. Fluorescence up-conversion studies constitute ultrafast time-resolved emission spectra (TRES) over the whole emission range (430-710 nm) starting from S2 state to Qx state via Qy state. Careful analysis of time profiles of up-converted signals at different emission wavelengths helps to reveal detail molecular dynamics. The observed lifetimes are as indicated: A very fast decay component with 80 ± 20 fs observed at ∼435 nm is assigned to the lifetime of S2 (B) state, whereas being a rise component in the region of between 550 and 710 nm emission wavelength pertaining to Qy and Qx states, it is attributed to very fast internal conversion (IC) occurring from B → Qy and B → Qx as well. Two distinct components of Qy emission decay with ∼200-300 fs and ∼1-1.5 ps time constants are due to intramolecular vibrational redistribution (IVR) induced by solute-solvent inelastic collisions and vibrational redistribution induced by solute-solvent elastic collision, respectively. The weighted average of these two decay components is assigned as the characteristic lifetime of Qy, and it ranges between 0.3 and 0.5 ps. An additional ∼20 ± 2 ps rise component is observed in Qx emission, and it is assigned to the formation time of

  7. Application of support vector machine method for the analysis of absorption spectra of exhaled air of patients with broncho-pulmonary diseases

    Bukreeva, Ekaterina B.; Bulanova, Anna A.; Kistenev, Yury V.; Kuzmin, Dmitry A.; Tuzikov, Sergei A.; Yumov, Evgeny L.

    2014-11-01

    The results of the joint use of laser photoacoustic spectroscopy and chemometrics methods in gas analysis of exhaled air of patients with respiratory diseases (chronic obstructive pulmonary disease, pneumonia and lung cancer) are presented. The absorption spectra of exhaled breath of all volunteers were measured, the classification methods of the scans of the absorption spectra were applied, the sensitivity/specificity of the classification results were determined. It were obtained a result of nosological in pairs classification for all investigated volunteers, indices of sensitivity and specificity.

  8. Comparison between X-ray photoelectron and X-ray absorption spectra of an environmental aerosol sample measured by synchrotron radiation

    Kawai, J.; Yamamoto, T. [Department of Materials Science and Engineering, Kyoto University, Sakyo-ku, Kyoto (Japan); Tohno, S. [Department of Socio-Environmental Energy Science, Graduate School of Energy Science, Kyoto University, Uji, Kyoto (Japan); Kitajima, Y. [Photon Factory, Institute of Materials Structure Science, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba (Japan)

    1999-01-04

    Sulfur X-ray photoelectron spectra (XPS) and X-ray absorption spectra (XAS) of an aerosol sample collected by an Andersen sampler were measured using a synchrotron beam line. While the XPS was more surface sensitive than XAS, the detection limit of XAS was better than that of XPS. It was concluded that the XAS was more suitable for the chemical state analysis of sulfur in aerosol samples than XPS. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

  9. A Census of Intrinsic Narrow Absorption Lines in the Spectra of Quasars at z = 2-4

    Misawa, Toru; Charlton, Jane C.; Eracleous, Michael; Ganguly, Rajib; Tytler, David; Kirkman, David; Suzuki, Nao; Lubin, Dan

    2007-07-01

    We use Keck HIRES spectra of 37 optically bright quasars at z=2-4 to study narrow absorption lines that are intrinsic to the quasars (intrinsic NALs, produced in gas that is physically associated with the quasar central engine). We identify 150 NAL systems, which contain 124 C IV, 12 N V, and 50 Si IV doublets, of which 18 are associated systems (within 5000 km s-1 of the quasar redshift). We use partial coverage analysis to separate intrinsic NALs from NALs produced in cosmologically intervening structures. We find 39 candidate intrinsic systems (28 reliable determinations and 11 that are possibly intrinsic). We estimate that 10%-17% of C IV systems at blueshifts of 5000-70,000 km s-1 relative to quasars are intrinsic. At least 32% of quasars contain one or more intrinsic C IV NALs. Considering N V and Si IV doublets showing partial coverage as well, at least 50% of quasars host intrinsic NALs. This result constrains the solid angle subtended by the absorbers to the background source(s). We identify two families of intrinsic NAL systems, those with strong N V absorption and those with negligible absorption in N V but with partial coverage in the C IV doublet. We discuss the idea that these two families represent different regions or conditions in accretion disk winds. Of the 26 intrinsic C IV NAL systems, 13 have detectable low-ionization absorption lines at similar velocities, suggesting that these are two-phase structures in the wind rather than absorbers in the host galaxy. We also compare possible models for quasar outflows, including radiatively accelerated disk-driven winds, magnetocentrifugally accelerated winds, and pressure-driven winds, and we discuss ways of distinguishing between these models observationally. The data presented here were obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California, and the National Aeronautics and Space Administration

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

    Bainbridge, Matthew B.; Webb, John K.

    2017-01-01

    A new and automated method is presented for the analysis of high-resolution absorption spectra. Three established numerical methods are unified into one `artificial intelligence' process: a genetic algorithm (Genetic Voigt Profile FIT, gvpfit); non-linear least-squares with parameter constraints (vpfit); and Bayesian model averaging (BMA). 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 Δα/α. Interactive analyses are both time consuming and complex and automation makes obtaining a large sample feasible. In contrast to previous methodologies, we use BMA to derive results using a large set of models and show that this procedure is more robust than a human picking a single preferred model since BMA avoids the systematic uncertainties associated with model choice. Numerical simulations provide stringent tests of the whole process and we show using both real and simulated spectra that the unified automated fitting procedure out-performs a human interactive analysis. The method should be invaluable in the context of future instrumentation like ESPRESSO on the VLT and indeed future ELTs. We apply the method to the zabs = 1.8389 absorber towards the zem = 2.145 quasar J110325-264515. The derived constraint of Δα/α = 3.3 ± 2.9 × 10-6 is consistent with no variation and also consistent with the tentative spatial variation reported in Webb et al. and King et al.

  11. Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures.

    Cerezo, Javier; Zúñiga, José; Requena, Alberto; Ávila Ferrer, Francisco J; Santoro, Fabrizio

    2013-11-12

    When large structural displacements take place between the ground state (GS) and excited state (ES) minima of polyatomic molecules, the choice of a proper set of coordinates can be crucial for a reliable simulation of the vibrationally resolved absorption spectrum. In this work, we study two carotenoids that undergo structural displacements from GS to ES minima of different magnitude, from small displacements for violaxanthin to rather large ones for β-carotene isomers. Their finite-temperature (77 and 300 K) spectra are simulated at the harmonic level, including Duschinsky effect, by time-dependent (TD) and time-independent (TI) approaches, using (TD)DFT computed potential energy surfaces (PES). We adopted two approaches to construct the harmonic PES, the Adiabatic (AH) and Vertical Hessian (VH) models and, for AH, two reference coordinate frames: Cartesian and valence internal coordinates. Our results show that when large displacements take place, Cartesian coordinates dramatically fail to describe curvilinear displacements and to account for the Duschinsky matrix, preventing a realistic simulation of the spectra within the AH model, where the GS and ES PESs are quadratically expanded around their own equilibrium geometry. In contrast, internal coordinates largely amend such deficiencies and deliver reasonable spectral widths. As expected, both coordinate frames give similar results when small displacements occur. The good agreement between VH and experimental line shapes indicates that VH model, in which GS and ES normal modes are both evaluated at the GS equilibrium geometry, is a good alternative to deal with systems exhibiting large displacements. The use of this model can be, however, problematic when imaginary frequencies arise. The extent of the nonorthogonality of the Dushinsky matrix in internal coordinates and its correlation with the magnitude of the displacement of the GS and ES geometries is analyzed in detail.

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

    Bainbridge, Matthew B.; Webb, John K.

    2017-01-01

    A new and automated method is presented for the analysis of high-resolution absorption spectra. Three established numerical methods are unified into one "artificial intelligence" process: a genetic algorithm (GVPFIT); non-linear least-squares with parameter constraints (VPFIT); and Bayesian Model Averaging (BMA). 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 Δα/α. Interactive analyses are both time consuming and complex and automation makes obtaining a large sample feasible. In contrast to previous methodologies, we use BMA to derive results using a large set of models and show that this procedure is more robust than a human picking a single preferred model since BMA avoids the systematic uncertainties associated with model choice. Numerical simulations provide stringent tests of the whole process and we show using both real and simulated spectra that the unified automated fitting procedure out-performs a human interactive analysis. The method should be invaluable in the context of future instrumentation like ESPRESSO on the VLT and indeed future ELTs. We apply the method to the zabs = 1.8389 absorber towards the zem = 2.145 quasar J110325-264515. The derived constraint of Δα/α = 3.3 ± 2.9 × 10-6 is consistent with no variation and also consistent with the tentative spatial variation reported in Webb et al. (2011) and King et al. (2012).

  13. Nitrogen K-edge X-ray absorption near edge structure (XANES) spectra of purine-containing nucleotides in aqueous solution.

    Shimada, Hiroyuki; Fukao, Taishi; Minami, Hirotake; Ukai, Masatoshi; Fujii, Kentaro; Yokoya, Akinari; Fukuda, Yoshihiro; Saitoh, Yuji

    2014-08-07

    The N K-edge X-ray absorption near edge structure (XANES) spectra of the purine-containing nucleotide, guanosine 5'-monophosphate (GMP), in aqueous solution are measured under various pH conditions. The spectra show characteristic peaks, which originate from resonant excitations of N 1s electrons to π* orbitals inside the guanine moiety of GMP. The relative intensities of these peaks depend on the pH values of the solution. The pH dependence is explained by the core-level shift of N atoms at specific sites caused by protonation and deprotonation. The experimental spectra are compared with theoretical spectra calculated by using density functional theory for GMP and the other purine-containing nucleotides, adenosine 5'-monophosphate, and adenosine 5'-triphosphate. The N K-edge XANES spectra for all of these nucleotides are classified by the numbers of N atoms with particular chemical bonding characteristics in the purine moiety.

  14. Signs of the Biological Effect of ~2 μm Low-Intensity Laser Radiation in Raman and Absorption Spectra of Blood

    Batay, L. E.; Khodasevich, I. A.; Khodasevich, M. A.; Gorbunova, N. B.; Manina, E. Yu.

    2016-09-01

    Local exposure of experimental animals to low-intensity emission from a thulium laser (λ = 1.96 μm) leads to changes in the Raman and IR absorption spectra of blood. This indicates development of systemic effects caused by direct excitation of water molecules by radiation with wavelength ~2 μm, in particular modifi cation of the hemoglobin molecule.

  15. Anharmonic Franck-Condon simulation of the absorption and fluorescence spectra for the low-lying S1 and S2 excited states of pyridine.

    Wang, Huan; Zhu, Chaoyuan; Yu, Jian-Guo; Lin, Sheng Hsien

    2009-12-31

    Anharmonic effects of the absorption and fluorescence spectra of pyridine molecule are studied and analyzed for the two-low lying singlet excited states S(1)((1)B(1)) and S(2)((1)B(2)). The complete active space self-consistent field (CASSCF) method is utilized to compute equilibrium geometries and all 27 vibrational normal-mode frequencies for the ground state and the two excited states. The present calculations show that the frequency differences between the ground and two excited states are small for the ten totally symmetric vibrational modes so that the displaced oscillator approximation can be used for spectrum simulations. The Franck-Condon factors within harmonic approximation basically grasp the main features of molecular spectra, but simulated 0-0 transition energy position and spectrum band shapes are not satisfactorily good for S(1)((1)B(1)) absorption and fluorescence spectra in comparison with experiment observation. As the first-order anharmonic correction added to Franck-Condon factors, both spectrum positions and band shapes can be simultaneously improved for both absorption and fluorescence spectra. It is concluded that the present anharmonic correction produces a significant dynamic shifts for spectrum positions and improves spectrum band shapes as well. The detailed structures of absorption spectrum of S(2)((1)B(2)) state observed from experiment can be also reproduced with anharmonic Franck-Condon simulation, and these were not shown in the harmonic Franck-Condon simulation with either distorted or Duschinsky effects in the literature.

  16. Franck-Condon factors perturbed by damped harmonic oscillators: Solvent enhanced X 1Ag ↔ A1B1u absorption and fluorescence spectra of perylene

    Wang, Chen-Wen; Yang, Ling; Zhu, Chaoyuan; Yu, Jian-Guo; Lin, Sheng-Hsien

    2014-08-01

    Damped harmonic oscillators are utilized to calculate Franck-Condon factors within displaced harmonic oscillator approximation. This is practically done by scaling unperturbed Hessian matrix that represents local modes of force constants for molecule in gaseous phase, and then by diagonalizing perturbed Hessian matrix it results in direct modification of Huang-Rhys factors which represent normal modes of solute molecule perturbed by solvent environment. Scaling parameters are empirically introduced for simulating absorption and fluorescence spectra of an isolated solute molecule in solution. The present method is especially useful for simulating vibronic spectra of polycyclic aromatic hydrocarbon molecules in which hydrogen atom vibrations in solution can be scaled equally, namely the same scaling factor being applied to all hydrogen atoms in polycyclic aromatic hydrocarbons. The present method is demonstrated in simulating solvent enhanced X 1Ag ↔ A1B1u absorption and fluorescence spectra of perylene (medium-sized polycyclic aromatic hydrocarbon) in benzene solution. It is found that one of six active normal modes v10 is actually responsible to the solvent enhancement of spectra observed in experiment. Simulations from all functionals (TD) B3LYP, (TD) B3LYP35, (TD) B3LYP50, and (TD) B3LYP100 draw the same conclusion. Hence, the present method is able to adequately reproduce experimental absorption and fluorescence spectra in both gas and solution phases.

  17. Absorption Spectra and Ionic Conductivity of RbxCs1-xAg4I5 Superionic Conductors Thin Films

    CAO Yang; SUN Jia-Lin; ZHANG Guo-Sheng; GUO Ji-Hua; WANG Zheng-Ping

    2005-01-01

    @@ A series of RbxCs1-xAg4I5 (x = 0-1) thin films were grown by vacuum evaporation on NaCl crystal substratesat 350K. The absorption spectra of these films were measured at 80 K in the wavelength range from 240nm to 400nm. It is shown that superionic conductor thin films of quaternary compound Rb0.5Cs0.5Ag4I5 and ternarycompound RbAg4I5 can be obtained at x = 0.5-0.6 and x = 0.7-1, respectively. At x = 0.65, the combinedcompound film of the mixture of 30mol% RbAg4I5 and 70mol% Rb0.5Cs0.5Ag4I5 is presented. Then, based on the spectral positions of the A1 and A2 peaks, we determined that the Rb0.5Cs0.5Ag4I5 exciton coupling energy Rex is 0.21 eV, the forbidden zone width Eg is 3.82eV and the exciton radius aex is 0.70nm. Furthermore, the ionic conductivities of superionic conductor thin films of RbAg4I5 and Rb0.5Cso.5Ag4I5 and their mixture film are investigated, respectively, in the temperature range 303 K-393 K.

  18. [Investigation of determining strontium in M. nitida Benth. var. hirsutissima. Z. Wei. by flame atomic absorption spectra].

    Zhang, Ling; Rao, Zhi-Jun; Guan, Yuan-Yuan; Zhang, Hai-Ming

    2010-12-01

    The present paper is aimed to establish the method of determining the strontium in M. nitida Benth. var. hirsutissima. Z. Wei. by means of air-acetylene flame atomic absorption spectra, and also provide reference for the determination of the strontium in other traditional Chinese medicine. M. Nitida Benthvarhirsutissima Z. Wei. was taken as the object. The authors used nitric-perchloric acid as digestion solution to digest samples by microwave which was controlled by pressure, and used EDTA-2Na as the releasing agent to add in the samples for determining the strontium in M. nitida Benth. var. hirsutissima. Z. Wei. by FAAS. The results showed that the samples were entirely digested by microwave. The working curve was Y = 0.036 5x -0.001 1, r = 0.999 4, the range was 0-1.6 microg x mL(-1), the average recovery rate was 101.5% with RSD 2.04%, and the method detection limit was 0.008 2 microg x mL(-1) (n = 21). It is concluded that this method is simple and accurate. It has high sensitivity and can be effectively used for determining the strontium in this traditional Chinese medicine.

  19. Influence of temperature on water and aqueous glucose absorption spectra in the near- and mid-infrared regions at physiologically relevant temperatures

    Jensen, P.S.; Bak, J.; Andersson-Engels, S.

    2003-01-01

    Near- and mid-infrared absorption spectra of pure water and aqueous 1.0 g/dL glucose solutions in the wavenumber range 8000-950 cm(-1) were measured in the temperature range 30-42 C in steps of 2 degreesC. Measurements were carried out with an FT-IR spectrometer and a variable pathlength....... On the basis of these spectra, prospects for and limitations on data analysis for infrared diagnostic methods are discussed. As an example, the absorptive properties of glucose were studied in the same temperature range in order to determine the effect of temperature on the spectral shape of glucose....... The change in water absorption associated with the addition of glucose has also been studied. An estimate of these effects is given and is related to the expected level of infrared signals from glucose in humans....

  20. Onset of the Electronic Absorption Spectra of Isolated and π-Stacked Oligomers of 5,6-Dihydroxyindole: An Ab Initio Study of the Building Blocks of Eumelanin.

    Tuna, Deniz; Udvarhelyi, Anikó; Sobolewski, Andrzej L; Domcke, Wolfgang; Domratcheva, Tatiana

    2016-04-14

    Eumelanin is a naturally occurring skin pigment which is responsible for developing a suntan. The complex structure of eumelanin consists of π-stacked oligomers of various indole derivatives, such as the monomeric building block 5,6-dihydroxyindole (DHI). In this work, we present an ab initio wave-function study of the absorption behavior of DHI oligomers and of doubly and triply π-stacked species of these oligomers. We have simulated the onset of the electronic absorption spectra by employing the MP2 and the linear-response CC2 methods. Our results demonstrate the effect of an increasing degree of oligomerization of DHI and of an increasing degree of π-stacking of DHI oligomers on the onset of the absorption spectra and on the degree of red-shift toward the visible region of the spectrum. We find that π-stacking of DHI and its oligomers substantially red-shifts the onset of the absorption spectra. Our results also suggest that the optical properties of biological eumelanin cannot be simulated by considering the DHI building blocks alone, but instead the building blocks indole-semiquinone and indole-quinone have to be considered as well. This study contributes to advancing the understanding of the complex photophysics of the eumelanin biopolymer.

  1. Stratospheric HNO3 quantification from line-by-line nonlinear least-squares analysis of high-resolution balloon-borne solar absorption spectra in the 870/cm region

    Goldman, A.; Gillis, J. R.; Murcray, F. J.; Murcray, D. G.; Rinsland, C. P.

    1984-01-01

    Line parameters for the nu(5) and 2nu(9) bands and associated hot bands of HNO3 have been calculated and compared with laboratory spectra, and the results are presented. Spectral intervals near 870/cm for which best agreement was obtained are used to quantitatively analyze HNO3 absorption features in 0.02/cm resolution stratospheric solar absorption spectra.

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

    Mondal, Padmabati; Domcke, Wolfgang

    2014-05-14

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

  3. HST/COS Spectra of DF Tau and V4046 SGR: First Detection of Molecular Hydrogen Absorption Against the Ly$\\alpha$ Emission Line

    Yang, Hao; France, Kevin

    2011-01-01

    We report the first detection of molecular hydrogen (H$_{2}$) absorption in the Lyman-$\\alpha$ emission line profiles of two classical T Tauri stars (CTTSs), DF Tau and V4046 Sgr, observed by \\emph{HST}/COS. This absorption is the energy source for many of the Lyman-band H$_{2}$ fluorescent lines commonly seen in the far-ultraviolet spectra of CTTSs. We find that the absorbed energy in the H$_{2}$ pumping transitions from a portion of the Lyman-$\\alpha$ line significantly differ from the amount of energy in the resulting fluorescent emission. By assuming additional absorption in the H I Lyman-$\\alpha$ profile along our light of sight, we can correct the H$_{2}$ absorption/emission ratios so that they are close to unity. The required H I absorption for DF Tau is at a velocity close to the radial velocity of the star, consistent with H I absorption in the edge-on disk and interstellar medium. For V4046 Sgr, a nearly face-on system, the required absorption is between +100 km/s and +290 km/s, most likely resultin...

  4. UV-VIS absorption spectra of molten AgCl and AgBr and of their mixtures with group I and II halide salts

    Greening, Giorgio G.W. [Technische Universitaet Darmstadt (Germany). Eduard-Zintl-Institut fuer Anorganische und Physikalische Chemie

    2015-07-01

    The UV-VIS absorption spectra of (Ag{sub 1-X}[Li-Cs, Ba]{sub X})Cl and of (Ag{sub 1-X}[Na, K, Cs]{sub X})Br at 823 K at the concentrations X=0.0, 0.1, 0.2 have been measured. The findings show that on adding the respective halides to molten silver chloride and silver bromide, shifts of the fundamental absorption edge to shorter wavelengths result. A correlation between the observed shifts and the expansion of the silver sub-lattice is found, which is valid for both silver halide systems studied in this work.

  5. Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach.

    Pagliai, Marco; Mancini, Giordano; Carnimeo, Ivan; De Mitri, Nicola; Barone, Vincenzo

    2017-03-05

    The electronic absorption spectra of pyridine and nicotine in aqueous solution have been computed using a multistep approach. The computational protocol consists in studying the solute solvation with accurate molecular dynamics simulations, characterizing the hydrogen bond interactions, and calculating electronic transitions for a series of configurations extracted from the molecular dynamics trajectories with a polarizable QM/MM scheme based on the fluctuating charge model. Molecular dynamics simulations and electronic transition calculations have been performed on both pyridine and nicotine. Furthermore, the contributions of solute vibrational effect on electronic absorption spectra have been taken into account in the so called vertical gradient approximation. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

  6. Difference in effect of temperature on absorption and Raman spectra between all-trans-β-carotene and all-trans-retinol

    Qu Guan-Nan; Li Zuo-Wei; Gao Shu-Qin; Li Shuo; Sun Cheng-Lin; Liu Tian-Yuan; Wu Yong-Ling; Sun Shang; Shan Xiao-Ning; Men Zhi-Wei; Chen Wei

    2012-01-01

    Temperature dependencies (81 ℃-18 ℃) of visible absorption and Raman spectra of all-trans-β-carotene and all-trans-retinol extremely diluted in dimethyl sulfoxide are investigated in order to clarify temperature effects on different polyenes.Their absorption spectra are identified to be redshifted with temperature decreasing.Moreover,all-trans-β-carotene is more sensitive to temperature due to the presence of a longer length of conjugated system.The characteristic energy responsible for the conformational changes in all-trans-β-carotene is smaller than that in all-trans-retinol.Both of the Raman scattering cross sections increase with temperature decreasing.The results are explained with electron-phonon coupling theory and coherent weakly damped electron-lattice vibrations model.

  7. Influence of Gamma-Ray Irradiation on Absorption and Fluorescent Spectra of Nd:YAG and Yb:YAG Laser Crystals

    SUN Dun-Lu; ZHANG Qing-Li; XIAO Jing-Zhong; LUO Jian-Qiao; JIANG Hai-He; YIN Shao-Tang

    2008-01-01

    We investigate the influence of gamma-ray irradiation on the absorption and fluorescent spectra of Nd3+ : Y3Al5O12 (Nd:YAG) and Yb3+ :Y3Al5O12 (Yb:YAG) crystals grown by the Czochralski method. Two additional absorption (AA) bands induced by gamma-ray irradiation appear at 255nm and 340nm. The former is eontributed due to Fe3+ impurity, the latter is due to Fe2+ ions and F-type colour centres. The intensity of the excitation and emission spectra as well as the fluorescent lifetime of Nd:YAG crystal decrease after the irradiation of 100 Mrad gamma-ray. In contrast, the same dose irradiation does not impair the fluorescent properties of Yb: YA G crystal. These results indicate that Yb: YA G crystal possesses the advantage over Nd: YA G crystal that has better reliability for applications in harsh radiant environment.

  8. Difference in effect of temperature on absorption and Raman spectra between all-trans-β-carotene and all-trans-retinol

    Qu, Guan-Nan; Li, Shuo; Sun, Cheng-Lin; Liu, Tian-Yuan; Wu, Yong-Ling; Sun, Shang; Shan, Xiao-Ning; Men, Zhi-Wei; Chen, Wei; Li, Zuo-Wei; Gao, Shu-Qin

    2012-12-01

    Temperature dependencies (81 °C-18 °C) ofvisible absorption and Raman spectra of all-trans-β-carotene and all-trans-retinol extremely diluted in dimethyl sulfoxide are investigated in order to clarify temperature effects on different polyenes. Their absorption spectra are identified to be redshifted with temperature decreasing. Moreover, all-trans-β-carotene is more sensitive to temperature due to the presence of a longer length of conjugated system. The characteristic energy responsible for the conformational changes in all-trans-β-carotene is smaller than that in all-trans-retinol. Both of the Raman scattering cross sections increase with temperature decreasing. The results are explained with electron—phonon coupling theory and coherent weakly damped electron—lattice vibrations model.

  9. Above band gap absorption spectra of the arsenic antisite defect in low temperature grown GaAs and AlGaAs

    Dankowski, S. U.; Streb, D.; Ruff, M.;

    1996-01-01

    Room temperature absorption spectra of low temperature molecular beam epitaxy grown GaAs (LT-GaAs) and AlGaAs (LT-AlGaAs) are reported. We performed measurements in an extended spectral range from 0.8 eV to photon energies of 2.8 eV far above the band gap. For as-grown LT-materials, the absorptio...

  10. Low temperature laser absorption spectra of methane in the near-infrared at 1.65 μm for lower state energy determination

    Gao Wei; Chen Wei-Dong; Zhang Wei-Jun; Yuan Yi-Qian; Gao Xiao-Ming

    2012-01-01

    Direct absorption spectra of the 2v3 band of methane (CH4) from 6038 to 6050 cm-1 were studied at different low temperatures using a newly developed cryogenic cell in combination with a distributed feedback (DFB) diode laser.The cryogenic cell can operate at any stabilized temperature ranging from room temperature down to 100 K with temperature fluctuation less than ±l K within 1 hour.In the present work,the CH4 spectra in the range of 6038-6050 cm-1 were recorded at 296,266,248,223,198,and 176 K.The lower state energy E" and the rotational assignment of the angular momentum J were determined by a “2-low-temperature spectra method” using the spectra recorded at 198 and 176 K.The results were compared with the data from the GOSAT and the recently reported results from Campargue and co-workers using two spectra measured at room temperature and 81 K.We demonstrated that the use of a 2-low-temperature spectra method permits one to complete the E" and J values missed in the previous studies.

  11. Search for broad absorption lines in spectra of stars in the field of supernova remnant RX J0852.0-4622 (Vela Jr.)

    Iyudin, A F; Chugai, N N; Greiner, J; Axelsson, M; Larsson, S; Ryabchikova, T A

    2010-01-01

    Supernova remnant (SNR) RX J0852.0-4622 is one of the youngest and is most likely the closest among known galactic supernova remnants (SNRs). It was detected in X-rays, the 44Ti gamma-line, and radio. We obtain and analyze medium-resolution spectra of 14 stars in the direction towards the SNR RX J0852.0-4622 in an attempt to detect broad absorption lines of unshocked ejecta against background stars. Spectral synthesis is performed for all the stars in the wavelength range of 3740-4020AA to extract the broad absorption lines of Ca II related to the SNR RX J0852.0-4622. We do not detect any broad absorption line and place a 3-sigma upper limit on the relative depths of <0.04 for the broad Ca II absorption produced by the SNR. We detect narrow low and high velocity absorption components of Ca II. High velocity |V(LSR)|=100-140 km/s components are attributed to radiative shocks in clouds engulfed by the old Vela SNR. The upper limit to the absorption line strength combined with the width and flux of the 44Ti g...

  12. Influence of TiO2 Nanocrystals Fabricating Dye-Sensitized Solar Cell on the Absorption Spectra of N719 Sensitizer

    Puhong Wen

    2012-01-01

    Full Text Available The absorption spectra of N719 sensitizer anchored on the films prepared by TiO2 nanocrystals with different morphology and size were investigated for improving the performance of dye-sensitized solar cell (DSC. We find that the morphology and size of TiO2 nanocrystals can affect the UV-vis and FT-IR spectra of the sensitizer anchored on their surfaces. In particular, the low-energy metal-to-ligand charge-transfer transitions (MLCT band in the visible absorption spectra of N719 is strongly affected, and locations of these MLCT bands revealed larger differences. The results indicate that there is a red shift of MLCT band in the spectra obtained by using TiO2 nanocrystals with long morphology and large size compared to that in solution. And it produced a larger red-shift on the MLCT band after TiO2 nanocrystals with small size mixed with some long nanocrystals. Accordingly, the utilization rate to visible light is increased. This is a reason why the DSC prepared by using such film as a photoelectrode has better performance than before mixing.

  13. The mystery of spectral breaks: Lyman continuum absorption by photon-photon pair production in the Fermi GeV spectra of bright blazars

    Stern, Boris E

    2014-01-01

    We reanalyze Fermi/LAT gamma-ray spectra of bright blazars with a higher photon statistics than in previous works and with new Pass 7 data representation. In the spectra of the brightest blazar 3C 454.3 and possibly of 4C +21.35 we detect breaks at 5 GeV (in the rest frame) associated with the photon-photon pair production absorption by He II Lyman continuum (LyC). We also detect confident breaks at 20 GeV associated with hydrogen LyC both in the individual spectra and in the stacked redshift-corrected spectrum of several bright blazars. The detected breaks in the stacked spectra univocally prove that they are associated with atomic ultraviolet emission features of the quasar broad-line region (BLR). The dominance of the absorption by hydrogen Ly complex over He II, rather small detected optical depth, and the break energy consistent with the head-on collisions with LyC photons imply that the gamma-ray emission site is located within the BLR, but most of the BLR emission comes from a flat disk-like structure ...

  14. Vibrational, X-ray absorption, and Mössbauer spectra of sulfate minerals from the weathered massive sulfide deposit at Iron Mountain, California

    Majzlan, Juraj; Alpers, Charles N.; Bender Koch, Christian; McCleskey, R. Blaine; Myneni, Satish B.C.; Neil, John M.

    2011-01-01

    The Iron Mountain Mine Superfund site in California is a prime example of an acid mine drainage (AMD) system with well developed assemblages of sulfate minerals typical for such settings. Here we present and discuss the vibrational (infrared), X-ray absorption, and M??ssbauer spectra of a number of these phases, augmented by spectra of a few synthetic sulfates related to the AMD phases. The minerals and related phases studied in this work are (in order of increasing Fe2O3/FeO): szomolnokite, rozenite, siderotil, halotrichite, r??merite, voltaite, copiapite, monoclinic Fe2(SO4)3, Fe2(SO4)3??5H2O, kornelite, coquimbite, Fe(SO4)(OH), jarosite and rhomboclase. Fourier transform infrared spectra in the region 750-4000cm-1 are presented for all studied phases. Position of the FTIR bands is discussed in terms of the vibrations of sulfate ions, hydroxyl groups, and water molecules. Sulfur K-edge X-ray absorption near-edge structure (XANES) spectra were collected for selected samples. The feature of greatest interest is a series of weak pre-edge peaks whose position is determined by the number of bridging oxygen atoms between Fe3+ octahedra and sulfate tetrahedra. M??ssbauer spectra of selected samples were obtained at room temperature and 80K for ferric minerals jarosite and rhomboclase and mixed ferric-ferrous minerals r??merite, voltaite, and copiapite. Values of Fe2+/[Fe2++Fe3+] determined by M??ssbauer spectroscopy agree well with those determined by wet chemical analysis. The data presented here can be used as standards in spectroscopic work where spectra of well-characterized compounds are required to identify complex mixtures of minerals and related phases. ?? 2011 Elsevier B.V.

  15. Vibrational, X-ray absorption, and Mössbauer spectra of sulfate minerals from the weathered massive sulfide deposit at Iron Mountain, California

    Majzlan, Juraj; Alpers, Charles N.; Bender Koch, Christian; McCleskey, R. Blaine; Myneni, Satish B.C.; Neil, John M.

    2014-01-01

    The Iron Mountain Mine Superfund site in California is a prime example of an acid mine drainage (AMD) system with well developed assemblages of sulfate minerals typical for such settings. Here we present and discuss the vibrational (infrared), X-ray absorption, and Mössbauer spectra of a number of these phases, augmented by spectra of a few synthetic sulfates related to the AMD phases. The minerals and related phases studied in this work are (in order of increasing Fe2O3/FeO): szomolnokite, rozenite, siderotil, halotrichite, römerite, voltaite, copiapite, monoclinic Fe2(SO4)3, Fe2(SO4)3·5H2O, kornelite, coquimbite, Fe(SO4)(OH), jarosite and rhomboclase. Fourier transform infrared spectra in the region 750–4000 cm−1 are presented for all studied phases. Position of the FTIR bands is discussed in terms of the vibrations of sulfate ions, hydroxyl groups, and water molecules. Sulfur K-edge X-ray absorption near-edge structure (XANES) spectra were collected for selected samples. The feature of greatest interest is a series of weak pre-edge peaks whose position is determined by the number of bridging oxygen atoms between Fe3+ octahedra and sulfate tetrahedra. Mössbauer spectra of selected samples were obtained at room temperature and 80 K for ferric minerals jarosite and rhomboclase and mixed ferric–ferrous minerals römerite, voltaite, and copiapite. Values of Fe2+/[Fe2+ + Fe3+] determined by Mössbauer spectroscopy agree well with those determined by wet chemical analysis. The data presented here can be used as standards in spectroscopic work where spectra of well-characterized compounds are required to identify complex mixtures of minerals and related phases.

  16. Nitrogen K-edge X-ray absorption near edge structure (XANES) spectra of purine-containing nucleotides in aqueous solution

    Shimada, Hiroyuki; Fukao, Taishi; Minami, Hirotake; Ukai, Masatoshi [Department of Applied Physics, Tokyo University of Agriculture and Technology, Koganei-shi, Tokyo 184-8588 (Japan); Fujii, Kentaro; Yokoya, Akinari [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan); Fukuda, Yoshihiro; Saitoh, Yuji [Synchrotron Radiation Research Center, Japan Atomic Energy Agency, Sayo-gun, Hyougo 679-5148 (Japan)

    2014-08-07

    The N K-edge X-ray absorption near edge structure (XANES) spectra of the purine-containing nucleotide, guanosine 5{sup ′}-monophosphate (GMP), in aqueous solution are measured under various pH conditions. The spectra show characteristic peaks, which originate from resonant excitations of N 1s electrons to π* orbitals inside the guanine moiety of GMP. The relative intensities of these peaks depend on the pH values of the solution. The pH dependence is explained by the core-level shift of N atoms at specific sites caused by protonation and deprotonation. The experimental spectra are compared with theoretical spectra calculated by using density functional theory for GMP and the other purine-containing nucleotides, adenosine 5{sup ′}-monophosphate, and adenosine 5{sup ′}-triphosphate. The N K-edge XANES spectra for all of these nucleotides are classified by the numbers of N atoms with particular chemical bonding characteristics in the purine moiety.

  17. Coherent potential approximation for the absorption spectra of a two-dimensional Frenkel exciton system with Gaussian diagonal disorder

    Boukahil, A.; Huber, D. L.

    2014-12-01

    We investigate the optical absorption and the density of states of a Frenkel exciton system on a square lattice with nearest-neighbor interactions and a Gaussian distribution of transition frequencies (i.e. Gaussian diagonal disorder). Results are presented for the absorption and the density of states of direct and indirect edge systems for a range of variances. There is reasonable agreement with the corresponding finite array calculations of Schreiber and Toyozawa. The existence of an Urbach tail is also investigated.

  18. Effects of solvent polarity on the absorption and fluorescence spectra of chlorogenic acid and caffeic acid compounds: determination of the dipole moments.

    Belay, Abebe; Libnedengel, Ermias; Kim, Hyung Kook; Hwang, Yoon-Hwae

    2016-02-01

    The effects of solvent polarity on absorption and fluorescence spectra of biologically active compounds (chlorogenic acid (CGA) and caffeic acids (CA)) have been investigated. In both spectra pronounced solvatochromic effects were observed with shift of emission peaks larger than the corresponding UV-vis electronic absorption spectra. From solvatochromic theory the ground and excited-state dipole moments were determined experimentally and theoretically. The differences between the excited and ground state dipole moment determined by Bakhshiev, Kawski-Chamma-Viallet and Reichardt equations are quite similar. The ground and excited-state dipole moments were determined by theoretical quantum chemical calculation using density function theory (DFT) method (Gaussian 09) and were also similar to the experimental results. The HOMO-LUMO energy band gaps for CGA and CFA were calculated and found to be 4.1119 and 1.8732 eV respectively. The results also indicated the CGA molecule is more stable than that of CFA. It was also observed that in both compounds the excited state possesses a higher dipole moment than that of the ground state. This confirms that the excited state of the hydroxycinnamic compounds is more polarized than that of the ground state and therefore is more sensitive to the solvent.

  19. Retrieval of xCO2 from ground-based mid-infrared (NDACC solar absorption spectra and comparison to TCCON

    M. Buschmann

    2015-10-01

    Full Text Available High resolution solar absorption spectra, taken within the Network for the Detection of Atmospheric Composition Change (NDACC in the mid-infrared spectral region are used to infer partial or total column abundances of many gases. In this paper we present the retrieval of a column averaged mole fraction of carbon dioxide from NDACC-IRWG spectra taken with a Fourier-Transform-Infra-Red (FTIR spectrometer at the site in Ny-Ålesund, Spitsbergen. The retrieved time series is compared to co-located standard TCCON measurements of total column CO2. Comparing the NDACC and TCCON retrievals we find that the sensitivity of the NDACC retrieval is lower in the troposphere (by a factor of two and higher in the stratosphere, compared to TCCON. Thus, the NDACC retrieval is less sensitive to tropospheric changes (e.g. the seasonal cycle in the column average.

  20. A Survey for NV Absorption at z~z_GRB in GRB Afterglow Spectra: Clues to Gas Near the Progenitor Star

    Prochaska, Jason X; Ramirez-Ruiz, Enrico; Chen, Hsiao-Wen

    2008-01-01

    We survey NV absorption in the afterglow spectra of long-duration gamma-ray bursts (GRBs) with the intent to study highly ionized gas in the galaxies hosting these events. We identify a high incidence (6/7) of spectra exhibiting NV gas with z~z_GRB and the majority show large column densities NV > 10^14 cm^-2. With one exception, the observed line-profiles are kinematically `cold', i.e. they are narrow and have small velocity offset (Dv 10^3 cm^-3) environments, typical of molecular clouds. The observations, therefore, primarily constrain the physical conditions -- metallicity, density, velocity fields -- of the gas within the (former) molecular cloud region surrounding the GRB.

  1. The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first-principles theory and experiment.

    Olovsson, W; Weinhardt, L; Fuchs, O; Tanaka, I; Puschnig, P; Umbach, E; Heske, C; Draxl, C

    2013-08-07

    We have carried out a theoretical and experimental investigation of the beryllium K-edge soft x-ray absorption fine structure of beryllium compounds in the oxygen group, considering BeO, BeS, BeSe, and BeTe. Theoretical spectra are obtained ab initio, through many-body perturbation theory, by solving the Bethe-Salpeter equation (BSE), and by supercell calculations using the core-hole approximation. All calculations are performed with the full-potential linearized augmented plane-wave method. It is found that the two different theoretical approaches produce a similar fine structure, in good agreement with the experimental data. Using the BSE results, we interpret the spectra, distinguishing between bound core-excitons and higher energy excitations.

  2. The effect of temperature and pressure on optical absorption spectra of transition zone minerals - Implications for the radiative conductivity of the Earth's interior

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

    2010-12-01

    Optical absorption spectra of high-pressure minerals can be used as indirect tools to calculate radiative conductivities of the Earth’s interior [e.g., 1]. Recent high-pressure studies imply that e.g. ringwoodite, γ-(Mg,Fe)2SiO4, does not become opaque in the near infrared and visible region, as previously assumed, but remains transparent to 21.5 GPa [2]. Therefore, it has been concluded that radiative heat transfer does not necessarily become blocked at high pressures of the mantle and ferromagnesian minerals actually might contribute to the heat flow in the Earth’s interior [2]. However, experimental results on temperature effects on radiative heat transfer are not available. We studied the effect of both, pressure and temperature, on the optical absorption of hydrous Fe-bearing ringwoodite, γ-(Mg,Fe)2SiO4, and hydrous Fe-bearing wadsleyite, β-(Mg,Fe)2SiO4, which are the main components of the Earth’s transition zone. Gem-quality single-crystals were synthesized at 18 GPa and 1400 °C in a 5000t multianvil apparatus. Crystals were analyzed by Mössbauer and Raman spectroscopy, electron microprobe analysis and single-crystal X-ray diffraction. For optical absorption measurements in the IR - VIS - UV spectral range (400 - 50000 cm-1) 50 µm sized single-crystals of ringwoodite and wadsleyite were double polished to thicknesses of 13 µm and 18 µm, respectively, and loaded in resistively heated diamond-anvil cells with argon as pressure medium. After taking measurements at high pressure and room temperature, ringwoodite was studied at 26 GPa up to 650 °C and wadsleyite spectra were recorded at 16 GPa up to 450 °C. At ambient pressure the absorption spectrum of ringwoodite reveals a crystal field band (Fe2+) at 12075 cm-1, an intervalence charge transfer band (Fe2+ to Fe3+) at 16491 cm-1, and an absorption edge due to ligand-metal charge transfer close to 30000 cm-1. The wadsleyite spectrum is characterized by a similar absorption edge in the VIS-UV range

  3. First-principles calculation of optical absorption spectra in conjugated polymers: Role of electron-hole interaction

    Rohlfing, Michael; Tiago, M.L.; Louie, Steven G.

    2000-03-20

    Experimental and theoretical studies have shown that excitonic effects play an important role in the optical properties of conjugated polymers. The optical absorption spectrum of trans-polyacetylene, for example, can be understood as completely dominated by the formation of exciton bound states. We review a recently developed first-principles method for computing the excitonic effects and optical spectrum, with no adjustable parameters. This theory is used to study the absorption spectrum of two conjugated polymers: trans-polyacetylene and poly-phenylene-vinylene(PPV).

  4. Full quantitative multiple-scattering analysis of X-ray absorption spectra: application to potassium hexacyanoferrat(II) and -(III) complexes.

    Hayakawa, Kuniko; Hatada, Keisuke; D'Angelo, Paola; Della Longa, Stefano; Natoli, Calogero R; Benfatto, Maurizio

    2004-12-01

    A recently developed method to the full quantitative analysis of the XAS spectra extending from the absorption edge to the high-energy region is presented. This method is based on the use of two independent approaches to the analysis of the EXAFS and XANES data, the well-known GNXAS and the newly developed MXAN procedures. Herein, we report the application of this technique to two iron complexes of known structure where multiple-scattering effects are prominent, the potassium hexacyanoferrat(II) and -(III) crystals and aqueous solutions. The structural parameters obtained from refinements using the two methods are equal and compare quite well with crystallographic values. Small discrepancies between the experimental and calculated XANES spectra have been observed, and their origin has been investigated in the framework of non-muffin-tin correction. The ligand dependence of the theoretical spectra has been also examined. Analysis of the whole energy range of the XAS spectra has been found to be useful in elucidating both the type of ligands and the geometry of iron sites. These results are of particular use in studying the geometrical environment of metallic sites in proteins and complexes of chemical interest.

  5. The Production of Polycyclic Aromatic Hydrocarbon Anions in Inert Gas Matrices Doped with Alkali Metals. Electronic Absorption Spectra of the Pentacene Anion (C22H14(-))

    Halasinski, Thomas M.; Hudgins, Douglas M.; Salama, Farid; Allamandola, Louis J.; Mead, Susan (Technical Monitor)

    1999-01-01

    The absorption spectra of pentacene (C22H14) and its radical cation (C22H14(+)) and anion (C22H14(-)) isolated in inert-gas matrices of Ne, Ar, and Kr are reported from the ultraviolet to the near-infrared. The associated vibronic band systems and their spectroscopic assignments are discussed together with the physical and chemical conditions governing ion (and counterion) production in the solid matrix. In particular, the formation of isolated pentacene anions is found to be optimized in matrices doped with alkali metal (Na and K).

  6. Thermal bleaching of optical absorption and photoluminescence spectra of γ-irradiated CaF_2:Dy:Pb:Na single crystals

    S.M.; Moses; Kennedy

    2010-01-01

    The variation of the optical absorption (OA) and photoluminescence (PL) spectra with temperature was studied on γ-irradiated CaF2:Dy:Pb:Na single crystals. The OA spectrum showed bands around 2.05, 3.20, 3.82 and 6.20 eV which could be attributed to different sodium associated (SA) colour centres (CCs) such as MNa and RA+ . Heating the crystal indicated the annihilation and formation of different SACCs. The excitation spectrum for the characteristic Dy3+ emission at 2.14 eV immediately after irradiation was...

  7. Combined experimental and computational investigation of the absorption spectra of E- and Z-cinnamic acids in solution: The peculiarity of Z-cinnamics.

    Salum, María L; Arroyo Mañez, Pau; Luque, F Javier; Erra-Balsells, Rosa

    2015-07-01

    Cinnamic acids are present in all kinds of plant tissues and hence in herbs and derived medicines, cosmetics and foods. The interest in their role in plants and their therapeutic applications has grown exponentially. Because of their molecular structure they can exist in E- and Z-forms, which are both found in plants. However, since only the E-forms are commercially available, very few in vitro and in vivo studies of the Z-form have been reported. In this work the physico-chemical properties of Z-cinnamic acids in solution have been examined by means of UV-absorption spectroscopy and high-level quantum mechanical computations. For each isomer similar absorption spectra were obtained in methanol and acetonitrile. However, distinct trends were found for Z- and E forms of cinnamic acids in water, where a higher hypsochromic shift of the Z-isomer relative to the E-form was observed. In general the wavelength of maximal absorption of the Z-form is dramatically blue shifted (-30 to -40 nm) to λ<280 nm, while a slightly blue shift of the absorption maxima for the corresponding E-form (+3 to -4 nm) was observed. This difference is associated with the non-planar, largely distorted, Z-structure and to the almost complete flat structure of the E-form. The results provide a basis for the study of functional and biotechnological roles of cinnamic acids and for the analysis of samples containing mixture of both geometric isomers.

  8. The End of Helium Reionization at z ~= 2.7 Inferred from Cosmic Variance in HST/COS He II Lyα Absorption Spectra

    Worseck, Gábor; Prochaska, J. Xavier; McQuinn, Matthew; Dall'Aglio, Aldo; Fechner, Cora; Hennawi, Joseph F.; Reimers, Dieter; Richter, Philipp; Wisotzki, Lutz

    2011-06-01

    We report on the detection of strongly varying intergalactic He II absorption in HST/COS spectra of two z em ~= 3 quasars. From our homogeneous analysis of the He II absorption in these and three archival sightlines, we find a marked increase in the mean He II effective optical depth from ≃ 1 at z ~= 2.3 to ≳ 5 at z ~= 3.2, but with a large scatter of 2≲ τ_{eff,He II} ≲ 5 at 2.7 background, rather than density variations that are probed by the coeval H I forest. Semianalytic models of He II absorption require a strong decrease in the He II-ionizing background to explain the strong increase of the absorption at z >~ 2.7, probably indicating He II reionization was incomplete at z reion >~ 2.7. Likewise, recent three-dimensional numerical simulations of He II reionization qualitatively agree with the observed trend only if He II reionization completes at z reion ~= 2.7 or even below, as suggested by a large τ_{eff,He II}≳ 3 in two of our five sightlines at z Technology, the University of California and NASA; it was made possible by the generous financial support of the W.M. Keck Foundation. Based on observations collected at the European Organization for Astronomical Research in the Southern Hemisphere, Chile (programs 166.A.-0106, 071.A-0066, 083.A-0421).

  9. Assessment of mode-mixing and Herzberg-Teller effects on two-photon absorption and resonance hyper-Raman spectra from a time-dependent approach.

    Ma, HuiLi; Zhao, Yi; Liang, WanZhen

    2014-03-07

    A time-dependent approach is presented to simulate the two-photon absorption (TPA) and resonance hyper-Raman scattering (RHRS) spectra including Duschinsky rotation (mode-mixing) and Herzberg-Teller (HT) vibronic coupling effects. The computational obstacles for the excited-state geometries, vibrational frequencies, and nuclear derivatives of transition dipole moments, which enter the expressions of TPA and RHRS cross sections, are further overcome by the recently developed analytical excited-state energy derivative approaches in the framework of time-dependent density functional theory. The excited-state potential curvatures are evaluated at different levels of approximation to inspect the effects of frequency differences, mode-mixing and HT on TPA and RHRS spectra. Two types of molecules, one with high symmetry (formaldehyde, p-difluorobenzene, and benzotrifluoride) and the other with non-centrosymmetry (cis-hydroxybenzylidene-2,3-dimethylimidazolinone in the deprotonated anion state (HDBI(-))), are used as test systems. The calculated results reveal that it is crucial to adopt the exact excited-state potential curvatures in the calculations of TPA and RHRS spectra even for the high-symmetric molecules, and that the vertical gradient approximation leads to a large deviation. Furthermore, it is found that the HT contribution is evident in the TPA and RHRS spectra of HDBI(-) although its one- and two-photon transitions are strongly allowed, and its effect results in an obvious blueshift of the TPA maximum with respect to the one-photon absorption maximum. With the HT and solvent effects getting involved, the simulated blueshift of 1291 cm(-1) agrees well with the experimental measurement.

  10. Assessment of mode-mixing and Herzberg-Teller effects on two-photon absorption and resonance hyper-Raman spectra from a time-dependent approach

    Ma, HuiLi [State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, and Institute of Fujian Provincial Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (China); Department of Chemical Physics, University of Science and Technology of China, Hefei 230026 (China); Zhao, Yi; Liang, WanZhen, E-mail: liangwz@xmu.edu.cn [State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, and Institute of Fujian Provincial Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (China)

    2014-03-07

    A time-dependent approach is presented to simulate the two-photon absorption (TPA) and resonance hyper-Raman scattering (RHRS) spectra including Duschinsky rotation (mode-mixing) and Herzberg-Teller (HT) vibronic coupling effects. The computational obstacles for the excited-state geometries, vibrational frequencies, and nuclear derivatives of transition dipole moments, which enter the expressions of TPA and RHRS cross sections, are further overcome by the recently developed analytical excited-state energy derivative approaches in the framework of time-dependent density functional theory. The excited-state potential curvatures are evaluated at different levels of approximation to inspect the effects of frequency differences, mode-mixing and HT on TPA and RHRS spectra. Two types of molecules, one with high symmetry (formaldehyde, p-difluorobenzene, and benzotrifluoride) and the other with non-centrosymmetry (cis-hydroxybenzylidene-2,3-dimethylimidazolinone in the deprotonated anion state (HDBI{sup −})), are used as test systems. The calculated results reveal that it is crucial to adopt the exact excited-state potential curvatures in the calculations of TPA and RHRS spectra even for the high-symmetric molecules, and that the vertical gradient approximation leads to a large deviation. Furthermore, it is found that the HT contribution is evident in the TPA and RHRS spectra of HDBI{sup −} although its one- and two-photon transitions are strongly allowed, and its effect results in an obvious blueshift of the TPA maximum with respect to the one-photon absorption maximum. With the HT and solvent effects getting involved, the simulated blueshift of 1291 cm{sup −1} agrees well with the experimental measurement.

  11. Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies

    Reda M. El-Shishtawy

    2016-04-01

    Full Text Available The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1–SQD4 were investigated using density functional theory (DFT and time-dependent (TD-DFT density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time dependent density functionals Perdew, Burke and Ernzerhof (PBE, PBE1PBE (PBE0, and the exchange functional of Tao, Perdew, Staroverov, and Scuseria (TPSSh with 6-311++G** basis set were employed to examine optical absorption properties. In an extensive comparison between the optical data and DFT benchmark calculations, the BEP functional with 6-311++G** basis set was found to be the most appropriate in describing the electronic absorption spectra. The calculated energy values of lowest unoccupied molecular orbitals (LUMO were 3.41, 3.19, 3.38 and 3.23 eV for SQD1, SQD2, SQD3, and SQD4, respectively. These values lie above the LUMO energy (−4.26 eV of the conduction band of TiO2 nanoparticles indicating possible electron injection from the excited dyes to the conduction band of the TiO2 in dye-sensitized solar cells (DSSCs. Also, aromaticity computation for these dyes are in good agreement with the data obtained optically and geometrically with SQD4 as the highest aromatic structure. Based on the optimized molecular geometries, relative positions of the frontier orbitals, and the absorption maxima, we propose that these dyes are suitable components of photovoltaic DSSC devices.

  12. Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies.

    El-Shishtawy, Reda M; Elroby, Shaaban A; Asiri, Abdullah M; Müllen, Klaus

    2016-04-01

    The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1-SQD4) were investigated using density functional theory (DFT) and time-dependent (TD-DFT) density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time dependent density functionals Perdew, Burke and Ernzerhof (PBE, PBE1PBE (PBE0)), and the exchange functional of Tao, Perdew, Staroverov, and Scuseria (TPSSh) with 6-311++G** basis set were employed to examine optical absorption properties. In an extensive comparison between the optical data and DFT benchmark calculations, the BEP functional with 6-311++G** basis set was found to be the most appropriate in describing the electronic absorption spectra. The calculated energy values of lowest unoccupied molecular orbitals (LUMO) were 3.41, 3.19, 3.38 and 3.23 eV for SQD1, SQD2, SQD3, and SQD4, respectively. These values lie above the LUMO energy (-4.26 eV) of the conduction band of TiO₂ nanoparticles indicating possible electron injection from the excited dyes to the conduction band of the TiO₂ in dye-sensitized solar cells (DSSCs). Also, aromaticity computation for these dyes are in good agreement with the data obtained optically and geometrically with SQD4 as the highest aromatic structure. Based on the optimized molecular geometries, relative positions of the frontier orbitals, and the absorption maxima, we propose that these dyes are suitable components of photovoltaic DSSC devices.

  13. Assessing the quantum mechanical level of theory for prediction of UV/Visible absorption spectra of some aminoazobenzene dyes

    Asif Mahmood

    2015-07-01

    Full Text Available This quantum mechanical study was performed to assess the accuracy of level of theory for the prediction of UV/Visible spectra of aminoazobenzene dyes. Four solvation models (PCM, I-PCM, SCI-PCM and IEF-PCM and four functionals (CAM-B3LYP, LC-BLYP, BHandHLYP and PBE0 were tested. Double and triple zeta basis sets with and without polarization and diffuse functions were used. All the solvation models showed the same level of error in the prediction of UV/Visible spectra. Among the tested functionals, PBE0 showed a close agreement to experimental values. Among, different basis sets, 6-311++G showed best results.

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

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

    2003-10-02

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

  15. Structure-Related Optical Fingerprints in the Absorption Spectra of Colloidal Quantum Dots: Random Alloy vs. Core/Shell Systems

    Mourad, Daniel

    2016-01-01

    We argue that the experimentally easily accessible optical absorption spectrum can often be used to distinguish between a random alloy phase and a stoichiometrically equivalent core/shell realization of ensembles of monodisperse colloidal semiconductor quantum dots without the need for more advanced structural characterization tools. Our proof-of-concept is performed by conceptually straightforward exact-disorder tight-binding calculations. The underlying stochastical tight-binding scheme only parametrizes bulk band structure properties and does not employ additional free parameters to calculate the optical absorption spectrum, which is an easily accessible experimental property. The method is applied to selected realizations of type-I Cd(Se,S) and type-II (Zn,Cd)(Se,S) alloyed quantum dots with an underlying zincblende crystal structure and the corresponding core/shell counterparts.

  16. On the origin of the absorption and emission line components in the spectra of PHL 293B

    Tenorio-Tagle, Guillermo; Martinez-Gonzalez, Sergio; Terlevich, Roberto; Terlevich, Elena

    2015-01-01

    From the structure of PHL 293B and the physical properties of its ionizing cluster and based on results of hydrodynamic models, we point at the various events required to explain in detail the emission and absorption components seen in its optical spectrum. We ascribe the narrow and well centered emission lines, showing the low metallicity of the galaxy, to an HII region that spans through the main body of the galaxy. The broad emission line components are due to two off-centered supernova remnants evolving within the ionizing cluster volume and the absorption line profiles are due to a stationary cluster wind able to recombine at a close distance from the cluster surface, as originally suggested by Silich et al. (2004). Our numerical models and analytical estimates confirm the ionized and neutral column density values and the inferred X-ray emission derived from the observations.

  17. The origin of the absorption spectra of porphyrin N- and dithiaporphyrin S-oxides in their neutral and protonated states.

    Bruhn, Torsten; Brückner, Christian

    2015-02-07

    meso-Tetraphenylporphyrin N-oxide (1) and meso-tetraphenyl-21,23-dithiaporphyrin S-oxide (3) possess optical spectra that are distinctly different from their parent porphyrins, meso-tetraphenylporphyrin (2) and meso-tetraphenyl-21,23-dithiaporphyrin (4), respectively. The hyperporphyrin spectra were reproduced and classified using TD CAM-B3LYP and SCS-CC2 computational methods. Calculations revealed the electronic and conformational influences of the N- and S-oxide functionalities. While the N-oxide under acidic conditions forms a dication with a UV-vis spectrum that is nearly indistinguishable from that of the diprotonated parent porphyrin, the diprotonated S-oxide possesses a much different UV-vis spectrum from diprotonated parent dithiaporphyrin. A computational study of the protonation events revealed the site and degree of protonation and rationalized the regular and hyperporphyrin UV-vis spectra of the neutral and protonated species, respectively. The study illuminates the electronic effects of the relatively rare modification of the inner porphyrin heteroatoms. It also illustrates a case in which TD CAM-B3LYP reaches its limits to make reliable predictions about the optical properties of a porphyrinoid, making the use of higher methods essential.

  18. Absorption-line ''forest'' in quasar spectra, and the structure of the universe

    Doroshkevich, A.G.; Muket, J.P.

    1985-05-01

    The ''forest'' of absorption lines observed in the spectrum of distant quasars is interpreted in light of the adiabatic (pancake) theory for the origin and evolution of structure in the universe. The hidden mass might reside in neutrino-like particles (perhaps unstable) having a rest mass of about 60--100 eV. Opportunities for testing the hypothesis observationally are discussed.

  19. Effect of a progressive sound wave on the profiles of spectral lines. 2: Asymmetry of faint Fraunhofer lines. [absorption spectra

    Kostyk, R. I.

    1974-01-01

    The absorption coefficient profile was calculated for lines of different chemical elements in a medium with progressive sound waves. Calculations show that (1) the degree and direction of asymmetry depend on the atomic ionization potential and the potential of lower level excitation of the individual line; (2) the degree of asymmetry of a line decreases from the center toward the limb of the solar disc; and (3) turbulent motions 'suppress' the asymmetry.

  20. N_2O weak lines observed between 3900 and 4050 cm^-1 from long path absorption spectra

    Herbin, H; Guelachvili, G; Sorokin, E; Sorokina, I T; Herbin, Herv\\'{e}; Picqu\\'{e}, Nathalie; Guelachvili, Guy; Sorokin, Evgeni; Sorokina, Irina T.

    2006-01-01

    Previously unobserved nitrous oxide transitions around 2.5 $\\mu$m are measured by intracavity laser absorption spectroscopy (ICLAS) analyzed by time-resolved Fourier transform (TRFT) spectrometer. With an accuracy of the order of 10^-3 cm^-1, measured positions of 1637 assigned weak transitions are provided. They belong to 42 vibrational transitions, among which 33 are observed for the first time. These data are believed to be useful in particular to monitoring atmosphere purposes.

  1. Ab initio calculation of UV-absorption spectra of chlorophyll a: Comparison study between RHF/CIS, TDDFT, and semi-empirical methods

    Suendo, Veinardi

    2011-01-01

    Chlorophyll a is one the most abundant pigment on Earth, which is responsible for trapping the light energy to perform the photosynthesis process in green plants. This molecule is a metal-complex compound that consists of a porphyrins ring with high symmetry that acts as ligands with magnesium as the central ion. Chlorophyll a has been studied for many years from different point of views for both experimental and theoretical interests. In this study, the restricted Hartree-Fock configuration interaction single (RHF/CIS), time-dependent density functional theory (TDDFT) and some semi-empirical methods (CNDO/s and ZINDO) calculations were carried out and compared to reconstruct the UV-Vis absorption spectra of chlorophyll a. In some extend, the calculation results based on a single molecule calculation were succeeded to reconstruct the absorption spectra but required to be scaling and broaden to match the experimental one. Different computational methods (ab initio and semi-empirical) exhibits the differences i...

  2. Strongly Variable z=1.48 MgII and FeII Absorption in the Spectra of z=4.05 GRB 060206

    Hao, H; Dobrzycki, A; Matheson, T; Bentz, M C; Kuraszkiewicz, J; Garnavich, P M; Howk, J C; Calkins, M L; Worthey, G; Modjaz, M; Serven, J

    2006-01-01

    We report on the discovery of strongly variable MgII and FeII absorption lines seen at z=1.48 in the spectra of the z=4.05 GRB 060206 obtained between 4.13 to 7.63 hours after the burst. In particular, the FeII line equivalent width (EW) decayed rapidly from 1.72+-0.25 AA to 0.28+-0.21 AA, only to increase to 0.96+-0.21 AA in a later date spectrum. The MgII doublet shows even more complicated evolution: the weaker line of the doublet drops from 2.05+-0.25 AA to 0.92+-0.32 AA, but then more than doubles to 2.47+-0.41 AA in later data. The ratio of the EWs for the MgII doublet is also variable, being closer to 1:1 (saturated regime) when the lines are stronger and becoming closer to 2:1 (unsaturated regime) when the lines are weaker, consistent with expectations based on atomic physics. We have investigated and rejected the possibility of any instrumental or atmospheric effects causing the observed strong variations. The possibility of variable intervening absorption in GRB spectra was recently predicted by Fra...

  3. Structure and Bonding in Amorphous Cr1-xCx Nanocomposite Thin Films: X-ray Absorption Spectra and First-Principles Calculation

    Olovsson, Weine; Magnuson, Martin

    2016-01-01

    The local structure and chemical bonding in two-phase amorphous Cr$_{1-x}$C$_{x}$ nanocomposite thin films are investigated by Cr $K$-edge ($1s$) X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies in comparison to theory. By utilizing the computationally efficient \\textit{stochastic quenching} (SQ) technique, we reveal the complexity of different Cr-sites in the transition metal carbides, highlighting the need for large scale averaging to obtain theoretical XANES and EXAFS spectra for comparison with measurements. As shown in this work, it is advantageous to use \\textit{ab initio} theory as an assessment to correctly model and fit experimental spectra and investigate the trends of bond lengths and coordination numbers in complex amorphous materials. With sufficient total carbon content ($\\geq$ 30 at\\%), we find that the short-range coordination in the amorphous carbide phase exhibit similarities to that of a Cr$_{7}$C$_{3\\pm{}y}$ structure, while e...

  4. Ab initio calculation of UV-absorption spectra of chlorophyll a: Comparison study between RHF/CIS, TDDFT, and semi-empirical methods

    Veinardi Suendo

    2012-07-01

    Full Text Available Chlorophyll a is one the most abundant pigment on Earth that responsible for trapping the light energy to perform photosynthesis in green plants. This molecule has been studied for many years from different point of views in both experimental and theoretical interests. In this study, the restricted Hartree-Fock configuration interaction single (RHF/CIS, time-dependent density functional theory (TDDFT and several semi-empirical methods (CNDO/s and ZINDO calculations were carried out to reconstruct the UV-Vis absorption spectra of chlorophyll a. In some extend, the calculation results based on single molecule approach were succeeded to reconstruct the absorption spectra but required to be rescaled to fit the experimental one. In general, the semi-empirical methods provide better energy scaling factor that closer to unity. However, they lack of vertical transition fine features with respect to the spectrum obtained experimentally. Here, the ab initio calculations provide more complete features, especially the TDDFT at high level of basis sets that also has a good accuracy in the transition energies. The contribution of ground states and excited states orbitals in the main vertical transitions is discussed based on delocalization nature of the wavefunctions and the presence of solvent through polarizable continuum model (PCM.

  5. Spectral response of the intrinsic region of a GaAs-InAs quantum dot solar cell considering the absorption spectra of ideal cubic dots

    Biswas, Sayantan; Chatterjee, Avigyan; Biswas, Ashim Kumar; Sinha, Amitabha

    2016-10-01

    Recently, attempts have been made by some researchers to improve the efficiency of quantum dot solar cells by incorporating different types of quantum dots. In this paper, the photocurrent density has been obtained considering the absorption spectra of ideal cubic dots. The effects of quantum dot size dispersion on the spectral response of the intrinsic region of a GaAs-InAs quantum dot solar cell have been studied. The dependence of the spectral response of this region on the size of quantum dots of such solar cell has also been investigated. The investigation shows that for smaller quantum dot size dispersion, the spectral response of the intrinsic region of the cell increases significantly. It is further observed that by enlarging the quantum dot size it is possible to enhance the spectral response of such solar cells as it causes better match between absorption spectra of the quantum dots and the solar spectrum. These facts indicate the significant role of quantum dot size and size dispersion on the performance of such devices. Also, the power conversion efficiency of such solar cell has been studied under 1 sun, AM 1.5 condition.

  6. Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study.

    Baryshnikov, Gleb V; Bondarchuk, Sergey V; Minaeva, Valentina A; Ågren, Hans; Minaev, Boris F

    2017-02-01

    A series of three star-shaped compounds containing both donor (carbazole) and acceptor (2,4,6-triphenyl-1,3,5-triazine) moieties linked through various linking bridges was studied theoretically at the linear response TD-DFT level of theory to describe their absorption and fluorescence spectra. The concept of a localized charge-transfer excited state has been applied successfully to explain the observed strong solvatochromic effect in the emission spectra of the studied molecules, which can be utilized for the fabrication of color tunable solution-processable OLEDs. The concept is in particularly applicable to donor-acceptor species with a C 3 symmetry point group where the static dipole moment changes dramatically upon electronic excitation. An important peculiarity of the studied molecules is that they are characterized by non-zero values of the HOMO and LUMO orbitals in the same common part of molecular space that provides a large electric dipole transition moment for both light absorption and emission. Graphical abstract Star-shaped C 3 symmetry point group derivatives for color tunable OLEDs.

  7. Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: two-photon absorption spectra.

    Knippenberg, S; Rehn, D R; Wormit, M; Starcke, J H; Rusakova, I L; Trofimov, A B; Dreuw, A

    2012-02-14

    An earlier proposed approach to molecular response functions based on the intermediate state representation (ISR) of polarization propagator and algebraic-diagrammatic construction (ADC) approximations is for the first time employed for calculations of nonlinear response properties. The two-photon absorption (TPA) spectra are considered. The hierarchy of the first- and second-order ADC∕ISR computational schemes, ADC(1), ADC(2), ADC(2)-x, and ADC(3/2), is tested in applications to H(2)O, HF, and C(2)H(4) (ethylene). The calculated TPA spectra are compared with the results of coupled cluster (CC) models and time-dependent density-functional theory (TDDFT) calculations, using the results of the CC3 model as benchmarks. As a more realistic example, the TPA spectrum of C(8)H(10) (octatetraene) is calculated using the ADC(2)-x and ADC(2) methods. The results are compared with the results of TDDFT method and earlier calculations, as well as to the available experimental data. A prominent feature of octatetraene and other polyene molecules is the existence of low-lying excited states with increased double excitation character. We demonstrate that the two-photon absorption involving such states can be adequately studied using the ADC(2)-x scheme, explicitly accounting for interaction of doubly excited configurations. Observed peaks in the experimental TPA spectrum of octatetraene are assigned based on our calculations.

  8. UV-visible and infrared absorption spectra of Bi{sub 2}O{sub 3} in lithium phosphate glasses and effect of gamma irradiation

    Marzouk, M.A.; ElBatal, F.H. [National Research Center, Glass Research Department, Dokki, Cairo (Egypt)

    2014-06-15

    Ultraviolet and visible absorption spectra of prepared undoped lithium phosphate glass and samples of the same nominal composition with additional Bi{sub 2}O{sub 3} contents were measured before and after being subjected to gamma doses of 3 and 6 Mrad. The base undoped lithium phosphate glass exhibits strong charge transfer ultraviolet absorption bands, which are related to unavoidable presence of trace iron impurities within the raw materials for the preparation of this glass. Bi{sub 2}O{sub 3}-containing glasses show the extension of UV absorption beside the resolution of visible bands at 400, 450, and 700 nm with the increase of Bi{sub 2}O{sub 3} content due the sharing of absorption of Bi{sup 3+} ions. Gamma irradiation of the base glass reveals extended induced bands; the UV bands are related to the conversion of some Fe{sup 2+} to Fe{sup 3+} through photochemical reactions during the irradiation process. The visible induced bands are related to the formation of positive hole centers from the host phosphate glass. Glasses containing Bi{sub 2}O{sub 3} are observed to show some shielding behavior, which is attributed to the presence of heavy weight and large atomic number of Bi{sup 3+} ions. Infrared absorption spectral measurements of the base lithium phosphate glass show characteristic vibrational modes which are related to specific phosphate groups. The addition of Bi{sub 2}O{sub 3} in measurable percent produces additional vibrational bands due to the introduction of Bi-O groups such as BiO{sub 3} and BiO{sub 6}. (orig.)

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

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

    2009-01-01

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

  10. Two-channel opto-acoustic diode laser spectrometer and fine structure of methane absorption spectra in 6070-6180 cm-1 region.

    Kapitanov, V A; Ponomarev, Yu N; Tyryshkin, I S; Rostov, A P

    2007-04-01

    We describe the hardware and software of the high-sensitive two-channel opto-acoustic spectrometer with a near infrared diode laser. A semiconductor TEC-100 laser with outer resonator generates a continuous single-frequency radiation in the range of 6040-6300 cm-1 with spectral resolution better that 10 MHz. The newly designed model of photo-acoustic cells in the form of a ring type resonator was used in the spectrometer, and the system allows the measurement of a weak absorption coefficient equal to 1.4x10(-7) cm-1 Hz-1/2 with a laser radiation power of 0.003 W. The methane absorption spectra within a range of 6080-6180 cm-1 were measured with a spectral resolution of 10 MHz and the signal to noise ratio more than 10(3). Six hundred absorption lines were recorded, which is twice as many as in HITRAN-2004. The accurate measurements of the half-width and shift of methane unresolved triplet R3 of 2nu3 band permit us to determine values of the broadening and shift coefficients for CH4-air, CH4-N2, and CH4-SF6 mixtures.

  11. Far ultraviolet absorption spectra of N{sub 3} and N{sub 2}{sup +} generated by electrons impacting gaseous N{sub 2}

    Wu, Yu-Jong; Chuang, Shiang-Jiun; Huang, Tzu-Ping [National Synchrotron Radiation Research Center, No. 101, Hsin-Ann Road, Hsinchu Science Park, Hsinchu 30076, Taiwan (China); Chen, Hui-Fen, E-mail: yjwu@nsrrc.org.tw [Department of Medical and Applied Chemistry, Kaohsiung Medical University, 100, Shih-Chuan 1st Road, Kaohsiung 80708, Taiwan (China)

    2013-12-10

    Electron bombardment of gaseous N{sub 2} produces N{sub 2} {sup +} and N{sub 3}, which are subsequently trapped in the N{sub 2} matrix at 10 K. Both the infrared and ultraviolet absorption spectra of the matrix sample at various stages of electron irradiation were recorded. Apart from a progression observed below 192 nm, with intervals ∼900 cm{sup –1}, corresponding to the transition of D {sup 2} Π {sub g} ← X {sup 2} Σ {sub g} {sup +} of N{sub 2} {sup +}, three new progressions were recorded in the range 225-192 nm, with intervals ∼1000 cm{sup –1}, that correlated well with variations in intensities of the electronic absorption band of N{sub 3} at 272.7 nm; an absorption coefficient of 3.76 × 10{sup –17} cm molecule{sup –1} for the transition A {sup 2}Σ{sub u} {sup +}← X {sup 2}Π{sub g} of N{sub 3} was estimated for the first time. These newly observed progressions were characterized and the vertical excitation energy and oscillator strength were calculated using time-dependent, density-functional theory. This was based on assigning the three progressions to electronic transitions of N{sub 3} from the ground state to 2 {sup 2}Π{sub u}, 1 {sup 2}Σ{sub g} {sup +}, and 1 {sup 2}Σ{sub g} {sup –}, respectively.

  12. Measuring fast electron spectra and laser absorption in relativistic laser-solid interactions using differential bremsstrahlung photon detectors

    Scott, R H H; Perez, F; Streeter, M J V; Davies, J R; Schlenvoigt, H -P; Santos, J J; Hulin, S; Lancaster, K L; Baton, S D; Rose, S J; Norreys, P A

    2013-01-01

    A photon detector suitable for the measurement of bremsstrahlung spectra generated in relativistically-intense laser-solid interactions is described. The Monte Carlo techniques used to back-out the fast electron spectrum and laser energy absorbed into fast electrons are detailed. A relativistically-intense laser-solid experiment using frequency doubled laser light is used to demonstrate the effective operation of the detector. The experimental data was interpreted using the 3-spatial-dimension Monte Carlo code MCNPX (Pelowitz 2008), and the fast electron temperature found to be 125 keV.

  13. Modelling the Emission And/or Absorption Features in the High Resolution Spectra of the Southern Binary System: HH Car

    Koseoglu, Dogan; Bakış, Hicran

    2016-07-01

    High-resolution spectra (R=48000) of the southern close binary system, HH Car, has been analyzed with modern analysis techniques. Precise absolute parameters were derived from the simultaneous solution of the radial velocity, produced in this study and the light curves, published. According to the results of these analyses, the primary component is an O9 type main sequence star while the secondary component is a giant/subgiant star with a spectral type of B0. Hα emissions can be seen explicitly in the spectra of HH Car. These features were modelled using the absolute parameters of the components. Since components of HH Car are massive early-type stars, mass loss through stellar winds can be expected. This study revealed that the components of HH Car have stellar winds and the secondary component loses mass to the primary. Stellar winds and the gas stream between the components were modelled as a hot shell around the system. It is determined that the interaction between the winds and the gas stream leads to formation of a high temperature impact region.

  14. Comparative analysis of the vibrational structure of the absorption spectra of acrolein in the excited ( S 1) electronic state

    Koroleva, L. A.; Tyulin, V. I.; Matveev, V. K.; Pentin, Yu. A.

    2012-04-01

    The assignments of absorption bands of the vibrational structure of the UV spectrum are compared with the assignments of bands obtained by the CRDS method in a supersonic jet from the time of laser radiation damping for the trans isomer of acrolein in the excited ( S 1) electronic state. The ν00 trans = 25861 cm-1 values and fundamental frequencies, including torsional vibration frequency, obtained by the two methods were found to coincide in the excited electronic state ( S 1) for this isomer. The assignments of several absorption bands of the vibrational structure of the spectrum obtained by the CRDS method were changed. Changes in the assignment of (0-v') transition bands of the torsional vibration of the trans isomer in the Deslandres table from the ν00 trans trans origin allowed the table to be extended to high quantum numbers v'. The torsional vibration frequencies up to v' = 5 were found to be close to the frequencies found by analyzing the vibrational structure of the UV spectrum and calculated quantum-mechanically. The coincidence of the barrier to internal rotation (the cis-trans transition) in the one-dimensional model with that calculated quantum-mechanically using the two-dimensional model corresponds to a planar structure of the acrolein molecule in the excited ( S 1) electronic state.

  15. Stark effect on holes in the absorption spectra of phthalocyanine and the aluminum-phthalocyanine complex in polymer matrices

    Ulitskiĭ, N. I.; Snegirev, E. P.; Personov, R. I.

    2002-06-01

    The effect of an external electric field on narrow spectral holes in S1←S0 absorption bands of molecules of free-base phthalocyanine and its complex with Al in polyvinyl butyral films at 4.2 K was studied. It was found that the average values of the change in the electric dipole moment due to phototransitions in the free-base phthalocyanine and its complex amount to 0.135 and 0.145 D, respectively. Both these values considerably exceed the relevant values for phthalocyanine complexes with Zn and Mg in the same matrix. Possible causes of the observed effects are discussed. Most probably, they are related to the differences in the structure of the central part of phthalocyanine-type molecules.

  16. Modeling optical properties of polymer-solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra.

    Dias Ledo, Rodrigo Maia; Leal, Luciano Almeida; de Brito Silva, Patrick Pascoal; da Cunha, Wiliam Ferreira; de Souza, Leonardo Evaristo; Almeida Fonseca, Antonio Luciano; Ceschin, Artemis Marti; da Silva Filho, Demétrio Antonio; Ribeiro Junior, Luiz Antonio

    2017-02-01

    The optical properties of polymer/solvent systems composed by the polymers P3HT and PolyeraActivInk N2200 under the present of chloroform as solvent are experimentally and theoretically investigated using UV-Vis spectroscopy, molecular dynamics (MD), and density functional theory (DFT) calculations. The study is focused on obtaining the theoretical methodologies that properly describes the experimentally obtained absorption spectra of polymer-solvent complexes. In order to investigate the solvent influence, two different approaches are taken into account: the solvation shell method (SSM) and the polarizable continuum model (PCM). Our findings shown that SSM simulations, which combine MD and DFT calculations, are in good agreement with the experimental data. Moreover, it is obtained that simulations in the framework of PCM do not provide a fair description of the real system. Importantly, these results may pave the way for better descriptions of some optoelectronic properties of interest in polymer/solvent systems. Graphical Abstract ᅟ.

  17. Assignment of Pre-Edge Features in the Ru K-Edge X-Ray Absorption Spectra of Organometallic Ruthenium Complexes

    Getty, K.; Delgado-Jaime, M.U.; Kennepohl, P.

    2009-05-18

    The nature of the lowest energy bound-state transition in the Ru K-edge X-ray absorption spectra for a series of Grubbs-type ruthenium complexes was investigated. The pre-edge feature was unambiguously assigned as resulting from formally electric dipole forbidden Ru 4d {l_arrow} 1s transitions. The intensities of these transitions are extremely sensitive to the ligand environment and the symmetry of the metal centre. In centrosymmetric complexes the pre-edge is very weak since it is limited by the weak electric quadrupole intensity mechanism. By contrast, upon breaking centrosymmetry, Ru 5p-4d mixing allows for introduction of electric dipole allowed character resulting in a dramatic increase in the pre-edge intensity. The information content of this approach is explored as it relates to complexes of importance in olefin metathesis and its relevance as a tool for the study of reactive intermediates.

  18. Li K-edge X-ray absorption near edge structure spectra for a library of lithium compounds applied in lithium batteries

    Wang, Dongniu; Zuin, Lucia

    2017-01-01

    Lithium ion batteries (LIB) have achieved great success as energy supply systems in portable devices and in electrical vehicles. Identifying the local chemical structures of elemental lithium in lithium compounds is beneficial for improving understanding of battery components and performance. Herein, a library of Li K-edge X-ray absorption near edge structure (XANES) of lithium compounds relevant to Li-ion batteries is reported. Materials described include lithium metals (anode), Li-containing cathodes, electrolytes and solid electrolyte interphase (SEI). The results illustrate the characteristic spectral features stemming from the various electronic structures and chemical environment of lithium atoms for each and every possible battery component. XANES spectra of Sn based anode after discharging reveal the appearance of Li2CO3 on electrode surface. X-ray damage on sensitive lithium species is also assessed; the results reveal that more attention should be paid to irradiation effects to conduct XANES measurements for battery materials properly.

  19. Time dependent density functional study of the absorption spectra of 1,3-benzoxazole and three substituted benzoxazole in gas phase and liquid phase

    Carrasquilla, Rafael J; Neira, Oscar L, E-mail: rjcarrasquilla@yahoo.com [Grupo de Espectroscopia Optica y Laser, Universidad Popular del Cesar, Valledupar (Colombia)

    2011-01-01

    Time dependent density functional (TD-DFT) calculations were performed on 1,3-benzoxazole and substituted benzoxazoles using the B3LYP functional and the 6-31+G(d) basis sets. The geometry of the S{sub 0} and S{sub 1} singlet ground and excited states were optimized in gas phase, toluene and methanol using B3LYP/6-31+G(d) y CIS/6-31+G(d) methods, respectively, and the vertical {pi} {yields} {pi}{sup *} absorption largest wavelength transitions were determined. Several global molecular descriptors were considered such as the hardness, chemical potential, electronegativity and the dipole moment for each molecule and was determined the influence that has, about the values of these descriptors, the alteration of the main molecular chain of an initial structure (1,3 not substituted Benzoxazole). Generally, the predicted spectra are in agreement with the experimental data.

  20. The Very Young Type Ia Supernova 2013dy: Discovery, and Strong Carbon Absorption in Early-Time Spectra

    Zheng, WeiKang; Filippenko, Alexei V; Kasen, Daniel; Nugent, Peter E; Graham, Melissa; Wang, Xiaofeng; Valenti, Stefano; Ciabattari, Fabrizio; Kelly, Patrick L; Fox, Ori D; Shivvers, Isaac; Clubb, Kelsey I; Cenko, S Bradley; Balam, Dave; Howell, D Andrew; Hsiao, Eric; Li, Weidong; Marion, G Howie; Sand, David; Vinko, Jozsef; Wheeler, J Craig; Zhang, JuJia

    2013-01-01

    The Type Ia supernova (SN Ia) 2013dy in NGC 7250 (d ~ 13.7 Mpc) was discovered by the Lick Observatory Supernova Search. Combined with a prediscovery detection by the Italian Supernova Search Project, we are able to constrain the first-light time of SN 2013dy to be only 0.10 +/- 0.05 d (2.4 +/- 1.2 hr) before the first detection. This makes SN 2013dy the earliest known detection of an SN Ia. We infer an upper limit on the radius of the progenitor star of R_0 < 0.25 R_sun, consistent with that of a white dwarf. The light curve exhibits a broken power law with exponents of 0.88 and then 1.80. A spectrum taken 1.63 d after first light reveals a C II absorption line comparable in strength to Si II. This is the strongest C II feature ever detected in a normal SN Ia, suggesting that the progenitor star had significant unburned material. The C II line in SN 2013dy weakens rapidly and is undetected in a spectrum 7 days later, indicating that C II is detectable for only a very short time in some SNe Ia. SN 2013dy r...

  1. Estimation of ground and excited state dipole moment of laser dyes C504T and C521T using solvatochromic shifts of absorption and fluorescence spectra.

    Basavaraja, Jana; Kumar, H M Suresh; Inamdar, S R; Wari, M N

    2016-02-05

    The absorption and fluorescence spectra of laser dyes: coumarin 504T (C504T) and coumarin 521T (C521T) have been recorded at room temperature in a series of non-polar and polar solvents. The spectra of these dyes showed bathochromic shift with increasing in solvent polarity indicating the involvement of π→π⁎ transition. Kamlet-Taft and Catalan solvent parameters were used to analyze the effect of solvents on C504T and C521T molecules. The study reveals that both general solute-solvent interactions and specific interactions are operative in these two systems. The ground state dipole moment was estimated using Guggenheim's method and also by quantum mechanical calculations. The solvatochromic data were used to determine the excited state dipole moment (μ(e)). It is observed that dipole moment value of excited state (μ(e)) is higher than that of the ground state in both the laser dyes indicating that these dyes are more polar in nature in the excited state than in the ground state.

  2. Diffuse Reflectance Spectroscopy of Hidden Objects, Part I: Interpretation of the Reflection-Absorption-Scattering Fractions in Near-Infrared (NIR) Spectra of Polyethylene Films.

    Pomerantsev, Alexey L; Rodionova, Oxana Ye; Skvortsov, Alexej N

    2017-01-01

    Investigation of a sample covered by an interfering layer is required in many fields, e.g., for process control, biochemical analysis, and many other applications. This study is based on the analysis of spectra collected by near-infrared (NIR) diffuse reflectance spectroscopy. Each spectrum is a composition of a useful, target spectrum and a spectrum of an interfering layer. To recover the target spectrum, we suggest using a new phenomenological approach, which employs the multivariate curve resolution (MCR) method. In general terms, the problem is very complex. We start with a specific problem of analyzing a system, which consists of several layers of polyethylene (PE) film and underlayer samples with known spectral properties. To separate information originating from PE layers and the target, we modify the system versus both the number of the PE layers as well as the reflectance properties of the target sample. We consider that the interfering spectrum of the layer can be modeled using three components, which can be tentatively called transmission, absorption, and scattering contributions. The novelty of our approach is that we do not remove the reflectance and scattering effects from the spectra, but study them in detail aiming to use this information to recover the target spectrum.

  3. Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals.

    Pandey, Laxman; Doiron, Curtis; Sears, John S; Brédas, Jean-Luc

    2012-11-01

    Polymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated.

  4. Absorption,fluorescence and resonance Rayleigh scattering spectra of hydrophobic hydrogen bonding of eosin Y/Triton X-100 nanoparticles and their analytical applications

    2010-01-01

    In a weak acidic medium(pH 2.4-2.8),eosin Y molecules(H2L) could replace water molecules to associate with Triton X-100 to form hydrophobic hydrogen bonding complexes.These complexes could further aggregate to form nanoparticles through the squeezing action of the water phase and Van Der Waals force,resulting in changes in the absorption spectrum and fluorescence quenching of EY as well as the significant enhancement of resonance Rayleigh scattering.This enables the sensitive determination of Triton X-100 using the fading spectrophotometry,fluorescence quenching method and RRS method.Among them,the RRS method shows the highest sensitivity with a detection limit of 20.6 ng mL-1 for Triton X-100.The optimum experimental conditions and factors that affect the absorption,fluorescence and RRS spectra were tested.The effects of coexisting substances were investigated and the results showed good selectivity.Based on these results,new spectrophotometric methods,fluorescence quenching method and RRS method for the determination of Triton X-100,were established.The hydrogen bonding association of eosin Y with Triton X-100 and the formation of nanoparticles as well as their effects on related spectral characteristics were discussed utilizing infrared,transmission electron microscope technique and quantum chemical method.

  5. Study on the absorption and fluorescence and resonance Rayleigh scattering spectra of Cu (Ⅱ)-fluoroquinolone chelates with erythrosine and their applications

    2008-01-01

    In pH 4.2-5.0 Britton-Robinson buffer solution medium, fluoroquinolone antibiotics (FLQs), such as ciprofloxacin (CIP), norfloxacin (NOR), ofloxacin (OF), levofloxacin (LEV), lomefloxacin (LOM), and sparfloxacin (SPA), react with Cu (Ⅱ) to form chelate cations, which further bind with erythrosine to form the ion association complexes. They can result in the changes of the absorption spectra. Simultaneously, erythrosine fades obviously and the maximum fading wavelength is located at 526 nm. The fading reactions have high sensitivities. Thus, new spectrophotometries of determination for these drugs are developed. The ion-association reactions result in the quenching of fluorescence, which also have high sensitivities. The detection limits for six antibiotics are in the range of 7.1-12.2 μg·L-1. Furthermore, the reactions can result in the enhancement of resonance Rayleigh scattering (RRS). The maximum scattering peaks of six ion-association complexes are located at 566 nm, and there are two small RRS peaks at 333 nm and 287 nm. The detection limits for fluoroquinolone antibiotics are in the range of 1.70-3.10 μg·L-1 for RRS method. Among the above three methods, the RRS method has the highest sensitivity. In this work, we investigated the spectral characteristics of the absorption, fluorescence and RRS, the optimum conditions of the reactions, and the properties of the analytical chemistry. In addition, the mechanism of reactions were discussed by density function theory (DFT) and AM1 methods.

  6. Infrared, Raman, and ultraviolet absorption spectra and theoretical calculations and structure of 2,3,5,6-tetrafluoropyridine in its ground and excited electronic states

    Sheu, Hong-Li; Boopalachandran, Praveenkumar [Department of Chemistry, Texas A& M University, College Station, TX 77843-3255 (United States); Kim, Sunghwan [National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD 20894 (United States); Laane, Jaan, E-mail: laane@chem.tamu.edu [Department of Chemistry, Texas A& M University, College Station, TX 77843-3255 (United States)

    2015-07-29

    Highlights: • The structures of 2,3,5,6-tetrafluoropyridine for its S{sub 0} and S{sub 1}(π, π{sup ∗}) states have been calculated. • TFPy is rigidly planar in its ground electronic state, but is quasi-planar and floppy in S{sub 1}. • The barrier to planarity is 30 cm{sup −1} in the excited state. • The observed vibrational frequencies for both states agree well with the computations. • A ring-bending potential energy function for the S{sub 1}(π, π{sup ∗}) state was proposed. - Abstract: Infrared and Raman spectra of 2,3,5,6-tetrafluoropyridine (TFPy) were recorded and vibrational frequencies were assigned for its S{sub 0} electronic ground states. Ab initio and density functional theory (DFT) calculations were used to complement the experimental work. The lowest electronic excited state of this molecule was investigated with ultraviolet absorption spectroscopy and theoretical CASSCF calculations. The band origin was found to be at 35,704.6 cm{sup −1} in the ultraviolet absorption spectrum. A slightly puckered structure with a barrier to planarity of 30 cm{sup −1} was predicted by CASSCF calculations for the S{sub 1}(π, π{sup ∗}) state. Lower frequencies for the out-of-plane ring bending vibrations for the electronic excited state result from the weaker π bonding within the pyridine ring.

  7. Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals

    Pandey, Laxman

    2012-01-01

    Polymers with low optical gaps are of importance to the organic photovoltaics community due to their potential for harnessing a large portion of the solar energy spectrum. The combination along their backbones of electron-rich and electron-deficient fragments contributes to the presence of low-lying excited states that are expected to display significant charge-transfer character. While conventional hybrid functionals are known to provide unsatisfactory results for charge-transfer excitations at the time-dependent DFT level, long-range corrected (LRC) functionals have been reported to give improved descriptions in a number of systems. Here, we use such LRC functionals, considering both tuned and default range-separation parameters, to characterize the absorption spectra of low-optical-gap systems of interest. Our results indicate that tuned LRC functionals lead to simulated optical-absorption properties in good agreement with experimental data. Importantly, the lowest-lying excited states (excitons) are shown to present a much more localized nature than initially anticipated. © 2012 the Owner Societies.

  8. Assessment of the coherent potential approximation for the absorption spectra of a one-dimensional Frenkel exciton system with a Gaussian distribution of fluctuations in the optical transition frequency

    Boukahil, A.; Avgin, I.; Huber, D. L.

    2015-01-01

    We investigate the accuracy of the coherent potential approximation (CPA) for the optical absorption spectra of a one-dimensional Frenkel exciton system with nearest-neighbor interactions and a Gaussian distribution of fluctuations in the optical transition frequency (diagonal Gaussian disorder). Our earlier studies have established that the CPA gives highly accurate results for the integral of the density of states of this system. In this paper we compare the CPA results for the normalized optical absorption with the finite-array calculations of Schreiber and Toyozawa and Schreiber for the same model. It is found that the CPA results for the absorption are in good agreement with their findings. It is pointed out that an expansion of the density of states in terms of the eigenstates of the ideal (no disorder) array contains a term proportional to the normalized absorption. Since the density of states is accurately approximated by the CPA, the presence of this term explains the success of the CPA in reproducing the absorption spectra. Our findings support the use of the Gaussian disorder model to interpret the absorption spectra of one and quasi-one dimensional exciton systems.

  9. Study on the absorption and fluorescence and resonance Rayleigh scattering spectra of Cu (II)-fluoroquinolone chelates with erythrosine and their applications

    2008-01-01

    In pH 4.2-5.0 Britton-Robinson buffer solution medium, fluoroquinolone antibiotics (FLQs), such as ciprofloxacin (CIP), norfloxacin (NOR), ofloxacin (OF), levofloxacin (LEV), lomefloxacin (LOM), and sparfloxacin (SPA), react with Cu (II) to form chelate cations, which further bind with erythrosine to form the ion association complexes. They can result in the changes of the absorption spectra. Simultane- ously, erythrosine fades obviously and the maximum fading wavelength is located at 526 nm. The fad- ing reactions have high sensitivities. Thus, new spectrophotometries of determination for these drugs are developed. The ion-association reactions result in the quenching of fluorescence, which also have high sensitivities. The detection limits for six antibiotics are in the range of 7.1-12.2 μg·L?1. Furthermore, the reactions can result in the enhancement of resonance Rayleigh scattering (RRS). The maximum scattering peaks of six ion-association complexes are located at 566 nm, and there are two small RRS peaks at 333 nm and 287 nm. The detection limits for fluoroquinolone antibiotics are in the range of 1.70 -3.10 μg·L?1 for RRS method. Among the above three methods, the RRS method has the highest sen- sitivity. In this work, we investigated the spectral characteristics of the absorption, fluorescence and RRS, the optimum conditions of the reactions, and the properties of the analytical chemistry. In addi- tion, the mechanism of reactions were discussed by density function theory (DFT) and AM1 methods.

  10. Environmentally friendly Zn0.75Cd0.25S/PVA heterosystem nanocomposite: UV-stimulated emission and absorption spectra

    Imam, N. G.; Mohamed, Mohamed Bakr

    2016-02-01

    Zn0.75Cd0.25S nanoparticles prepared at different temperatures were composited with polyvinyl alcohol for functionalization it in wide spectrum of applications such as in photocatalysis. The nanostructure of the Zn0.75Cd0.25S mother phase is confirmed by X-ray diffraction in addition to absorption and fluorescence spectra. UV/VIS. measurements show that, the transmittance coefficient of Zn0.75Cd0.25S/PVA nanocomposite is lesser than that of pure PVA by 0.33% and varies upon increasing the preparation temperature; reaching a maximum value for the sample prepared at 300 °C. It was found that the optical band gap tunes with annealing temperature which, in turns, with particle size. The refractive index of the Zn0.75Cd0.25S/PVA nanocomposite films decrease with increasing wavelength and saturates at high wavelengths. The optical conductivity increases with increasing photon energy which may be due to the excitation of electrons by photon energy. The optical conductivity of Zn0.75Cd0.25S/PVA nanocomposite is lesser than that of pure PVA and it decreases as the preparation temperature of Zn0.75Cd0.25S nanoparticles in PVA matrix increases which could be related to the decrease in the extinction coefficient and the density of localized states in the gap. Abroad peak deconvoluted, by Gaussian fitting function, into two violet and blue colors was observed in the fluorescence spectra under UV light irradiation. The two emission bands are attributed to band edge emission and neutral oxygen vacancies respectively. Analysis of fluorescence (FL) spectra reveals quenching in FL intensity and a peak shifting towards the lower wavelength side with increasing the preparation temperature of the mother phase. The results suggest that the 200 °C Zn0.75Cd0.25S/PVA nanocomposites have been regarded as a promising candidate in many technical fields, such as photocatalytic hydrogen production and/or photocatalytic degradation of organic dyes under UV irradiation due to its high optical

  11. Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins.

    Fransson, Thomas; Saue, Trond; Norman, Patrick

    2016-05-10

    The influences of group 12 (Zn, Cd, Hg) metal-substitution on the valence spectra and phosphorescence parameters of porphyrins (P) have been investigated in a relativistic setting. In order to obtain valence spectra, this study reports the first application of the damped linear response function, or complex polarization propagator, in the four-component density functional theory framework [as formulated in Villaume et al. J. Chem. Phys. 2010 , 133 , 064105 ]. It is shown that the steep increase in the density of states as due to the inclusion of spin-orbit coupling yields only minor changes in overall computational costs involved with the solution of the set of linear response equations. Comparing single-frequency to multifrequency spectral calculations, it is noted that the number of iterations in the iterative linear equation solver per frequency grid-point decreases monotonously from 30 to 0.74 as the number of frequency points goes from one to 19. The main heavy-atom effect on the UV/vis-absorption spectra is indirect and attributed to the change of point group symmetry due to metal-substitution, and it is noted that substitutions using heavier atoms yield small red-shifts of the intense Soret-band. Concerning phosphorescence parameters, the adoption of a four-component relativistic setting enables the calculation of such properties at a linear order of response theory, and any higher-order response functions do not need to be considered-a real, conventional, form of linear response theory has been used for the calculation of these parameters. For the substituted porphyrins, electronic coupling between the lowest triplet states is strong and results in theoretical estimates of lifetimes that are sensitive to the wave function and electron density parametrization. With this in mind, we report our best estimates of the phosphorescence lifetimes to be 460, 13.8, 11.2, and 0.00155 s for H2P, ZnP, CdP, and HgP, respectively, with the corresponding transition

  12. Temperature dependent ozone absorption cross section spectra measured with the GOME-2 FM3 spectrometer and first application in satellite retrievals

    W. Chehade

    2012-10-01

    Full Text Available The Global Ozone Monitoring Experiment (GOME-2 Flight Model (FM absorption cross section spectra of ozone were measured under representative atmospheric conditions in the laboratory setup at temperatures between 203 K and 293 K in the wavelength range of 230–790 nm at a medium spectral resolution of 0.24 to 0.54 nm. Since the exact ozone amounts were unknown in the gas flow system used, the measured ozone cross sections were required to be scaled to absolute cross section units using published literature data. The Hartley, Huggins and Chappuis bands were recorded simultaneously and their temperature dependence is in good agreement with previous studies (strong temperature effect in the Huggins band and weak in the Hartley and Chappuis bands. The overall agreement of the GOME-2 FM cross sections with the literature data is well within 3%. The total ozone column retrieved from the GOME-2/MetOp-A satellite using the new cross section data is within 1% compared to the ozone amounts retrieved routinely from GOME-2.

  13. Strain and temperature dependent absorption spectra studies for identifying the phase structure and band gap of EuTiO3 perovskite films.

    Jiang, Kai; Zhao, Run; Zhang, Peng; Deng, Qinglin; Zhang, Jinzhong; Li, Wenwu; Hu, Zhigao; Yang, Hao; Chu, Junhao

    2015-12-21

    Post-annealing has been approved to effectively relax the out-of-plane strain in thin films. Epitaxial EuTiO3 (ETO) thin films, with and without strain, have been fabricated on (001) LaAlO3 substrates by pulsed laser deposition. The absorption and electronic transitions of the ETO thin films are investigated by means of temperature dependent transmittance spectra. The antiferrodistortive phase transition can be found at about 260-280 K. The first-principles calculations indicate there are two interband electronic transitions in ETO films. Remarkably, the direct optical band gap and higher interband transition for ETO films show variation in trends with different strains and temperatures. The strain leads to a band gap shrinkage of about 240 meV while the higher interband transition an expansion of about 140 meV. The hardening of the interband transition energies in ETO films with increasing temperature can be attributed to the Fröhlich electron-phonon interaction. The behavior can be linked to the strain and low temperature modified valence electronic structure, which is associated with rotations of the TiO6 octahedra.

  14. Technical Note: Recipe for monitoring of total ozone with a precision of around 1 DU applying mid-infrared solar absorption spectra

    M. Schneider

    2008-01-01

    Full Text Available Mid-infrared solar absorption spectra recorded by a state-of-the-art ground-based FTIR system have the potential to provide precise total O3 amounts. The currently best-performing retrieval approaches use a combination of small and broad spectral O3 windows between 780 and 1015 cm−1. We show that for these approaches the uncertainties of the temperature profile are by far the major error sources. We demonstrate that a joint optimal estimation of temperature and O3 profiles widely eliminates this error. The improvements are documented by an extensive theoretical error estimation. Our results suggest that mid-infrared FTIR measurements can provide total O3 amounts with a precision of around 1 DU, placing this method among the most precise ground-based O3 monitoring techniques. We recapitulate the requirements on the instrumental hardware and on the retrieval that are needed to achieve this high precision.

  15. Infrared absorption spectra of the CO(2)/H(2)O complex in a cryogenic nitrogen matrix--detection of a new bending frequency.

    Zhang, Xu; Sander, Stanley P

    2011-09-08

    Infrared absorption spectra have been measured for the mixture of CO(2) and H(2)O in a cryogenic nitrogen matrix. The 1:1 CO(2)/H(2)O complex has been observed. Each structure of this complex should have two bending frequencies corresponding to the CO(2) fundamental bending mode (ν(2)). In this work, three bending frequencies corresponding to the CO(2) fundamental bending mode (ν(2)) have been detected; one of them at 660.3 cm(-1) is reported here for the first time. This finding helps confirm the existence of two structures for this complex. A new feature attributed to a CO(2) and H(2)O complex is observed at 3604.4 cm(-1) and is tentatively assigned to the CO(2)/H(2)O complex band corresponding to the CO(2) combination mode (ν(3) + 2ν(2)). In addition, a band that belongs to a CO(2) and H(2)O complex is detected at 3623.8 cm(-1) for the first time and is tentatively assigned to the (CO(2))(2)/H(2)O complex band corresponding to the symmetric stretching mode (ν(1)) of H(2)O.

  16. Electromeric effect of substitution at 6th position in 2-(Furan-2-yl)-3-hydroxy-4 H-chromen-4-one (FHC) on the absorption and emission spectra

    Manisha Bansal; Ranbir Kaur

    2015-03-01

    Five 3-Hydroxychromones (3HCs), namely, 2-(furan-2-yl)-3-hydroxy-4H-chromen-4-one (FHC) and its four derivatives by substitution of -CH3, -OH, -NO2 and -Cl at 6th position were synthesized from their corresponding 2’-hydroxyacetophenone and furan-2-carboxaldehyde. Various spectral transitions of all these 3-hydroxychromones (3-HCs) have been assigned by interpreting their absorption spectra in cyclohexane, acetonitrile and methanol. It has been shown that the electromeric effects of substitution at 2nd and 6th positions on the 2–3 double bond in `C’ ring are similar but the effect on the double bond of 4-carbonyl group is opposite. It has been found that the substitution at 2nd position changes mainly the electron density directly at the 4-carbonyl group and substitution at 6th position changes the electron density of the `C’ ring, changing the overall dipole moment of the molecule, which in turn changes the electron density at the 4-carbonyl group. Emission spectral studies showed that the increase and decrease in dipole moment by substitution at 6th position with electron withdrawing group like NO2 and electron donating group like -CH3 and -OH, stabilizes and destabilizes the N* state in the polar solvents respectively

  17. Infrared Absorption Spectra, Radiative Efficiencies, and Global Warming Potentials of Newly-Detected Halogenated Compounds: CFC-113a, CFC-112 and HCFC-133a

    Maryam Etminan

    2014-07-01

    Full Text Available CFC-113a (CF3CCl3, CFC-112 (CFCl2CFCl2 and HCFC-133a (CF3CH2Cl are three newly detected molecules in the atmosphere that are almost certainly emitted as a result of human activity. It is important to characterise the possible contribution of these gases to radiative forcing of climate change and also to provide information on the CO2-equivalence of their emissions. We report new laboratory measurements of absorption cross-sections of these three compounds at a resolution of 0.01 cm−1 for two temperatures 250 K and 295 K in the spectral range of 600–1730 cm−1. These spectra are then used to calculate the radiative efficiencies and global warming potentials (GWP. The radiative efficiencies are found to be between 0.15 and 0.3 W∙m−2∙ppbv−1. The GWP for a 100 year time horizon, relative to carbon dioxide, ranges from 340 for the relatively short-lived HCFC-133a to 3840 for the longer-lived CFC-112. At current (2012 concentrations, these gases make a trivial contribution to total radiative forcing; however, the concentrations of CFC-113a and HCFC-133a are continuing to increase. The 2012 CO2-equivalent emissions, using the GWP (100, are estimated to be about 4% of the current global CO2-equivalent emissions of HFC-134a.

  18. Correlation of O (1s) and Fe (2p) near edge x-ray absorption fine structure spectra and electrical conductivity of La1-xSrxFe0.75Ni0.25O3-δ

    Erat, Selma; Braun, Artur; Ovalle, Alejandro; Piamonteze, Cinthia; Liu, Zhi; Graule, Thomas; Gauckler, Ludwig J.

    2009-10-01

    A-site substitution of La3+ by Sr2+ in polaron conducting ABO3-type perovskite La1-xSrxFe0.75Ni0.25O3-δ causes oxidation of Fe3+ toward Fe4+ and formation of conducting electron holes, as evidenced by Fe (2p) and O (1s) near edge x-ray absorption fine structure spectra. Hole doping is reflected by linear variation of the prepeak ratio eg(↑)/[t2g(↓)+eg(↓)] of oxygen spectra, along with increased conductivity. The significant increase in conductivity due to NiO doping in La1-xSrxFeO3-δ is caused by increased overlap between Fe (3d) and O (2p) and charge transfer from the O (2p) to the Ni (3d) states, as concluded from near edge x-ray absorption fine structure spectra and ligand field multiplet calculations.

  19. 六硼化钙纳米粉末的吸收光谱研究%Absorption spectra of calcium hexaboride nanopowders

    梁丽梅; 张琳; 闵光辉

    2009-01-01

    Calcium hexaboride (CAB6) nanopowder was prepared by low temperature chemical reaction of CaCl2 and NaBH4. Xray powder diffraction pattern indicated the formation of CaB6 crystal, the field emission scanning dectron microscope (FESEM) image showed that CaB6 nanopowder was agglomerated with cubic crystals with grain size of ~ 80 nm. HRTEM photographs indicated that the nanoparticles were single-crystal corresponding to the FESEM and XRD results, and the CaB6 crystal consisted well crystallized CaB6 core and thin amorphous shell (4 ~ 5 nm). Fourier transform Infrared (FTIR) and Ultraviolet-Visible-Ncer Infrared (UV-VIS-NIS) spectra were investigated to characterize optical properties of CaB6 nanopowder, compared with micrometer CaB6 powders. Compared with the weak absorption bands of micron-powder, obvious Einstein shift and band broadening occurred in nanopowder spectrum, which was thought to be related to lattice expansion and nanometer effect. UV-VIS-NIS spectrum showed that CaB6 nanopowder could absorb ultraviolet rays and the absorption peaks exist blue shift of spectrum, compared with micron powder. In conclusion, CaB6 nanopowder showed absorbency within all the detected regions in FTIR and UV-VIS-NIS spectra, especially to the infrared.%采用CaCl2 and NaBH4为原料低温合成CaB6纳米粉末.X射线衍射结果表明生成了CaB6晶体.场发射扫描电镜(FESEM)观测到粉末由接近立方体的平均粒径为80nm的小晶粒组成,有轻微团聚现象.高分辨透射电镜(FIR-TEM)表明纳米颗粒为单晶,这一发现与XRD和FESEM的结果相对应,且观察到晶体是以结晶良好的CaB6为芯,外面包覆着厚约4~5 nm的非晶层.CaB6纳米粉末的光学性能是通过傅立叶红外光谱和紫外-可见-近红外光谱来表征的,同时做CaB6微米粉末的光谱用以比较.与微米粉末仅有微弱的吸收带相比,纳米粉末的光谱出现明显的宽化和红移现象,这与晶格膨胀和纳米效应有关.紫外-可

  20. Effects of ionic liquid [bmim][PF6] on absorption spectra and reaction kinetics of the duroquinone triplet state in acetonitrile.

    Zhu, Guanglai; Wu, Guozhong; Sha, Maolin; Long, Dewu; Yao, Side

    2008-04-10

    The transient absorption spectra and photoinduced electron-transfer process of duroquinone (DQ) in mixed binary solutions of ionic liquid (IL) [bmim][PF6] and acetonitrile (MeCN) have been investigated by laser photolysis at an excitation wavelength of 355 nm. A spectral blue shift of 3DQ* was observed in the IL/MeCN mixtures compared to MeCN. At lower VIL(volume fraction of IL), the interaction between DQ and the solvent is dominant, and the decay rate constant (kobs) of 3DQ* increases steadily with the increasing of VIL; to the contrary, at higher VIL, the network structures due to the hydrogen bond and viscosity are dominant, and the decay rate constant decreases obviously with increasing VIL. A critical point (turnover) was observed at VIL = approximately 0.30. The dependence of the observed growth rate (kgr) of the photoinduced electron-transfer (PET) products on VIL is complex and shows a special change; kgr first decreases with increasing VIL, then increases, and finally decreases slowly with further increasing of VIL. It is speculated that the PET process in the mixture can be affected by factors including the local structure and the reorganization energy of the solvent and salt and cage effects. The change of local structure of [bmim][PF6]/MeCN is supported by following the steady-state fluorescence behavior of the mixture, in combination with the molecular dynamics simulation of the thermodynamic property. The results revealed that the degree of self-aggregation of monomeric cations (bmim+) to associated forms increases with increasing VIL. This is in good agreement with the laser photolysis results for the same solutions.

  1. Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time Dependent Density Functional Theory Calculations

    Halasinski, Thomas M.; Weisman, Jennifer L.; Lee, Timothy J.; Salama, Farid; Head-Gordon, Martin; Kwak, Dochan (Technical Monitor)

    2002-01-01

    We present a full experimental and theoretical study of an interesting series of polycyclic aromatic hydrocarbons, the oligorylenes. The absorption spectra of perylene, terrylene and quaterrylene in neutral, cationic and anionic charge states are obtained by matrix-isolation spectroscopy in Ne. The experimental spectra are dominated by a bright state that red shifts with growing molecular size. Excitation energies and state symmetry assignments are supported by calculations using time dependent density functional theory methods. These calculations also provide new insight into the observed trends in oscillator strength and excitation energy for the bright states: the oscillator strength per unit mass of carbon increases along the series.

  2. Quenching of singlet oxygen by natural and synthetic antioxidants and assessment of electronic UV/Visible absorption spectra for alleviating or enhancing the efficacy of photodynamic therapy

    Kaneez Fatima

    2016-02-01

    Full Text Available Photodynamic therapy (PDT is one of the methods involved in cancer therapy exploiting singlet oxygen as a weapon to kill cancer cells. Singlet oxygen, a bizarre reactive oxygen species as it is not related to electron transfer to O2 but it is one of the most active intermediate involved in biochemical reactions as it directly reacts with all the major macromolecules like DNA, protein, lipids etc, various photosensitized oxidations and in the photodegradation of dyes and polymers. Recent studies about the usage of antioxidant along with the photo-sensitizer involved in photodynamic therapy have shown concentration- dependent dual behavior like usually it retards the efficacy of PDT but at a higher dose mostly, it actually enhances the damaging effect of PDT. The natural and synthetic antioxidants are being used in our day to day life in order to increase the shelf life of various food ingredients and processed foods. In this paper, we have compared natural and synthetic antioxidants along with the known singlet oxygen quencher (DABCO in order to understand the quenching potential of singlet oxygen (1O2 which is lowest electronically excited state of molecular oxygen. The singlet oxygen can be artificially generated through various methods such as sunlight, phosphate, ozonides, NaOCl and H2O2 etc. We have studied the mechanisms of the few antioxidant effects on the bleaching of RNO linked with the energy decay of 1O2 produced by the Mallet reaction (H2O2+HOCl and #8200; and #8594; and #8200;HCl+H2O+1O2. beta-Carotene, and #945;-Tocopherol, Ascorbic acid and Quercetin exhibited best dose-dependent singlet quenching ranging from 92.3 to 56.5 % at 100 and #956;M among others. Overall singlet oxygen is a major concern of light-related properties so we have analyzed the theoretical aspect of electronic UV/visible absorption spectra of the antioxidants studied through ZINDO CI semi-empirical Hamiltonian method. We have compared only the first singlet

  3. Direct deconvolution of two-state pump-probe x-ray absorption spectra and the structural changes in a 100 ps transient of Ni(II)-tetramesitylporphyrin.

    Della-Longa, S.; Chen, L. X.; Frank, P.; Hayakawa, K.; Hatada, K.; Benfatto, M.; Chemical Sciences and Engineering Division; Univ. dell' Aquila; Lab. Nazionali di Frascati; Northwestern Univ.; Stanford Univ.; Museo storico della Fisica e Centro Studi e Ricerche

    2009-05-04

    Full multiple scattering (FMS) Minuit XANES (MXAN) has been combined with laser pump-probe K-edge X-ray absorption spectroscopy (XAS) to determine the structure of photoexcited Ni(II)tetramesitylporphyrin, Ni(II)TMP, in dilute toluene solution. It is shown that an excellent simulation of the XANES spectrum is obtained, excluding the lowest-energy bound-state transitions. In ground-state Ni(II)TMP, the first-shell and second-shell distances are, respectively, d(Ni-N) = (1.93 {+-} 0.02) {angstrom} and d(Ni-C) = (2.94 {+-} 0.03) {angstrom}, in agreement with a previous EXAFS result. The time-resolved XANES difference spectrum was obtained from the spectra of Ni(II)TMP in its photoexcited T{sub 1} state and its ground state, S{sub 0}. The XANES difference spectrum has been analyzed to obtain both the structure and the fraction of the T{sub 1} state. If the T{sub 1} fraction is kept fixed at the value (0.37 {+-} 0.10) determined by optical transient spectroscopy, a 0.07 {angstrom} elongation of the Ni-N and Ni-C distances [d(Ni-N) and d(Ni-C)] is found, in agreement with the EXAFS result. However, an evaluation of both the distance elongation and the T{sub 1} fraction can also be obtained using XANES data only. According to experimental evidence, and MXAN simulations, the T{sub 1} fraction is (0.60 {+-} 0.15) with d(Ni-N) = (1.98 {+-} 0.03) {angstrom} (0.05 {angstrom} elongation). The overall uncertainty of these results depends on the statistical correlation between the distances and T{sub 1} fraction, and the chemical shift of the ionization energy because of subtle changes of metal charge between the T{sub 1} and S{sub 0} states. The T{sub 1} excited-state structure results, independently obtained without the excited-state fraction from optical transient spectroscopy, are still in agreement with previous EXAFS investigations. Thus, full multiple scattering theory applied through the MXAN formalism can be used to provide structural information, not only on the ground

  4. Theoretical study of photophysical properties of 1,4-dihydropyrrolo[3,2-b]pyrrole-cored branched molecules with thienylenevinylene arms toward broad absorption spectra for solar cells.

    Tang, Shanshan; Tang, Binbin; Liang, Dadong; Chen, Guang; Jin, Ruifa

    2013-09-01

    A series of oligo(thienylenevinylene) derivatives with 1,4-dihydropyrrolo[3,2-b]pyrrole as core has been investigated at the PBE0/6-31G(d) and the TD-PBE0/6-31+G(d,p) levels to design materials with high performances such as broad absorption spectra and higher balance transfer property. The results show that position and amount of arm affect the electronic density contours of frontier molecular orbitals significantly. The molecule with four arms owns the narrowest energy gap and the largest maximum absorption wavelength, and the molecule with two arms in positions a and c has the broadest absorption region among the designed molecules. Calculated reorganization energies of the designed molecules indicate that the molecules with two arms can be good potential ambipolar transport materials under proper operating conditions.

  5. Optical and FT Infrared Absorption Spectra of 3d Transition Metal Ions Doped in NaF-CaF2-B2O3 Glass and Effects of Gamma Irradiation

    F. H. A. Elbatal

    2014-01-01

    Full Text Available Combined optical and FTIR spectroscopy has been employed to investigate the undoped NaF-CaF2-B2O3 glass together with samples containing 0.2% dopant of 3d TM ions before and after gamma irradiation. The optical spectrum of the undoped glass reveals strong UV absorption with two peaks which are related to unavoidable trace iron impurity within the raw materials. Upon gamma irradiation, an induced visible broad band centered at 500 nm is resolved and is related to B-O hole center or nonbridging oxygen hole center. TMs-doped samples exhibit characteristic absorption due to each respective TM ion but with faint colors. Gamma irradiation of TMs-doped samples reveals the same induced visible band at 500–510 nm in most samples except CuO and Cr2O3-doped glasses. Infrared absorption spectra reveal characteristic vibrational bands due to triangular and tetrahedral borate groups. The introduction of NaF and CaF2 modifies the borate network forming BO3F tetrahedra. The introduction of 3d TMs as dopants did not make any obvious changes in the FTIR spectra due to their low content (0.2%. Gamma irradiation causes only minor variations in the intensities of the characteristic IR borate bands while the bands at about 1640 cm−1 and 3450 cm−1 reveal distinct growth in most samples.

  6. Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study

    Frimand, Kenneth; Bohr, Henrik; Jalkanen, Karl J.;

    2000-01-01

    at the density functional theory level using the B3LYP functional with the 6-31G* basis set. The Hessians and atomic polar tensors and atomic axial tensors were all calculated at the B3LYP/6-31G* level of theory. An important result is the method of treating solvent effects by both adding explicit water....... The calculated VA and VCD spectra of this conformer are in better agreement with experimentally measured VA and VCD spectra previously reported. (C) 2000 Elsevier Science B.V. All rights reserved....

  7. Hypersensitivity in the 4f-4f absorption spectra of tris (acetylacetonato) neodymium(III) complexes with imidazole and pyrazole in non-aqueous solutions. Effect of environment on hypersensitive transitions

    Ansari, Anees A.; Ilmi, Rashid [Department of Chemistry, Jamia Millia Islamia, New Delhi 110025 (India); Iftikhar, K., E-mail: kiftikhar.ch@jmi.ac.in [Department of Chemistry, Jamia Millia Islamia, New Delhi 110025 (India)

    2012-01-15

    The optical absorption spectra of [Nd(acac){sub 3}(H{sub 2}O){sub 2}].H{sub 2}O, [Nd(acac){sub 3}(im){sub 2}] and [Nd(acac){sub 3}(pz){sub 2}] (where acac is the anion of acetylacetone, im is imidazole and pz is pyrazole) complexes in the visible region have been analyzed. The transition {sup 4}G{sub 5/2} <- {sup 4}I{sub 9/2} located near the middle of the visible region (17,500 cm{sup -1}) is hypersensitive. Its behavior is in sharp contrast to many other typically weak and consistently unvaried, normal 4f-4f transitions. It is overlapped by a less intense transition {sup 2}G{sub 7/2} <- {sup 4}I{sub 9/2}. The band shapes of the hypersensitive transition show remarkable changes on passing from aqueous solution to various non-aqueous solutions, which is the result of changes in the environment about the Nd(III) ion in the various solutions and suggests coordination of a solvent molecules. Pyridine has been found especially effective in promoting 4f-4f electric-dipole intensity. The DMSO invades the complexes and replaces the water molecules and heterocyclic amines from the coordination sphere. Two DMSO molecules coordinate and the complexes acquire similar structure, [Nd(acac){sub 3}(DMSO){sub 2}] in solution. The oscillator strength and the band shape of the hypersensitive transition of all the complexes remains the same in this solvent. The IR spectra and the NMR spectra of the complexes have also discussed. - Highlights: > Structurally similar eight-coordinate complexes of neodymium are synthesized. > The 4f-4f absorption spectra are investigated in non-aqueous solvents. > Methanol, isopropanol and acetonitrile are coordinating solvents. > Pyridine and DMSO are coordinating solvents by replacing the ancillary ligands. > Pyridine is most effective in promoting the 4f-4f intensity.

  8. UV absorption spectra, kinetics and mechanisms of the self-reaction of CHF2O2 radicals in the gas phase at 298-K

    Nielsen, O.J.; Ellermann, T.; Bartkiewicz, E.

    1992-01-01

    The ultraviolet-absorption spectrum and the self-reaction of CHF2O2 radicals have been studied in the gas phase at 298 K using the pulse radiolysis technique and long-pathlength Fourier transform infrared spectroscopy. Absorption cross sections were quantified over the wavelength range 220-280 nm....... The measured cross section near the absorption maximum was sigma(CHF2O2)(240 nm) = (2.66 +/- 0.46) x 10(-18) cm2 molecule-1. The absorption cross section data were used to derive the observed self-reaction rate constant for the reaction CHF2O2 + CHF2O2 --> products, defined as d[R]/dt = 2k(1obs)[CHF2O2]2, k(1......obs) = (5.0 +/- 0.7) x 10(-12) cm3 molecule-1 s-1 (+/- 2-sigma). The only carbon-containing product observed by FTIR spectroscopy was FC(O)F. These results are discussed with respect to previous studies of peroxy radicals....

  9. Absorption Spectra of the 4f Electron Transitions of the Nd,Ho and and Er Complexes with 1—Cyclopyropyl—6—fluoro—1,4—dihydro—7—(4—ethyl—1—piperazinyl)—4—oxo—3—quinoline Carboxylic Acid

    NaiXingWANG; XiuQinXU; 等

    2002-01-01

    The absorption spectra of the neodymium,holmium and erbium complexes with 1-cyclopropyl-6-fluoro-1,4-dihydro-7-(4-ethyl-1-piperazimyl)-4-oxo-3-quinoline carboxylic acid hydrochloride in the presence of TX-100 have been shown. The characteristic absorption bands of the 4f electron transitions of the complexes are enhanced markedly.

  10. Absorption Spectra of the 4f Electron Transitions of the Nd, Ho and and Er Complexes with 1-Cyclopyropyl-6-fluoro-1,4-dihydro-7-(4-ethyl-1-piperazin yl)-4-oxo-3-quinoline Carboxylic Acid Hydrochloride in the Presence of TX-100

    2002-01-01

    The absorption spectra of the neodymium, holmium and erbium complexes with l-cyclopropyl-6-fluoro-l,4-dihydro-7-(4-ethyl-l-piperazinyl)-4-oxo-3-quinoline carboxylic acid hydrochloride in the presence of TX-100 have been shown. The characteristic absorption bands of the 4f electron transitions of the complexes are enhanced markedly.

  11. LDA+DMFT calculations of X-ray absorption and x-ray circular dichroism spectra: Role of valence-band correlations

    Sipr, Ondrej; Simunek, Antonin [Institute of Physics AS CR, Cukrovarnicka 10, Prague (Czech Republic); Minar, Jan; Ebert, Hubert [Universitaet Muenchen (Germany)

    2010-07-01

    L{sub 2,3}-edge XAS and XMCD spectra of 3d elements are calculated via a self-consistent LDA+DMFT method (including thus valence-band correlations). It is found that the asymmetry of the calculated XAS white lines increases upon inclusion of the correlations for Fe and Co but not for Ni. The change in the height of the L{sub 3} and L{sub 2} peaks in the XMCD spectra is in a good agreement with the change of the orbital magnetic moment caused by adding the valence-band correlations. As a whole, adding valence-band correlations improves the agreement between the theory and experiment but visible differences still remain. Therefore, a core hole is additionally accounted for via the final state approximation and the impact of such a procedure is assessed.

  12. Theoretical and experimental study of high-magnetic-field XMCD spectra at the L2,3 absorption edges of mixed-valence rare-earth compounds

    Kotani, Akio; Matsuda, Yasuhiro H.; Nojiri, Hiroyuki

    2009-11-01

    X-ray magnetic circular dichroism(XMCD) spectra at the L2,3 edges of mixed-valence rare-earth compounds in high magnetic fields are studied both theoretically and experimentally. The theoretical study is based on a new framework proposed recently by Kotani. The Zeeman splitting of 4f states, the mixed-valence character of 4f states, and the 4f-5d exchange interaction are incorporated into a single impurity Anderson model. New XMCD experiments in high magnetic fields up to 40 T are carried out for the mixed-valence compounds EuNi2(Si0.18Ge0.82)2 and YbInCu4 by using a miniature pulsed magnet, which was developed recently by Matsuda et al. The XMCD data are taken at 5 K by transmission measurements for incident X-rays with ± helicities at BL39XU in SPring-8. After giving a survey on recent developments in the theory of XMCD spectra for mixed-valence Ce and Yb compounds, we calculate the XMCD spectra of YbInCu4 at the field-induced valence transition around 32 T by applying the recent theoretical framework and by newly introducing at 32 T a discontinuous change in the Yb 4f level and that in the hybridization strength between the Yb 4f and conduction electrons. The calculated results are compared with the experimental ones.

  13. Relation of molecular structure to Franck-Condon bands in the visible-light absorption spectra of symmetric cationic cyanine dyes.

    Lin, Katrina Tao Hua; Silzel, John W

    2015-05-05

    A Franck-Condon (FC) model is used to study the solution-phase absorbance spectra of a series of seven symmetric cyanine dyes having between 22 and 77 atoms. Electronic transition energies were obtained from routine visible-light absorbance and fluorescence emission spectra. Harmonic normal modes were computed using density functional theory (DFT) and a polarizable continuum solvent model (PCM), with frequencies corrected using measured mid-infrared spectra. The model predicts the relative energies of the two major vibronic bands to within 5% and 11%, respectively, and also reproduces structure-specific differences in vibronic band shapes. The bands themselves result from excitation of two distinct subsets of normal modes, one with frequencies between 150 and 625cm(-1), and the other between 850 and 1480cm(-1). Vibronic transitions excite symmetric in-plane bending of the polymethine chain, in-plane bends of the polymethine and aromatic C-H bonds, torsions and deformations of N-alkyl substituents, and in the case of the indocyanines, in-plane deformations of the indole rings. For two dyes, the model predicts vibronic coupling into symmetry-breaking torsions associated with trans-cis photoisomerization.

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

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

    2003-01-01

    . DFT Becke3LYP/6-31G* theory has been used to determine the geometry, Hessian, atomic polar tensors (APT), and atomic axial tensors (AAT), and the electric dipole-electric dipole polarizability derivatives (EDEDPD), which are required for us to simulate the VA, VCD, and Raman spectra. The electric...... dipole-magnetic dipole polarizability derivatives (EDMDPD) and the electric dipole-electric cluadrapole polarizability derivatives (EDEQPD) have been calculated at the RHF/6-31G* level of theory, The VA, VCD, Raman, and ROA spectral simulations for the various isotoporners are compared...

  15. Atmospheric lifetimes, infrared absorption spectra, radiative forcings and global warming potentials of NF3 and CF3CF2Cl (CFC-115)

    Totterdill, Anna; Kovács, Tamás; Feng, Wuhu; Dhomse, Sandip; Smith, Christopher J.; Gómez-Martín, Juan Carlos; Chipperfield, Martyn P.; Forster, Piers M.; Plane, John M. C.

    2016-09-01

    Fluorinated compounds such as NF3 and C2F5Cl (CFC-115) are characterised by very large global warming potentials (GWPs), which result from extremely long atmospheric lifetimes and strong infrared absorptions in the atmospheric window. In this study we have experimentally determined the infrared absorption cross sections of NF3 and CFC-115, calculated the radiative forcing and efficiency using two radiative transfer models and identified the effect of clouds and stratospheric adjustment. The infrared cross sections are within 10 % of previous measurements for CFC-115 but are found to be somewhat larger than previous estimates for NF3, leading to a radiative efficiency for NF3 that is 25 % larger than that quoted in the Intergovernmental Panel on Climate Change Fifth Assessment Report. A whole atmosphere chemistry-climate model was used to determine the atmospheric lifetimes of NF3 and CFC-115 to be (509 ± 21) years and (492 ± 22) years, respectively. The GWPs for NF3 are estimated to be 15 600, 19 700 and 19 700 over 20, 100 and 500 years, respectively. Similarly, the GWPs for CFC-115 are 6030, 7570 and 7480 over 20, 100 and 500 years, respectively.

  16. Crystal field analysis of the absorption spectra and electron phonon interaction in Ca3Sc2Ge3O12:Ni2+

    Brik, M. G.

    2006-04-01

    Exchange charge model of crystal field [B.Z. Malkin, in: A.A. Kaplyanskii, B.M. Macfarlane (Eds.), Spectroscopy of Solids Containing Rare-earth Ions, North-Holland, Amsterdam, 1987, pp. 33 50.] was used to analyze the energy level schemes of Ni2+ ion at both possible positions (octahedral and tetrahedral) in Ca3Sc2Ge3O12. The crystal field parameters were calculated from the crystal structure data; the crystal field Hamiltonian was diagonalised in the complete basis consisting of 25 wave functions of all LS terms of the Ni2+ ion. Results of calculations are in a good agreement with experimental data. From the experimental spectra available in the literature, the Huang Rhys parameter S=3.5 and effective phonon energy ℏω=200cm were evaluated for the octahedral Ni2+ ion.

  17. X-ray absorption spectra of nucleotides (AMP, GMP, and CMP) in liquid water solutions near the nitrogen K-edge

    Ukai, Masatoshi; Yokoya, Akinari; Fujii, Kentaro; Saitoh, Yuji

    2010-07-01

    The X-ray absorption of nucleotides (adenosine-5'-monophosphate, guanosine 5'-monophosphate, and cytidine 5'-monophosphate) are measured in both water solutions and thin solid films at X-ray energies near the nitrogen K-edge in the 'water-window' region. Each spectrum corresponds to the selective excitation of a nucleobase site in a nucleotide, and thus has features similar to the spectrum of the corresponding nucleobase. An additional new peak in the energy region of the nitrogen 1s → π* resonance is observed for each nucleotide. No significant difference between the water solutions and thin solid films is found, which might be attributable to the hydrophobic properties of a nucleobase in a nucleotide.

  18. Coherent potential approximation for the absorption spectra and the densities of states of cubic Frenkel exciton systems with Gaussian diagonal disorder

    Avgin, I.; Boukahil, A.; Huber, D. L.

    2015-11-01

    Using the coherent potential approximation, we investigate the optical absorption and the density of states of Frenkel exciton systems on simple, body centered, and face centered cubic lattices with nearest-neighbor interactions and a Gaussian distribution of transition frequencies (i.e. Gaussian diagonal disorder). The analysis is based on an elliptic integral approach with a variety of variances. The results for the simple cubic lattice are in good agreement with the finite array calculations of Schreiber and Toyozawa. Our findings suggest that the coherent potential approximation can be useful in interpreting the optical properties of cubic crystals where the optically excited states are Frenkel excitons with the dominant interactions limited to nearest-neighbors.

  19. Coherent potential approximation for the absorption spectra and the densities of states of cubic Frenkel exciton systems with Gaussian diagonal disorder

    Avgin, I. [Department of Electrical and Electronics Engineering, Ege University, Bornova 35100, Izmir (Turkey); Boukahil, A. [Physics Department, University of Wisconsin-Whitewater, Whitewater, WI 53190 (United States); Huber, D.L., E-mail: dhuber@src.wisc.edu [Physics Department, University of Wisconsin-Madison, Madison, WI 53706 (United States)

    2015-11-15

    Using the coherent potential approximation, we investigate the optical absorption and the density of states of Frenkel exciton systems on simple, body centered, and face centered cubic lattices with nearest-neighbor interactions and a Gaussian distribution of transition frequencies (i.e. Gaussian diagonal disorder). The analysis is based on an elliptic integral approach with a variety of variances. The results for the simple cubic lattice are in good agreement with the finite array calculations of Schreiber and Toyozawa. Our findings suggest that the coherent potential approximation can be useful in interpreting the optical properties of cubic crystals where the optically excited states are Frenkel excitons with the dominant interactions limited to nearest-neighbors.

  20. Low-bandgap poly(thiophene-phenylene-thiophene) derivatives with broaden absorption spectra for use in high-performance bulk-heterojunction polymer solar cells.

    Chen, Chih-Ping; Chan, Shu-Hua; Chao, Teng-Chih; Ting, Ching; Ko, Bao-Tsan

    2008-09-24

    Two low-bandgap (LGB) conjugated polymers ( P1 and P2) based on thiophene-phenylene-thiophene (TPT) with adequate energy levels have been designed and synthesized for application in bulk-heterojunction polymer solar cells (PSCs). The absorption spectral, electrochemical, field effect hole mobility and photovoltaic properties of LGB TPT derivatives are investigated and compared with poly(3-hexylthiophene) (P3HT). Photophysical studies reveal bandgaps of 1.76 eV for P1 and 1.70 eV for P2, which could effectively harvest broader solar spectrum. In addition, the thin film absorption coefficients of P1 and P2 are 1.6 x 10 (5) cm (-1) (lambda approximately 520 nm) and 1.4 x 10 (5) cm (-1) (lambda approximately 590 nm), respectively. Electrochemical studies indicate desirable HOMO/LUMO levels that enable a high open circuit voltage while blending them with fullerene derivatives as electron acceptors. Furthermore, both materials show sufficient hole mobility (3.4 x 10 (-3) cm (2)/Vs for P2) allowing efficient charge extraction and a good fill-factor for PSC application. High-performance power conversion efficiency (PCE) of 4.4% is obtained under simulated solar light AM 1.5 G (100 mW/cm (2)) from PSC device with an active layer containing 25 wt% P2 and 75 wt% [6,6]-phenyl-C71-butyric acid methyl ester (PC 71BM), which is superior to that of the analogous P3HT cell (3.9%) under the same experimental condition.

  1. Effect of gamma rays absorbed doses and heat treatment on the optical absorption spectra of silver ion-exchanged silicate glass

    Farah, Khaled, E-mail: kafarah@gmail.com [Unité de recherche: Maîtrise et développement des techniques nucléaires à caractère pacifique, Centre National des Sciences et Technologie Nucléaires, 2020 Sidi-Thabet (Tunisia); ISTLS, University of Sousse (Tunisia); Hosni, Faouzi [Unité de recherche: Maîtrise et développement des techniques nucléaires à caractère pacifique, Centre National des Sciences et Technologie Nucléaires, 2020 Sidi-Thabet (Tunisia); Academie Militaire de Fondouk Jedid, 8012 Nabeul (Tunisia); Mejri, Arbi [Unité de recherche: Maîtrise et développement des techniques nucléaires à caractère pacifique, Centre National des Sciences et Technologie Nucléaires, 2020 Sidi-Thabet (Tunisia); Boizot, Bruno [Laboratoire des Solides Irradiés, Ecole Polytechnique, Route de Saclay, 91128 Palaiseau Cedex (France); Hamzaoui, Ahmed Hichem [Centre National de Recherche en Sciences des Matériaux, B.P. 95, Hammam-Lif 2050 (Tunisia); Ben Ouada, Hafedh [Laboratoire des Interfaces et Matériaux Avancés, Faculté des Sciences, University of Monastir, Avenue de l’environnement, 5019 Monastir (Tunisia)

    2014-03-15

    Samples of a commercial silicate glass have been subjected to ion exchange at 320 °C in a molten mixture of AgNO{sub 3} and NaNO{sub 3} with molar ratio of 1:99 and 5:95 for 60 min. The ion exchange process was followed by gamma irradiation in the dose range of 1–250 kGy and heating at the temperature of 550 °C for different time periods ranging from 10 to 582 min. The spectral absorption in UV–Vis range of the Ag–Na ion exchanged glass was measured and used to determine the states of silver prevailing in the glass during the ion exchange, the gamma irradiation and the heat treatment. The gamma irradiation induced holes and electrons in the glass structure leading to the creation of a brown colour, and silver ions trapped electrons to form silver atoms. We observed the first stage of aggregation after irradiation, as well as after heating. The silver atoms diffused and then aggregated to form nanoclusters after heating at 550 °C. A characteristic band at about 430 nm was induced. The surface Plasmon absorption of silver nanoclusters in the glass indicated that the nanoclusters radius grew between 0.9 and 1.43 nm with increasing of annealing time from 10 to 242 min and then saturated. We also found that the size of aggregates depends on the value of gamma radiation absorbed dose. Contrary to what was expected, we found that 20 kGy is the optimal absorbed dose corresponding to the larger size of the aggregates which decreases for absorbed doses above 20 kGy.

  2. Effect of gamma rays absorbed doses and heat treatment on the optical absorption spectra of silver ion-exchanged silicate glass

    Farah, Khaled; Hosni, Faouzi; Mejri, Arbi; Boizot, Bruno; Hamzaoui, Ahmed Hichem; Ben Ouada, Hafedh

    2014-03-01

    Samples of a commercial silicate glass have been subjected to ion exchange at 320 °C in a molten mixture of AgNO3 and NaNO3 with molar ratio of 1:99 and 5:95 for 60 min. The ion exchange process was followed by gamma irradiation in the dose range of 1-250 kGy and heating at the temperature of 550 °C for different time periods ranging from 10 to 582 min. The spectral absorption in UV-Vis range of the Ag-Na ion exchanged glass was measured and used to determine the states of silver prevailing in the glass during the ion exchange, the gamma irradiation and the heat treatment. The gamma irradiation induced holes and electrons in the glass structure leading to the creation of a brown colour, and silver ions trapped electrons to form silver atoms. We observed the first stage of aggregation after irradiation, as well as after heating. The silver atoms diffused and then aggregated to form nanoclusters after heating at 550 °C. A characteristic band at about 430 nm was induced. The surface Plasmon absorption of silver nanoclusters in the glass indicated that the nanoclusters radius grew between 0.9 and 1.43 nm with increasing of annealing time from 10 to 242 min and then saturated. We also found that the size of aggregates depends on the value of gamma radiation absorbed dose. Contrary to what was expected, we found that 20 kGy is the optimal absorbed dose corresponding to the larger size of the aggregates which decreases for absorbed doses above 20 kGy.

  3. Mars Ozone Absorption Line Shapes from Infrared Heterodyne Spectra Applied to GCM-Predicted Ozone Profiles and to MEX/SPICAM Column Retrievals

    Fast, Kelly E.; Kostiuk, T.; Annen, J.; Hewagama, T.; Delgado, J.; Livengood, T. A.; Lefevre, F.

    2008-01-01

    We present the application of infrared heterodyne line shapes of ozone on Mars to those produced by radiative transfer modeling of ozone profiles predicted by general circulation models (GCM), and to contemporaneous column abundances measured by Mars Express SPICAM. Ozone is an important tracer of photochemistry Mars' atmosphere, serving as an observable with which to test predictions of photochemistry-coupled GCMs. Infrared heterodyne spectroscopy at 9.5 microns with spectral resolving power >1,000,000 is the only technique that can directly measure fully-resolved line shapes of Martian ozone features from the surface of the Earth. Measurements were made with Goddard Space Flight Center's Heterodyne instrument for Planetary Wind And Composition (HIPWAC) at the NASA Infrared Telescope Facility (IRTF) on Mauna Kea, Hawaii on February 21-24 2008 UT at Ls=35deg on or near the MEX orbital path. The HIPWAC observations were used to test GCM predictions. For example, a GCM-generated ozone profile for 60degN 112degW was scaled so that a radiative transfer calculation of its absorption line shape matched an observed HIPWAC absorption feature at the same areographic position, local time, and season. The RMS deviation of the model from the data was slightly smaller for the GCM-generated profile than for a line shape produced by a constant-with-height profile, even though the total column abundances were the same, showing potential for testing and constraining GCM ozone-profiles. The resulting ozone column abundance from matching the model to the HIPWAC line shape was 60% higher than that observed by SPICAM at the same areographic position one day earlier and 2.5 hours earlier in local time. This could be due to day-to-day, diurnal, or north polar region variability, or to measurement sensitivity to the ozone column and its distribution, and these possibilities will be explored. This work was supported by NASA's Planetary Astronomy Program.

  4. Thermal annealing and UV irradiation effects on structure, morphology, photoluminescence and optical absorption spectra of EDTA-capped ZnS nanoparticles

    Osman, M. A.; Othman, A. A.; El-Said, Waleed A.; Abd-Elrahim, A. G.; Abu-sehly, A. A.

    2016-02-01

    Monodispersed ZnS nanoparticles (NPs) were prepared by the chemical precipitation method. Thermally induced structural, morphological and optical changes have been investigated using x-ray diffraction, high-resolution transmission electron microscopy, optical absorption, photoluminescence (PL), and Fourier transform infrared and Raman spectroscopy. It was found that D increases with increasing annealing temperature (T a). The onset of the ZnS phase transition from cubic to hexagonal structure takes place at 400 °C, while cubic ZnS transforms into hexagonal ZnO via thermal oxidation in air at 600 °C. It is also noted that increasing T a results in the red shift of the optical band gap (E\\text{g}\\text{opt} ) and the thermal bleaching of exciton absorption. The PL spectrum of as-prepared ZnS nanopowder shows UV emission bands at 363 and 395 nm and blue and green emission at 438 and 515 nm, respectively. With increasing T a up to 500 °C, these bands were quenched and red-shifted. In addition, the UV irradiation effects on colloidal ZnS NPs were investigated. UV irradiation at a dose  <13 J cm-2 leads to a decrease in D, the blue shift of E\\text{g}\\text{opt} and the enhancement of PL intensity. This behavior was explained in terms of surface modification by photopolymerization, the formation of a ZnSO4 passivation layer, as well as the reduction of D by photocorrosion. At a UV irradiation dose  <13 J cm-2 both E\\text{g}\\text{opt} and D did not change and PL intensity was quenched, which were caused by the creation of nonradiative surface states by the photodegradation of the capping agent and photopassivated layer. The mechanism of the PL emission process in ZnS NPs was discussed and an energy band diagram was proposed.

  5. Experimental and theoretical studies of the VUV emission and absorption spectra of H{sub 2}, HD and D{sub 2} molecules; Etude experimentale et theorique des spectres d'emission et d'absorption VUV des molecules H{sub 2}, D{sub 2} et HD

    Roudjane, M

    2007-12-15

    The aim of this thesis is to carry out an experimental study of the absorption and emission spectra of the D{sub 2} 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 D{sub 2} 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 B{sup 1}{sigma}{sub u}{sup 1}, B'{sup 1}{sigma}{sub u}{sup 1}, C{sup 1}{pi}{sub u}{sup 1} and D{sup 1}{pi}{sub u}{sup 1}, taking into account the nonadiabatic couplings between these states, and they are obtained in the adiabatic approximation for the excited electronic states B''B-bar{sup 1}{sigma}{sub u}{sup +}, D'{sup 1}{pi}{sub u}{sup 1} and D''{sup 1}{pi}{sub u}{sup 1}. 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 D{sub 2} molecules.

  6. Gd 掺 ZnO 电子结构的第一原理研究%First-principles study on the electronic structures and absorption spectra of Gd doped ZnO

    马延年; 张冰; 林菁菁

    2015-01-01

    Based on First-principles within density-functional theory, we establish models of Gd doped ZnO by using the plane-wave ultrasoft pseudopotential method. We calculate the densities of states,band structures and absorption spectra. The results show that Gd codoped ZnO is more stable than pure ZnO.%本文采用了第一原理方法对纯 ZnO 和 Gd 改性的 ZnO 进行了计算分析。计算结果表明,Gd 掺杂明显改变了 ZnO 的禁带宽度,从而使得 ZnO 的吸收限向红光区移动,增强其光催化活性。

  7. High-accuracy measurements of OH(•) reaction rate constants and IR and UV absorption spectra: ethanol and partially fluorinated ethyl alcohols.

    Orkin, Vladimir L; Khamaganov, Victor G; Martynova, Larissa E; Kurylo, Michael J

    2011-08-11

    Rate constants for the gas phase reactions of OH(•) radicals with ethanol and three fluorinated ethyl alcohols, CH(3)CH(2)OH (k(0)), CH(2)FCH(2)OH (k(1)), CHF(2)CH(2)OH (k(2)), and CF(3)CH(2)OH (k(3)) were measured using a flash photolysis resonance-fluorescence technique over the temperature range 220 to 370 K. The Arrhenius plots were found to exhibit noticeable curvature for all four reactions. The temperature dependences of the rate constants can be represented by the following expressions over the indicated temperature intervals: k(0)(220-370 K) = 5.98 × 10(-13)(T/298)(1.99) exp(+515/T) cm(3) molecule(-1) s(-1), k(0)(220-298 K) = (3.35 ± 0.06) × 10(-12) cm(3) molecule(-1) s(-1) [for atmospheric modeling purposes, k(0)(T) is essentially temperature-independent below room temperature, k(0)(220-298 K) = (3.35 ± 0.06) × 10(-12) cm(3) molecule(-1) s(-1)], k(1)(230-370 K) = 3.47 × 10(-14)(T/298)(4.49) exp(+977/T) cm(3) molecule(-1) s(-1), k(2)(220-370 K) = 3.87 × 10(-14)(T/298)(4.25) exp(+578/T) cm(3) molecule(-1) s(-1), and k(3)(220-370 K) = 2.48 × 10(-14)(T/298)(4.03) exp(+418/T) cm(3) molecule(-1) s(-1). The atmospheric lifetimes due to reactions with tropospheric OH(•) were estimated to be 4, 16, 62, and 171 days, respectively, under the assumption of a well-mixed atmosphere. UV absorption cross sections of all four ethanols were measured between 160 and 215 nm. The IR absorption cross sections of the three fluorinated ethanols were measured between 400 and 1900 cm(-1), and their global warming potentials were estimated.

  8. Characterization and dating of blue ballpoint pen inks using principal component analysis of UV-Vis absorption spectra, IR spectroscopy, and HPTLC.

    Senior, Samir; Hamed, Ezzat; Masoud, Mamdouh; Shehata, Eman

    2012-07-01

    The ink of pens and ink extracted from lines on white photocopier paper of 10 blue ballpoint pens were subjected to ultraviolet-visible (UV-Vis) spectroscopy, infrared (IR), and high-performance thin-layer liquid chromatography (HPTLC). The R(f) values and color tones of the bands separated by thin-layer chromatography (TLC) analysis used to classify the writing inks into three groups. The principal component analysis (PCA) investigates the pen responsible for a piece of writing, and how time affects spectroscopy of written ink. PCA can differentiate between pen ink and ink line indicates the influence of solvent extraction process on the results. The PCA loadings are useful in individualization of a questioned ink from a database. The PCA of ink lines extracted at different times can be used to estimate the time at which a questioned document was written. The results proved that the UV-Vis spectra are effective tool to separate blue ballpoint pen ink in most cases rather than IR and HPTLC.

  9. Power and polarization dependences of ultra-narrow electromagnetically induced absorption (EIA) spectra of 85 Rb atoms in degenerate two-level system

    Qureshi, Muhammad Mohsin; Rehman, Hafeez Ur; Noh, Heung-Ryoul; Kim, Jin-Tae

    2016-05-01

    We have investigated ultra-narrow EIA spectral features with respect to variations of polarizations and powers of pump laser beam in a degenerate two-level system of the transition of 85 Rb D2 transition line. Polarizations of the probe laser beam in two separate experiments were fixed at right circular and horizontal linear polarizations, respectively while the polarizations of the pump lasers were varied from initial polarizations same as the probe laser beams to orthogonal to probe polarizations. One homemade laser combined with AOMs was used to the pump and probe laser beams instead of two different lasers to overcome broad linewidths of the homemade lasers. Theoretically, probe absorption coefficients have been calculated from optical Bloch equations of the degenerate two level system prepared by a pump laser beam. In the case of the circular polarization, EIA signal was obtained as expected theoretically although both pump and probe beams have same polarization. The EIA signal become smaller as power increases and polarizations of the pump and probe beams were same. When the polarization of the pump beam was linear polarization, maximum EIA signal was obtained theoretically and experimentally. Experimental EIA spectral shapes with respect to variations of the pump beam polarization shows similar trends as the theoretical results.

  10. Nonlinear system identification by Gustafson-Kessel fuzzy clustering and supervised local model network learning for the drug absorption spectra process.

    Teslic, Luka; Hartmann, Benjamin; Nelles, Oliver; Skrjanc, Igor

    2011-12-01

    This paper deals with the problem of fuzzy nonlinear model identification in the framework of a local model network (LMN). A new iterative identification approach is proposed, where supervised and unsupervised learning are combined to optimize the structure of the LMN. For the purpose of fitting the cluster-centers to the process nonlinearity, the Gustafsson-Kessel (GK) fuzzy clustering, i.e., unsupervised learning, is applied. In combination with the LMN learning procedure, a new incremental method to define the number and the initial locations of the cluster centers for the GK clustering algorithm is proposed. Each data cluster corresponds to a local region of the process and is modeled with a local linear model. Since the validity functions are calculated from the fuzzy covariance matrices of the clusters, they are highly adaptable and thus the process can be described with a very sparse amount of local models, i.e., with a parsimonious LMN model. The proposed method for constructing the LMN is finally tested on a drug absorption spectral process and compared to two other methods, namely, Lolimot and Hilomot. The comparison between the experimental results when using each method shows the usefulness of the proposed identification algorithm.

  11. First theoretical global line lists of ethylene (12C2H4) spectra for the temperature range 50-700 K in the far-infrared for quantification of absorption and emission in planetary atmospheres

    Rey, M.; Delahaye, T.; Nikitin, A. V.; Tyuterev, Vl. G.

    2016-10-01

    We present the construction of complete and comprehensive ethylene line lists for the temperatures 50-700 K based on accurate ab initio potential and dipole moment surfaces and extensive first-principle calculations. Three lists spanning the [0-6400] cm-1 infrared region were built at T = 80, 160, and 296 K, and two lists in the range [0-5200] cm-1 were built at 500 and 700 K. For each of these five temperatures, we considered possible convergence problems to ensure reliable opacity calculations. Our final list at 700 K was computed up to J = 71 and contains almost 60 million lines for intensities I > 5 × 10-27 cm/molecule. Comparisons with experimental spectra carried out in this study showed that for the most active infrared bands, the accuracy of band centers in our theoretical lists is better on average than 0.3 cm-1, and the integrated absorbance errors in the intervals relevant for spectral analyses are about 1-3%. These lists can be applied to simulations of absorption and emission spectra, radiative and non-LTE processes, and opacity calculations for planetary and astrophysical applications. The lists are freely accessible through the TheoReTS information system at http://theorets.univ-reims.fr and http://theorets.tsu.ru

  12. Study of the CH2I + O2 Reaction with a Step-Scan Fourier-Transform Infrared Absorption Spectrometer: Spectra of the Criegee Intermediate CH2OO and DIOXIRANE(?)

    Huang, Yu-Hsuan; Lee, Yuan-Pern

    2014-06-01

    The Criegee intermediates are carbonyl oxides that play key roles in ozonolysis of unsaturated organic compounds. This mechanism was first proposed by Criegee in 1949, but the first direct observation of the simplest Criegee intermediate CH2OO in the gaseous phase has been reported only recently using photoionization mass spectrometry. Our group has reported the low-resolution IR spectra of CH2OO, produced from the reaction of CH2I + O2, with a second-generation step-scan Fourier-transfom IR absorption spectrometer. The spectral assignments were based on comparison of observed vibrational wavenumbers and rotational contours with theoretical predictions. Here, we report the IR absorption spectra of CH2OO at a resolution of 0.32 wn, showing partially rotationally-resolved structures. The origins of the νb{3}, νb{4}, νb{6}, and νb{8} vibrational modes of CH2OO are determined to be 1434.1, 1285.7, 909.2, and 847.3 wn, respectively. With the analysis of the vibration-rotational spectra, we provide a definitive assignment of these bands to CH2OO. The observed vibrational wavenumbers indicate a zwitterionic contribution to this singlet biradical showing a strengthened C-O bond and a weakened O-O bond. This zwitterionic character results to an extremely rapid self reaction via a cyclic dimer to form 2H2CO + O2 (1Δg). Another group of weak transient IR bands centered at 1231.5, 1213.3, and 899.8 wn are also observed. These bands might be contributed from dioxirane, which was postulated to be another important intermediate that might be isomerized from the Criegee intermediate in the reaction of O3 with 1-alkenes. O. Welz, J. D. Savee, D. L. Osborn, S. S.Vasu, C. J. Percival, D. E. Shallcross, and C. A. Taatjes, Science 335, 204 (2012). Y.-T. Su, Y.-H. Huang, H. A.Witek, and Y.-P. Lee, Science 340, 174 (2013).

  13. Determination of individual proton affinities of ofloxacin from its UV-Vis absorption, fluorescence and charge-transfer spectra: effect of inclusion in beta-cyclodextrin on the proton affinities.

    Ghosh, Bankim Chandra; Deb, Nipamanjari; Mukherjee, Asok K

    2010-08-01

    Individual proton affinities of the four dissociable functional groups of (+/-)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid (commonly called "ofloxacin" and to be denoted henceforth as OflH), have been determined from the pH-dependent variation of the UV-vis absorption and fluorescence spectra of the compound itself and of its charge transfer complexes (CT) with p-bromanil and p-chloranil (in aqueous medium containing 0.1% ethanol, v/v). To utilize the CT spectra for determination of the proton affinity of the anilinic N, the CT absorption band of the ofloxacin-p-bromanil complex has been studied by changing the pH of the medium. Further, the effect of inclusion on the proton affinities of the four dissociable groups of OflH has been studied in presence of beta-cyclodextrin (beta-CD). Two pK(a) values corresponding to anilinic and tertiary N atoms change, whereas those corresponding to phenolic -OH and aromatic -COOH groups remain unchanged by the addition of beta-CD, a fact that indicates partial inclusion of the ofloxacin molecule in beta-CD. Formation constant and related thermodynamic parameters for the OflH(2)(+).beta-CD inclusion complex in aqueous solution have been determined from absorption intensities. A general relation between pK(a) values of guests having proton-releasing functional groups and formation constants of the inclusion complexes of the protonated and deprotonated forms with a host molecule has been utilized for determination of the formation constant of the OflH(3)(+2).beta-CD complex from the pK(a) values of OflH(3)(+2) in the presence and absence of beta-CD, along with the formation constant of the OflH(2)(+).beta-CD complex. Results of the present study reveal that the N-methylpiperazinyl moiety of ofloxacin is included in beta-CD, and the remaining part of the guest molecule remains outside. Also, in molecular interaction with quinone-type electron acceptors

  14. Action spectra of zebrafish cone photoreceptors.

    Duco Endeman

    Full Text Available Zebrafish is becoming an increasingly popular model in the field of visual neuroscience. Although the absorption spectra of its cone photopigments have been described, the cone action spectra were still unknown. In this study we report the action spectra of the four types of zebrafish cone photoreceptors, determined by measuring voltage responses upon light stimulation using whole cell patch clamp recordings. A generic template of photopigment absorption spectra was fit to the resulting action spectra in order to establish the maximum absorption wavelength, the A2-based photopigment contribution and the size of the β-wave of each cone-type. Although in general there is close correspondence between zebrafish cone action- and absorbance spectra, our data suggest that in the case of MWS- and LWS-cones there is appreciable contribution of A2-based photopigments and that the β-wave for these cones is smaller than expected based on the absorption spectra.

  15. Absorption and Exciton Emission Spectra of Nanocrystalline Titanium Dioxide Thin Films%二氧化钛纳米晶薄膜的吸收光谱和激发发射光谱

    孙振范; 李玉光

    2006-01-01

    由TiO2反胶束溶胶制备一系列TiO2纳米晶薄膜,对膜的吸收光谱和激发发射光谱研究表明制备的膜存在有二种模式的跃迁,直接跃迁和间接跃迁.由于厚膜中存在较强的表面相互作用,厚膜的直接跃迁禁带宽与薄膜相比发生了红移.在不同陈化时间,浸渍相同次数制得的膜具有相同的直接跃迁禁带宽.除浸渍一次的膜不存在间接跃迁外,所有的膜具有相同的间接跃迁禁带宽.所有的膜具有几乎相同的发射光谱模式.%A series of TiO2 nanocrystalline thin films were fabricated by using dip coating method from TiO2 reverse micelle solution. The studies on absorption and exciton emission spectra showed that both the indirect and direct transition exist in these TiO2 nanocrystalline thin films. A thick film has a red shift of direct transition bandgap than thin films due to the strong interface interaction. The films made at different aging time with same dip times have the same direct transition bandgaps. All the films have the same indirect transition bandgap, but those with one time dip have no indirect transition. All the films have almost the same patterns of photoluminescence spectra.

  16. Solvent effect on absorption and fluorescence spectra of three biologically active carboxamides (C1, C2 and C3). Estimation of ground and excited state dipole moment from solvatochromic method using solvent polarity parameters.

    Patil, N R; Melavanki, R M; Kapatkar, S B; Ayachit, N H; Saravanan, J

    2011-05-01

    The absorption and fluorescence spectra of three Carboxamides namely (E)-2-(4-Chlorobenzylideneamino)-N-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide (C(1)), (E)-N-(3-Chlorophenyl)-2-(3, 4-dimethoxybenzylideneamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide (C(2)) and (E)-N-(3-Chlorophenyl)-2-(3,4,5-trimethoxybenzylideneamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide (C(3)) have been recorded at room temperature in solvents of different polarities using dielectric constant (ε) and refractive index (n). Experimental ground (μ(g)) and excited (μ(e)) state dipole moments are estimated by means of solvatochromic shift method and also the excited dipole moments are estimated in combination with ground state dipole moments. It was estimated that dipole moments of the excited state were higher than those of the ground state of all three molecules. Further, the changes in dipole moment (Δμ) were calculated both from solvatochromic shift method and on the basis of microscopic empirical solvent polarity parameter (E(N)(T)) and the values are compared.

  17. Modelling the light absorption properties of particulate matter forming organic particles suspended in seawater.Part 1. Model description, classification of organic particles, and example spectra of the light absorption coefficient and the imaginary part of the refractive index of particulate matter for phytoplankton cells and phytoplankton-like particles

    Bogdan Woźniak

    2005-06-01

    Full Text Available Data on organic substances in the sea are applied to distinguish hypothetical chemical classes and physical types of suspended particulate organic matter (POM in seawater. Spectra of the light absorption coefficients of particulate matter apm(λ and the imaginary refractive index n'p(λ, are assessed for some of these classes and types of POM in seawater, that is, for live phytoplankton cells and phytoplankton-like particles. The spectral characteristics of these coefficients are established and the probable ranges of variability of their absolute magnitudes defined on the basis of the mass-specific coefficients of light absorption by the various organic substances forming the particles. Also presented are mathematical relationships linking the coefficients apm(λ and n'p(λ for the various chemical classes of POM with their physical parameters, such as the relative contents of organic matter, water, air or some other gas. This article is part of a bio-optical study undertaken by the authors, the objective of which is to implement remote sensing techniques in the investigation of Baltic ecosystems (Woźniak et al. 2004.

  18. Study on Chemical Compositions and Infrared Absorption Spectra of Natural and Synthetic Emeralds%天然祖母绿与合成祖母绿的成分及红外吸收光谱研究

    申柯娅

    2011-01-01

    祖母绿是一种高档名贵的宝石,其矿物学名称为绿柱石,化学成分为铍铝硅酸盐.鉴别天然祖母绿和人工合成祖母绿,已成为祖母绿宝石鉴定中的一个重要课题.文章采用常规宝石学研究方法、激光剥蚀-电感耦合等离子体质谱法和红外光谱技术对天然祖母绿(包括哥伦比亚祖母绿和巴西祖母绿)、合成祖母绿(包括助熔剂法合成祖母绿和水热法合成祖母绿)样品进行了系统的分析和研究.结果表明,天然祖母绿与合成祖母绿的主要致色微量元素Cr的含量越高,祖母绿的绿色越浓艳;天然祖母绿与合成祖母绿的红外吸收光谱特征具有明显的差异;根据祖母绿中是否含水、水的赋存状态以及氯的吸收峰,可作为准确鉴别天然祖母绿和合成祖母绿的重要依据.等离子体质谱法化学成分分析不能确定祖母绿是天然形成还是人工合成,需在常规宝石学检测的基础上,综合研究祖母绿的红外吸收光谱特征及内含物特征,才能准确地鉴别天然祖母绿、水热法合成祖母绿和助熔剂法合成祖母绿.%As a top-grade and rare gemstone, emerald is a variety of the mineral beryl with the chemical composition Be3 Al2 (SiO3) 6. It is a significant research project to identify natural emerald as opposed to synthetic emerald. The routine gemological methods, laser ablation-inductively coupled plasma mass spectrometry ( LA-ICP-MS) and Fourier Transform Infrared Spectroscopy (FTIR) absorption techniques were used to study natural emeralds from Colombia and Brazil and synthetic emeralds made by flux-grown and hydrothermal synthetic methods. The green color of emerald was closely related to the concentration of the trace element Cr( Ⅲ). The infrared absorption spectra characteristics indicated obvious differences between natural and synthetic emeralds. This technique can provide important information for identifying natural and synthetic emeralds, combined

  19. Simultaneous observations of electromagnetically induced transparency (EIT) and absorption (EIA) in a multi-level V-type system of 87Rb and theoretical simulation of the observed spectra using a multi-mode approach

    Das, Bankim Chandra; Bhattacharyya, Dipankar; Das, Arpita; Chakrabarti, Shrabana; De, Sankar

    2016-12-01

    We report here simultaneous experimental observation of Electromagnetically Induced Transparency (EIT) and Electromagnetically Induced Absorption (EIA) in a multi-level V-type system in D2 transition of 87Rb, i.e., F =2 →F' with a strong pump and a weak probe beam. We studied the probe spectrum by locking the probe beam to the transition F =2 →F'=2 while the pump is scanned from F =2 →F' . EIA is observed for the open transition (F =2 →F'=2 ) whereas EIT is observed in the closed transition (F =2 →F'=3 ). Sub natural line-width is observed for the EIA. To simulate the observed spectra theoretically, Liouville equation for the three-level V-type system is solved analytically with a multi-mode approach for the density matrix elements. We assumed both the pump and the probe beams can couple the excited states. A multi-mode approach for the coherence terms facilitates the study of all the frequency contributions due to the pump and the probe fields. Since the terms contain higher harmonics of the pump and the probe frequencies, we expressed them in Fourier transformed forms. To simulate the probe spectrum, we have solved inhomogeneous difference equations for the coherence terms using the Green's function technique and continued fraction theory. The experimental line-widths of the EIT and the EIA are compared with our theoretical model. Our system can be useful in optical switching applications as it can be precisely tuned to render the medium opaque and transparent simultaneously.

  20. Inequality spectra

    Eliazar, Iddo

    2017-03-01

    Inequality indices are widely applied in economics and in the social sciences as quantitative measures of the socioeconomic inequality of human societies. The application of inequality indices extends to size-distributions at large, where these indices can be used as general gauges of statistical heterogeneity. Moreover, as inequality indices are plentiful, arrays of such indices facilitate high-detail quantification of statistical heterogeneity. In this paper we elevate from arrays of inequality indices to inequality spectra: continuums of inequality indices that are parameterized by a single control parameter. We present a general methodology of constructing Lorenz-based inequality spectra, apply the general methodology to establish four sets of inequality spectra, investigate the properties of these sets, and show how these sets generalize known inequality gauges such as: the Gini index, the extended Gini index, the Rényi index, and hill curves.

  1. UV and infrared absorption spectra, atmospheric lifetimes, and ozone depletion and global warming potentials for CCl2FCCl2F (CFC-112), CCl3CClF2 (CFC-112a), CCl3CF3 (CFC-113a), and CCl2FCF3 (CFC-114a)

    Davis, Maxine E.; Bernard, François; McGillen, Max R.; Fleming, Eric L.; Burkholder, James B.

    2016-07-01

    The potential impact of CCl2FCF3 (CFC-114a) and the recently observed CCl2FCCl2F (CFC-112), CCl3CClF2 (CFC-112a), and CCl3CF3 (CFC-113a) chlorofluorocarbons (CFCs) on stratospheric ozone and climate is presently not well characterized. In this study, the UV absorption spectra of these CFCs were measured between 192.5 and 235 nm over the temperature range 207-323 K. Precise parameterizations of the UV absorption spectra are presented. A 2-D atmospheric model was used to evaluate the CFC atmospheric loss processes, lifetimes, ozone depletion potentials (ODPs), and the associated uncertainty ranges in these metrics due to the kinetic and photochemical uncertainty. The CFCs are primarily removed in the stratosphere by short-wavelength UV photolysis with calculated global annually averaged steady-state lifetimes (years) of 63.6 (61.9-64.7), 51.5 (50.0-52.6), 55.4 (54.3-56.3), and 105.3 (102.9-107.4) for CFC-112, CFC-112a, CFC-113a, and CFC-114a, respectively. The range of lifetimes given in parentheses is due to the 2σ uncertainty in the UV absorption spectra and O(1D) rate coefficients included in the model calculations. The 2-D model was also used to calculate the CFC ozone depletion potentials (ODPs) with values of 0.98, 0.86, 0.73, and 0.72 obtained for CFC-112, CFC-112a, CFC-113a, and CFC-114a, respectively. Using the infrared absorption spectra and lifetimes determined in this work, the CFC global warming potentials (GWPs) were estimated to be 4260 (CFC-112), 3330 (CFC-112a), 3650 (CFC-113a), and 6510 (CFC-114a) for the 100-year time horizon.

  2. X-ray Absorption Spectroscopy

    Yano, Junko; Yachandra, Vittal K.

    2009-07-09

    This review gives a brief description of the theory and application of X-ray absorption spectroscopy, both X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS), especially, pertaining to photosynthesis. The advantages and limitations of the methods are discussed. Recent advances in extended EXAFS and polarized EXAFS using oriented membranes and single crystals are explained. Developments in theory in understanding the XANES spectra are described. The application of X-ray absorption spectroscopy to the study of the Mn4Ca cluster in Photosystem II is presented.

  3. Molecular absorption in transition region spectral lines

    Schmit, Donald; Ayres, Thomas; Peter, Hardi; Curdt, Werner; Jaeggli, Sarah

    2014-01-01

    Aims: We present observations from the Interface Region Imaging Spectrograph (IRIS) of absorption features from a multitude of cool atomic and molecular lines within the profiles of Si IV transition region lines. Many of these spectral lines have not previously been detected in solar spectra. Methods: We examined spectra taken from deep exposures of plage on 12 October 2013. We observed unique absorption spectra over a magnetic element which is bright in transition region line emission and the ultraviolet continuum. We compared the absorption spectra with emission spectra that is likely related to fluorescence. Results: The absorption features require a population of sub-5000 K plasma to exist above the transition region. This peculiar stratification is an extreme deviation from the canonical structure of the chromosphere-corona boundary . The cool material is not associated with a filament or discernible coronal rain. This suggests that molecules may form in the upper solar atmosphere on small spatial scales...

  4. Solvent effects on the absorption and emission spectra of novel (E)-4-((4-(heptyloxy)phenyl)diazenyl)benzyl (((9H-fluoren-9-yl)methoxy)carbonyl)-D-alaninate (Fmoc-al-az): Determination of dipole moment by experimental and theoretical study

    Y, Tej Varma; Agarwal, Devesh S.; Sarmah, Amrit; Joshi, Lata; Sakhuja, Rajeev; Pant, Debi D.

    2017-02-01

    Amino acid appended azobenzene hybrid has been synthesized (Fmoc-al-az) and its electronic absorbance and fluorescence spectra were recorded at room temperature in a series of polar and non-polar solvents. The ground state and excited state dipole moments were calculated using solvatochromic shift method. A DFT based study was also performed using- Gaussian09 program package. We have observed that the absorption spectra don't show sensitive behavior to the change in the polarity of the solvent, whereas a bathochromic shift was observed in the fluorescence spectra as we moved from non-polar to polar solvents indicating a π→π* transition. It was observed that the dipole moment in the excited state is much higher than the ground state, due to the amino acid containing hydrogen bond acceptor (Osbnd Cdbnd O) and hydrogen bond donor (sbnd NH) in Fmoc-al-az increasing the reorientation tendency of the solvent molecule around the dye therefore enhancing the stabilization of the excited state which is attributed to the high polarity of the excited states. DFT level electronic structure calculations are also performed for a better molecular level understanding of the experimental observations. We obtained a good correlation between the theoretical studies and experimental results.

  5. Assessing the Atmospheric Impact of CF3CClH2 (HCFC-133a): Laboratory Measurements of OH Kinetics and UV and Infrared Absorption Spectra Combined with Model Calculations

    McGillen, M.; Bernard, F.; Fleming, E. L.; Jackman, C. H.; Burkholder, J. B.

    2014-12-01

    CF3CClH2 (HCFC-133a) was recently detected in the atmosphere and its atmospheric mixing ratio has quadrupled over the last 10 years. As expected for this class of compound, HCFC-133a is both an ozone-depleting substance and a greenhouse gas. Precise knowledge of its atmospheric degradation and radiative efficiency is critical to understanding its effect upon the atmosphere. The predominant atmospheric loss process for HCFC-133a is via reaction with the OH radical, where the rate coefficient for this reaction is poorly constrained, especially below room temperature. UV photolysis is a minor loss process, although large discrepancies exist among the reported spectrum measurements. The infrared spectrum of HCFC-133a is presently not available in the literature. The primary focus of this work was to reduce the uncertainties in the atmospheric loss processes of HCFC-133a and its radiative efficiency. Rate coefficient measurements for the OH + HCFC-133a reaction over the temperature range 233-397 K will be reported. In addition, UV absorption spectrum measurements over the wavelength (184.95-240 nm) and temperature (213-323 K) ranges and infrared absorption measurements from 500-4000 cm-1 will be reported. These results are used in 2-D atmospheric model calculations to quantify the atmospheric loss processes, atmospheric lifetime, ozone depletion potential, radiative efficiency, and global warming potential of HCFC-133a. These important metrics will enable informed policy decisions regarding HCFC-133a.

  6. Spectra of Linear Polyene Molecule-canthaxanthin

    OUYANG Shun-li; LI Zuo-wei; CHEN Yuan-zheng; MEN Zhi-wei; WU Nan-nan; SUN Cheng-lin

    2011-01-01

    Raman spectra and ultraviolet-visible(UV-Vis) absorption spectra of linear polyene molecule-canthaxanthin in n-hexane are measured and analyzed.In addition,the optimized structure of canthaxanthin was calculated via density functional theory(DFT) functional B3LYP.With decreasing the concentration,Raman scattering cross section (RSCS) of fundamental frequency is extremely high,and the UV-Vis absorption bands become narrower.The results of coherent weakly damped electron-Lattice vibration model were analyzed.

  7. Quantitative Infrared Absorption Spectra and Vibrational Assignments of Crotonaldehyde and Methyl Vinyl Ketone Using Gas-Phase Mid-Infrared, Far-Infrared, and Liquid Raman Spectra: s-cis vs s-trans Composition Confirmed via Temperature Studies and ab Initio Methods

    Lindenmaier, Rodica; Williams, Stephen D.; Sams, Robert L.; Johnson, Timothy J.

    2016-12-16

    Methyl vinyl ketone (MVK) and crotonaldehyde are chemical isomers; both are also important species in tropospheric chemistry. We report quantitative vapor-phase infrared spectra of crotonaldehyde and MVK vapors over the 540-6500 cm-1 range. Vibrational assignments of all fundamental modes are made for both molecules based on far- and mid-infrared vapor-phase spectra, liquid Raman spectra, along with density functional theory and ab initio MP2 and high energy-accuracy compound theoretical models (W1BD). Theoretical results indicate that at room temperature the crotonaldehyde equilibrium mixture is approximately 97% s-trans and only 3% s-cis conformer. Nearly all observed bands are thus associated with the s-trans conformer, but a few appear to be uniquely associated the s-cis conformer, notably ν16c at 730.90 cm-1, which displays a substantial intensity increase with temperature (62% upon going from 5 to 50 oC). The intensity of the corresponding mode of the s-trans conformer decreases with temperature. Under the same conditions, the MVK equilibrium mixture is approximately 69% s-trans conformer and 31% s-cis. W1BD calculations indicate that for MVK this is one of those (rare) cases where there are comparable populations of both conformers, ~doubling the number of observed bands and exacerbating the vibrational assignments. We uniquely assign the bands associated with both the MVK s-cis conformer as well as those of the s-trans, thus completing the vibrational analyses of both conformers from the same set of experimental spectra. Integrated band intensities are reported for both molecules along with global warming potential values. Using the quantitative IR data, potential bands for atmospheric monitoring are also discussed.

  8. Reactor Neutrino Spectra

    Hayes, A. C.; Vogel, Petr

    2016-01-01

    We present a review of the antineutrino spectra emitted from reactors. Knowledge of these spectra and their associated uncertainties is crucial for neutrino oscillation studies. The spectra used to date have been determined either by converting measured electron spectra to antineutrino spectra or by summing over all of the thousands of transitions that make up the spectra, using modern databases as input. The uncertainties in the subdominant corrections to β-decay plague both methods, and we ...

  9. Femtosecond broadband absorption spectroscopy of photodissociating molecules

    Glownia, J.; Misewich, J.; Walkup, R.; Kaschke, M.; Sorokin, P.; Schäfer, F. P.; Walther, H.; Shin, S. K.; Chen, Y.; Böhmer, E.; Wittig, C.; Magni, V.; De Silvestri, S.; Cybo-Ottone, A.; Nisoli, M.; Svelto, O.; Bor, Z.; Horváth, Z. L.; Elsaesser, T.; Kaiser, W.; Wilhelmi, B.; Szatmári, S.; Tittel, F. K.; Hofmann, T.; Sharp, T. E.; Wisoff, P. J.; Wilson, W. L.; Szabó, G.; Letokhov, V. S.; Beutel, V.; Bhale, G.; Demtröder, W.; Eckel, H.-A.; Gress, J.; Kuhn, M.; Richter, W.; Svanberg, S.; Neusser, H. J.; Riedel, E.; Weber, T.; Schlag, E. W.; Kuhl, J.; Klingenstein, M.; Lambsdorff, M.; Rosenzweig, J.; Moglestue, C.; Axmann, A.; von der Linde, D.; zu Putlitz, G.; R. Beau, M.

    We have tried to present a picture of what is conceptually involved in our studies thus far. The major finding has been the observation that two widely different types of transient absorption spectra are to be seen in nature, the type we call "impact spectra", and the type we term "statistical spectra". Both types, when interpreted and analyzed properly, can provide information about difference potentials.

  10. Rotational structure in molecular infrared spectra

    di Lauro, Carlo

    2013-01-01

    Recent advances in infrared molecular spectroscopy have resulted in sophisticated theoretical and laboratory methods that are difficult to grasp without a solid understanding of the basic principles and underlying theory of vibration-rotation absorption spectroscopy. Rotational Structure in Molecular Infrared Spectra fills the gap between these recent, complex topics and the most elementary methods in the field of rotational structure in the infrared spectra of gaseous molecules. There is an increasing need for people with the skills and knowledge to interpret vibration-rotation spectra in ma

  11. Synthesis, DFT calculations, electronic structure, electronic absorption spectra, natural bond orbital (NBO) and nonlinear optical (NLO) analysis of the novel 5-methyl-8H-benzo[h]chromeno[2,3-b][1,6] naphthyridine-6(5H),8-dione (MBCND)

    Halim, Shimaa Abdel; Ibrahim, Magdy A.

    2017-02-01

    New derivative of heteroannulated chromone identified as 5-methyl-8H-benzo[h]chromeno[2,3-b][1,6]naphthyridine-6(5H),8-dione (5, MBCND) was easily and efficiently synthesized from DBU catalyzed condensation reaction of 2-aminochromone-3-carboxaldehyde (1) with 4-hydroxy-1-methylquinolin-2(1H)-one (2). The same product 5 was isolated from condensation reaction of aldeyde 1 with 3-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-3-oxopropanoic acid (3) or ethyl 4-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-2,4-dioxobutanoate (4). Structure of compound (5, MBCND) was deduced based on their elemental analyses and spectral data (IR, 1H NMR and mass spectra). Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory have been carried out to investigate the equilibrium geometry of the novel compound (5, MBCND). Moreover, total energy, energy of HOMO and LUMO and Mullikan atomic charges were calculated. In addition, the dipole moment, theoretical study of the electronic structure, nonlinear optical properties (NLO), and natural bonding orbital (NBO) analysis and orientation have been performed and discussed. Also the electronic absorption spectra were measured in polar (methanol) as well as non polar (dioxane) solvents and the assignment of the observed bands has been discussed by TD-DFT calculations. The correspondences between calculated and experimental transitions energies are satisfactory.

  12. Gamma-ray burst spectra

    Teegarden, B. J.

    1982-01-01

    A review of recent results in gamma-ray burst spectroscopy is given. Particular attention is paid to the recent discovery of emission and absorption features in the burst spectra. These lines represent the strongest evidence to date that gamma-ray bursts originate on or near neutron stars. Line parameters give information on the temperature, magnetic field and possibly the gravitational potential of the neutron star. The behavior of the continuum spectrum is also discussed. A remarkably good fit to nearly all bursts is obtained with a thermal-bremsstrahlung-like continuum. Significant evolution is observed of both the continuum and line features within most events.

  13. Photochemical properties of trans-1-chloro-3,3,3-trifluoropropene (trans-CHCl═CHCF3): OH reaction rate constant, UV and IR absorption spectra, global warming potential, and ozone depletion potential.

    Orkin, Vladimir L; Martynova, Larissa E; Kurylo, Michael J

    2014-07-17

    Measurements of the rate constant for the gas-phase reactions of OH radicals with trans-1-chloro-3,3,3-trifluoropropene (trans-CHCl═CHCF3) were performed using a flash photolysis resonance-fluorescence technique over the temperature range 220-370 K. The reaction rate constant exhibits a noticeable curvature of the temperature dependence in the Arrhenius plot, which can be represented by the following expression: kt-CFP (220-370 K) = 1.025 × 10(-13) × (T/298)(2.29) exp(+384/T) cm(3 )molecule(-1) s(-1). The room-temperature rate constant was determined to be kt-CFP (298 K) = (3.29 ± 0.10) × 10(-13) cm(3) molecule(-1) s(-1), where the uncertainty includes both two standard errors (statistical) and the estimated systematic error. For atmospheric modeling purposes, the rate constant below room temperature can be represented by the following expression: kt-CFP (220-298 K) = (7.20 ± 0.46) × 10(-13) exp[-(237 ± 16)/T] cm(3) molecule(-1) s(-1). There was no difference observed between the rate constants determined at 4 kPa (30 Torr) and 40 kPa (300 Torr) at both 298 and 370 K. The UV and IR absorption cross sections of this compound were measured at room temperature. The atmospheric lifetime, global warming potential, and ozone depletion potential of trans-CHCl═CHCF3 were estimated.

  14. Vibrational Spectra of a Mechanosensitive Channel

    Liang, Chungwen; Louhivuori, Martti; Marrink, Siewert J.; Jansen, Thomas L.C.; Knoester, Jasper

    2013-01-01

    We report the simulated vibrational spectra of a mechanosensitive membrane channel in different gating states. Our results show that while linear absorption is insensitive to structural differences, linear dichroism and sum-frequency generation spectroscopies are sensitive to the orientation of the

  15. Crystal field spectra of lunar pyroxenes.

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

    1972-01-01

    Absorption spectra in the visible and near infrared regions have been obtained for pyroxene single crystals in rocks from the Apollo 11, 12, 14, and 15 missions. The polarized spectra are compared with those obtained from terrestrial calcic clinopyroxenes, subcalcic augites, pigeonites, and orthopyroxenes. The lunar pyroxenes contain several broad, intense absorption bands in the near infrared, the positions of which are related to bulk composition, Fe(2+) site occupancy and structure type of the pyroxene. The visible spectra contain several sharp, weak peaks mainly due to spin-forbidden transitions in Fe(2+). Additional weak bands in this region in Apollo 11 pyroxenes are attributed to Ti(3+) ions. Spectral features from Fe(3+), Mn(2+), Cr(3+), and Cr(2+) were not observed.

  16. Crystal-field analysis for RE 3+ ions in laser materials: II. Absorption spectra and energy levels calculations for Nd 3+ ions doped into SrLaGa 3O 7 and BaLaGa 3O 7 crystals and Tm 3+ ions in SrGdGa 3O 7

    Karbowiak, M.; Gnutek, P.; Rudowicz, C.; Ryba-Romanowski, W.

    2011-08-01

    Low temperature polarized absorption spectra are analyzed to achieve assignments of energy levels for Nd 3+ and Tm 3+ ions at monoclinic C s site symmetry in ABC 3O 7 crystals. Based on the concept of average optical center, the experimental energy levels for single crystals of SrLaGa 3O 7:Nd 3+ (SLG:Nd), BaLaGa 3O 7:Nd 3+ (BLG:Nd), and SrGdGa 3O 7:Tm 3+ (SGG:Tm) were analyzed in terms of the free-ion parameters and the crystal field (CF) ones, B kq. Assignments of the energy levels resolved in the spectra were done in stages applying the ascent/descent in symmetry method in CF analysis. The actual monoclinic C s site symmetry at the metal centers in ABC 3O 7 crystals and the approximated orthorhombic C 2v and tetragonal C 4v symmetry were considered. The starting values of B kq's for SLG:Nd and BLG:Nd crystals were obtained from superposition model (SPM) analysis. The final fitted crystal field parameters show high compatibility with the existing data for structurally similar ion-host systems. The obtained values of the intrinsic parameters provide basis for SPM analysis of CF parameters for rare earth ions in other similar systems, especially those exhibiting low-symmetry sites. The SPM parameters derived for SLG:Nd are used for simulation and assignment of the energy levels involved in the potential laser transitions at about 1800 nm due to Tm 3+ ions in SGG crystals. The evaluated emission cross-section is about two times lower than that obtained previously.

  17. Vibrationally high-resolved electronic spectra of MCl2 (M = C, Si, Ge, Sn, Pb) and photoelectron spectra of MCl2-

    Ran, Yibin; Pang, Min; Shen, Wei; Li, Ming; He, Rongxing

    2016-10-01

    We systematically studied the vibrational-resolved electronic spectra of group IV dichlorides using the Franck-Condon approximation combined with the Duschinsky and Herzberg-Teller effects in harmonic and anharmonic frameworks (only the simulation of absorption spectra includes the anharmonicity). Calculated results showed that the band shapes of simulated spectra are in accordance with those of the corresponding experimental or theoretical ones. We found that the symmetric bend mode in progression of absorption is the most active one, whereas the main contributor in photoelectron spectra is the symmetric stretching mode. Moreover, the Duschinsky and anharmonic effects exert weak influence on the absorption spectra, except for PbCl2 molecule. The theoretical insights presented in this work are significant in understanding the photophysical properties of MCl2 (M = C, Si, Ge, Sn, Pb) and studying the Herzberg-Teller and the anharmonic effects on the absorption spectra of new dichlorides of this main group.

  18. Spectra of Particulate Backscattering in Natural Waters

    Gordon, Howard, R.; Lewis, Marlon R.; McLean, Scott D.; Twardowski, Michael S.; Freeman, Scott A.; Voss, Kenneth J.; Boynton, Chris G.

    2009-01-01

    Hyperspectral profiles of downwelling irradiance and upwelling radiance in natural waters (oligotrophic and mesotrophic) are combined with inverse radiative transfer to obtain high resolution spectra of the absorption coefficient (a) and the backscattering coefficient (bb) of the water and its constituents. The absorption coefficient at the mesotrophic station clearly shows spectral absorption features attributable to several phytoplankton pigments (Chlorophyll a, b, c, and Carotenoids). The backscattering shows only weak spectral features and can be well represented by a power-law variation with wavelength (lambda): b(sub b) approx. Lambda(sup -n), where n is a constant between 0.4 and 1.0. However, the weak spectral features in b(sub b), suggest that it is depressed in spectral regions of strong particle absorption. The applicability of the present inverse radiative transfer algorithm, which omits the influence of Raman scattering, is limited to lambda < 490 nm in oligotrophic waters and lambda < 575 nm in mesotrophic waters.

  19. Reactor Neutrino Spectra

    Hayes, A C

    2016-01-01

    We present a review of the antineutrino spectra emitted from reactors. Knowledge of these and their associated uncertainties are crucial for neutrino oscillation studies. The spectra used to-date have been determined by either conversion of measured electron spectra to antineutrino spectra or by summing over all of the thousands of transitions that makeup the spectra using modern databases as input. The uncertainties in the subdominant corrections to beta-decay plague both methods, and we provide estimates of these uncertainties. Improving on current knowledge of the antineutrino spectra from reactors will require new experiments. Such experiments would also address the so-called reactor neutrino anomaly and the possible origin of the shoulder observed in the antineutrino spectra measured in recent high-statistics reactor neutrino experiments.

  20. Absorption spectroscopy of EBT model GAFCHROMIC film.

    Devic, Slobodan; Tomic, Nada; Pang, Zhiyu; Seuntjens, Jan; Podgorsak, Ervin B; Soares, Christopher G

    2007-01-01

    The introduction of radiochromic films has solved some of the problems associated with conventional 2D radiation detectors. Their high spatial resolution, low energy dependence, and near-tissue equivalence make them ideal for measurement of dose distributions in radiation fields with high dose gradients. Precise knowledge of the absorption spectra of these detectors can help to develop more suitable optical densitometers and potentially extend the use of these films to other areas such as the measurement of the radiation beam spectral information. The goal of this study is to present results of absorption spectra measurements for the new GAFCHROMIC film, EBT type, exposed to 6 MV photon beam in the dose range from 0 to 6 Gy. Spectroscopic analysis reveals that in addition to the two main absorption peaks, centered at around 583 and 635 nm, the absorption spectrum in the spectral range from 350 to 800 nm contains six more absorption bands. Comparison of the absorption spectra reveals that previous HD-810, MD-55, as well as HS GAFCHROMIC film models, have nearly the same sensitive layer base material, whereas the new EBT model, GAFCHROMIC film has a different composition of its sensitive layer. We have found that the two most prominent absorption bands in EBT model radiochromic film do not change their central wavelength position with change in a dose deposited to the film samples.

  1. Subgap Absorption in Conjugated Polymers

    Sinclair, M.; Seager, C. H.; McBranch, D.; Heeger, A. J; Baker, G. L.

    1991-01-01

    Along with X{sup (3)}, the magnitude of the optical absorption in the transparent window below the principal absorption edge is an important parameter which will ultimately determine the utility of conjugated polymers in active integrated optical devices. With an absorptance sensitivity of conjugated polymers poly(1,4-phenylene-vinylene) (and derivitives) and polydiacetylene-4BCMU in the spectral region from 0.55 eV to 3 eV. Our spectra show that the shape of the absorption edge varies considerably from polymer to polymer, with polydiacetylene-4BCMU having the steepest absorption edge. The minimum absorption coefficients measured varied somewhat with sample age and quality, but were typically in the range 1 cm{sup {minus}1} to 10 cm{sup {minus}1}. In the region below 1 eV, overtones of C-H stretching modes were observed, indicating that further improvements in transparency in this spectral region might be achieved via deuteration of fluorination.

  2. Comparative Analysis of Arsenic Speciation in Sediments of the Diaojiang River Using X-Ray Absorption Near Edge Structure Spectra and Sequential Chemical Extraction%刁江底泥砷形态的化学分级法与XANES方法比较

    蹇丽; 黄泽春; 刘永轩; 杨子良; 胡天斗

    2012-01-01

    采用XANES(X射线近边分析)方法和化学分级法,研究了刁江污染源区尾砂及刁江底泥的砷形态组成特征.XANES方法结果表明,尾砂中砷的形态主要以毒砂(FeAsS)存在,其相对百分含量为63%~99%;而刁江底泥中的砷形态主要是毒砂、砷酸盐和亚砷酸盐,其中毒砂的比例较高,表现出典型的尾砂污染特征.化学分级法结果表明,尾砂中砷形态主要是残渣态砷(Res-As),而底泥中的砷主要以铁合态、钙合态及残渣态形式存在.刁江底泥中毒砂相对百分含量和残渣态砷随着与污染源区距离的增大而减小,砷酸盐和亚砷酸盐则呈相反的趋势.化学分级法和XANES方法所反映的刁江底泥和污染源的砷形态组成和变化趋势总体上较为一致,但这2种方法所获得的定量数据存在一定的差异.%Sequential chemical extraction method and X-Ray absorption near edge structure (XANES) spectra were used to investigate arsenic speciation in sediments of the Diaojiang River and tailings from a pollution source area. XANES spectra showed that arsenic was mainly present as arsenopyrite (FeAsS) in the tailings, with range from 63% to 99%. Arsenic fractions in the sediments were mainly present as arsenite, arsenate and arsenopyrite. A high proportion of FeAsS in the sediments showed the typical character of a mining tailing contaminated river. The relative percentage contents of FeAsS and Res-As in the sediments gradually decreased with the increase of distance to the pollution sources, while arsenite and arsenate showed the opposite pattern. The results from sequential chemical extraction method and XANES spectra showed that the composition and trend of arsenic speciation in pollution sources and sediments of the Diaojiang River were generally in good agreement, although the quantitative data from the two methods showed some differences.

  3. Far-IR and THz Absorption Spectra Studies of Metronidazole, Tinidazole and Ornidazole%甲硝唑、替硝唑和奥硝唑药品的远红外与太赫兹吸收光谱研究

    张振伟; 左剑; 张存林

    2012-01-01

    Metronidazole, tinidazole and ornidazole are 5-nitro-imidazole medicines used particularly for anaerobic bacteria and protozoa infections. The present paper reports that terahertz time-domain spectroscopy (THz-TDS) and Fourier transform infra-red spectroscopy (Far-FTIR) were used to measure the fingerprint spectra of metronidazole, tinidazole and ornidazole in the frequency range of 0. 9-19. 5 THz under the room temperature. In addition, THz-TDS was also used to measure the absorption spectra of pure tinidazole and tinidazole tablets from different manufactures between 0. 2 and 2. 2 THz. In parallel with the experimental study, the cross correlation analysis was applied to compare the array of correlation coefficients between pure tinidazole and different tinidazole tablets. Results show that the method is rapid, simple and accurate to identify their effective chemical compositions and stability when the FTIR and THz spectra data combine with the array of correlation coefficient. Our research provides a visual approach to the standardization and modernization of the quality control in the production and sale of such drugs.%甲硝唑、替硝唑和奥硝唑为5'-硝基咪唑类化合物,常用于抗厌氧菌和抗滴虫治疗.运用太赫兹时域光谱技术(THz-TDS)和傅里叶变换红外光谱(FTIR)技术在室温环境中测量了三种药品在0.9~19.5THz波段的光谱特性,得到其指纹谱.另外,通过探测替硝唑参照品和不同厂家、不同批次替硝唑药片在太赫兹波段的光谱信息,结合相关系数法、阵列相关系数法等信息处理技术对光谱信号进行数据挖掘;最终建立了一种能够快速、有效、系统地鉴定替硝唑片活性成分和稳定性的分析方法.研究结果为此类药品生产和销售质量的规范化和现代化提供了可视化途径.

  4. Phobos surface spectra mineralogical modeling

    Pajola, M.; Lazzarin, M.; Dalle Ore, C. M.; Cruikshank, D. P.; Roush, T. L.; Pendleton, Y.; Bertini, I.; Magrin, S.; Carli, C.; La Forgia, F.; Barbieri, C.

    2014-04-01

    A mineralogical model composed of a mixture of Tagish Lake meteorite (TL) and Pyroxene Glass (PM80) was presented in [1] to explain the surface reflectance of Phobos from 0.25 to 4.0 μm. The positive results we obtained, when comparing the OSIRIS data [2] extended in wavelength to include the [3,4] spectra, forced us to perform a wider comparison between our TL-PM80 model and the CRISM and OMEGA Phobos spectra presented in [5]. Such spectra cover three different regions of interest (ROIs) situated in the Phobos sub-Mars hemisphere: the interior of the Stickney crater, its eastern rim, and its proximity terrain southeast of the Reldresal crater. We decided to vary the percentage mixture of the components of our model (80% TL, 20% PM80), between pure TL and pure PM80, by means of the radiative transfer code based on the [6] formulation of the slab approximation. Once this spectral range was derived, see Fig. 1, we attempted to compare it with the [5] spectra between 0.4 and 2.6 μm, i.e. below the thermal emitted radiation, to see if any spectral match was possible. We observed that CRISM scaled spectra above 1.10 μm fall within pure Tagish Lake composition and the [1] model. The CRISM data below 1.10 μm present more discrepancies with our models, in particular for the Stickney's rim spectrum. Nevertheless the TL and PM80 components seem to be good mineralogical candidates on Phobos. We performed the same analysis with the OMEGA data and, again, we found out that the Stickney's rim spectrum lies out of our model range, while the two remaining spectra still lie between pure TL and 80% TL - 20% PM80, but indicating that a different, more complicated mixture is expected in order to explain properly both the spectral trend and the possible absorption bands located above 2.0 μm. Within this analysis, we point out that a big fraction of TL material (modeled pure or present with a minimum percentage of 80% mixed together with 20% PM80) seems to explain Phobos spectral

  5. The HI absorption 'Zoo'

    Gereb, K; Morganti, R; Oosterloo, T A

    2014-01-01

    We present an analysis of the HI absorption in a sample of 101 flux-selected radio AGN (S_1.4 GHz > 50 mJy) observed with the Westerbork Synthesis Radio Telescope (WSRT). HI absorption is detected in 32 galaxies, showing a broad variety of widths, shapes and kinematical properties. We characterize the HI spectra of the individual detections using the busy function (Westmeier et al. 2014). With the goal of identifying different morphological structures of HI, we study the kinematical and radio source properties of the detections as function of their width. Narrow lines (FWHM = 500 km/s). These detections are good candidates for being HI outflows. The detection rate of HI outflows is 5 percent in the total radio AGN sample. This fraction represents a lower limit, however it could suggests that, if outflows are a characteristic phenomenon of all radio sources, they would have a short depletion timescale compared to the lifetime of the AGN. Blueshifted and broad/asymmetric lines are more often present among young...

  6. Determining neutrino absorption spectra at ultra-high energies

    Scholten, O.; van Vliet, A. R.

    2008-01-01

    A very efficient method for measuring 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

  7. Absorption-Edge-Modulated Transmission Spectra for Water Contaminant Monitoring

    2016-03-31

    Govender, K. Chetty, H. Bulcock, “A Review of Hyperspectral Remote Sensing and Its Application in Vegetation and Water Resource Studies,” Water SA...Spectroscopy and Chemometrics for the Detection of Undesirable Substances in Food and Feed,” Chemometrics and Intelligent Laboratory Systems, Vol. 117, No. 1

  8. Optical absorption spectra of tourmaline crystals from Altay,China

    Xueliang Liu; Xiqi Feng; Manliang Fan; Shouguo Guo

    2011-01-01

    @@ Tourmaline is an important functional and gem material.The current study examines pink,green,and brownish-green tourmalines from Altay deposit.Based on X-ray fluorescence(XRF) quantitative analyses and ultraviolet-visible-near-infrared(UV-VIS-NIR) spectral analyses in combination with annealing experiments,the color center of tourmaline is found to be related to the d一d transitions of ions or the d-d transitions of exchange coupled ions.Annealing treatment affects the color improvement of tourmaline crystals.%Tourmaline is an important functional and gem material. The current study examines pink, green, and brownish-green tourmalines from Altay deposit. Based on X-ray fluorescence (XRF) quantitative analyses and ultrariolet-visible-near-infrared (UV-VIS-NIR.) spectral analyses in combination with annealing experiments, the color center of tourmaline is found to be related to the d - d transitions of ions or the d - d transitions of exchange coupled ions. Annealing treatment affects the color improvement of tourmaline crystals.

  9. Atmospheric Absorption Parameters for Laser Propagation

    2007-11-02

    high-resolution, good photometric accuracy data for numerous bands in the 3-5 Am region, using the facility at Kitt Peak National Solar Observatory. The...L49-L52 (2001). 44. A. Castrillo, G. Gagliardi, G. Casa , and L. Gianfrani, "Combined interferometric and absorption-spectroscopic technique for...from FT visible solar absorption spectra and evaluation of spectroscopic databases," JQRST 82, 133-150 (2003). 53. D. Jacquemart, R.R. Gamache, and L.S

  10. Control of photodetachment spectra through laser dressing

    Morrison, Nathan; Greene, Chris

    2013-05-01

    Photodetachment and photoionization spectra often display rich resonance structures. The properties of these spectra can be modified through dressing with intense laser fields, providing control over photon absorption and the emitted electron. We present a Floquet R-matrix method for calculating photodetachment cross sections in the presence of a dressing laser. The full wave functions in the Floquet formalism for bound and escaping electrons are found by solving the Schrödinger equation near the atomic core and applying analytic boundary conditions outside of the interaction region. These calculations are used to investigate the modification of existing resonances, such as modifying the shape, or q parameter, of Feshbach resonances. We also investigate the creation of new resonances in cases where high-lying bound states become autoionizing through the absorption of dressing laser photons. This work was supported by the DOE.

  11. Experimental Investigation on Terahertz Spectra of Amphetamine Type Stimulants

    SUN Jin-Hai; SHEN Jing-Ling; LIANG Lai-Shun; XU Xiao-Yu; LIU Hai-Bo; ZHANG Cun-Lin

    2005-01-01

    @@ The spectral absorption features of three amphetamine-type stimulants (ATS) belonging to illicit drugs have been studied with terahertz (THz) time-domain spectroscopy (THz-TDS) and the characteristic absorption spectra (fingerprint spectra) are obtained in the range from 0.2 to 2.5 THz. Fingerprint spectra of illicit drugs in terahertz band are bases to detect and to inspect nondestructively illicit drugs with terahertz technique. With fingerprint spectra of illicit drugs and strong penetrability for cloths, paper bags and leathered or plastic luggage terahertz technique would be better than other techniques in illicit drugs detection and inspection. Thus, this work would contribute to the building of corresponding fingerprint spectra database of illicit drugs and provide experimental bases for using of terahertz detection apparatus in drugs nondestructive detection and inspection in the future.

  12. Experimental Investigation on Terahertz Spectra of Amphetamine Type Stimulants

    Sun, Jin-Hai; Shen, Jing-Ling; Liang, Lai-Shun; Xu, Xiao-Yu; Liu, Hai-Bo; Zhang, Cun-Lin

    2005-12-01

    The spectral absorption features of three amphetamine-type stimulants (ATS) belonging to illicit drugs have been studied with terahertz (THz) time-domain spectroscopy (THz-TDS) and the characteristic absorption spectra (fingerprint spectra) are obtained in the range from 0.2 to 2.5 THz. Fingerprint spectra of illicit drugs in terahertz band are bases to detect and to inspect nondestructively illicit drugs with terahertz technique. With fingerprint spectra of illicit drugs and strong penetrability for cloths, paper bags and leathered or plastic luggage terahertz technique would be better than other techniques in illicit drugs detection and inspection. Thus, this work would contribute to the building of corresponding fingerprint spectra database of illicit drugs and provide experimental bases for using of terahertz detection apparatus in drugs nondestructive detection and inspection in the future.

  13. The influence of laser pulse on the photoabsorption spectra of Li atom in strong external field

    WANG; Dehua; LIN; Shenglu

    2006-01-01

    Using the time-dependent perturbation theory and the calculation formula of the single- and double-pulse absorption spectra of the atom in strong external fields, we calculate the single- and double-pulse absorption spectra of Li atom in strong magnetic field for different pulse widths. The results show that a pulse of some width can reduce the contribution of the short period closed orbits and eliminate the contribution of the long period orbits. Compared with the single-pulse absorption spectra, we found that for some phase differences, the double-pulse laser absorption spectra are strengthened; while for others, they are reduced. Therefore, we can use the pulse laser to control the oscillation of the absorption spectra and obtain the optimization object.

  14. Reflectance spectra of subarctic lichens

    Petzold, Donald E.; Goward, Samuel N.

    1988-01-01

    Lichens constitute a major portion of the ground cover of high latitude environments, but little has been reported concerning their in situ solar spectral reflectance properties. Knowledge of these properties is important for the interpretation of remotely sensed observations from high latitude regions, as well as in studies of high latitude ecology and energy balance climatology. The spectral reflectance of common boreal vascular plants is similar to that of vascular plants of the midlatitudes. The dominant lichens, in contrast, display variable reflectance patterns in visible wavelengths. The relative reflectance peak at 0.55 microns, common to green vegetation, is absent or indistinct in spectra of pervasive boreal forest and tundra lichens, despite the presence of chlorophyll in the inner algal cells. Lichens of the dominant genus, Cladina, display strong absorption of ultraviolet energy and short-wavelength blue light relative to their absorption in other visible wavelengths. Since the Cladinae dominate both the surface vegetation in open woodlands of the boreal forest and the low arctic tundra, their unusual spectral reflectance patterns will enable accurate monitoring of the boreal forest-tundra ecotone and detection of its vigor and movement in the future.

  15. A cylindrical furnace for absorption spectral studies

    R Venkatasubramanian

    2001-06-01

    A cylindrical furnace with three heating zones, capable of providing a temperature of 1100°C, has been fabricated to enable recording of absorption spectra of high temperature species. The temperature of the furnace can be controlled to ± 1°C of the set temperature. The salient feature of this furnace is that the material being heated can be prevented from depositing on the windows of the absorption cell by maintaining a higher temperature at both the ends of the absorption cell.

  16. Valence-to-core-detected X-ray absorption spectroscopy

    Hall, Eleanor R.; Pollock, Christopher J.; Bendix, Jesper;

    2014-01-01

    X-ray absorption spectroscopy (XAS) can provide detailed insight into the electronic and geometric structures of transition-metal active sites in metalloproteins and chemical catalysts. However, standard XAS spectra inherently represent an average contribution from the entire coordination...

  17. THz induced nonlinear absorption in ZnTe

    Pedersen, Pernille Klarskov; Jepsen, Peter Uhd

    2015-01-01

    Absorption spectra of ZnTe during strong-field THz interaction are investigated. Bleaching of the difference phonon modes below the fundamental TO mode is observed when field strengths higher than 4 MV/cm are applied.......Absorption spectra of ZnTe during strong-field THz interaction are investigated. Bleaching of the difference phonon modes below the fundamental TO mode is observed when field strengths higher than 4 MV/cm are applied....

  18. Trace gas absorption spectroscopy using functionalized microring resonators.

    Stievater, Todd H; Pruessner, Marcel W; Park, Doewon; Rabinovich, William S; McGill, R Andrew; Kozak, Dmitry A; Furstenberg, Robert; Holmstrom, Scott A; Khurgin, Jacob B

    2014-02-15

    We detect trace gases at parts-per-billion levels using evanescent-field absorption spectroscopy in silicon nitride microring resonators coated with a functionalized sorbent polymer. An analysis of the microring resonance line shapes enables a measurement of the differential absorption spectra for a number of vapor-phase analytes. The spectra are obtained at the near-infrared overtone of OH-stretch resonance, which provides information about the toxicity of the analyte vapor.

  19. The HI absorption "Zoo"

    Geréb, K.; Maccagni, F. M.; Morganti, R.; Oosterloo, T. A.

    2015-03-01

    We present an analysis of the H I 21 cm absorption in a sample of 101 flux-selected radio AGN (S1.4 GHz> 50 mJy) observed with the Westerbork Synthesis Radio Telescope (WSRT). We detect H I absorption in 32 objects (30% of the sample). In a previous paper, we performed a spectral stacking analysis on the radio sources, while here we characterize the absorption spectra of the individual detections using the recently presented busy function. The H I absorption spectra show a broad variety of widths, shapes, and kinematical properties. The full width half maximum (FWHM) of the busy function fits of the detected H I lines lies in the range 32 km s-1 200 km s-1). We study the kinematical and radio source properties of each group, with the goal of identifying different morphological structures of H I. Narrow lines mostly lie at the systemic velocity and are likely produced by regularly rotating H I disks or gas clouds. More H I disks can be present among galaxies with lines of intermediate widths; however, the H I in these sources is more unsettled. We study the asymmetry parameter and blueshift/redshift distribution of the lines as a function of their width. We find a trend for which narrow profiles are also symmetric, while broad lines are the most asymmetric. Among the broadest lines, more lines appear blueshifted than redshifted, similarly to what was found by previous studies. Interestingly, symmetric broad lines are absent from the sample. We argue that if a profile is broad, it is also asymmetric and shifted relative to the systemic velocity because it is tracing unsettled H I gas. In particular, besides three of the broadest (up to FW20 = 825 km s-1) detections, which are associated with gas-rich mergers, we find three new cases of profiles with blueshifted broad wings (with FW20 ≳ 500 km s-1) in high radio power AGN. These detections are good candidates for being HI outflows. Together with the known cases of outflows already included in the sample (3C 293 and

  20. Raman Spectra of Glasses

    1986-11-30

    17), Raman spectra, plus a , . theoretical treatment of the data, f complex fluorozirconate 14 I anions in ZBLAN glasses and melts (16), and...based ZBLAN glasses ) 17. ICORS (International Conference on Raman Spectroscopy) Proceedings, London, England. Conferencf 5-9 Sep 88. (Molten silica...RESEARCH FINAL REPORT DTIC CONTRACT N00014-81-K-0501 &JELECTE 1 MAY 81 -- 30 NOV 86 EJJAN041989 V "RAMAN SPECTRA OF GLASSES " 0 During the five years of the

  1. Oxygen Absorption in Cooling Flows.

    Buote

    2000-04-01

    The inhomogeneous cooling flow scenario predicts the existence of large quantities of gas in massive elliptical galaxies, groups, and clusters that have cooled and dropped out of the flow. Using spatially resolved, deprojected X-ray spectra from the ROSAT PSPC, we have detected strong absorption over energies approximately 0.4-0.8 keV intrinsic to the central approximately 1&arcmin; of the galaxy NGC 1399, the group NGC 5044, and the cluster A1795. These systems have among the largest nearby cooling flows in their respective classes and low Galactic columns. Since no excess absorption is indicated for energies below approximately 0.4 keV, the most reasonable model for the absorber is warm, collisionally ionized gas with T=105-106 K in which ionized states of oxygen provide most of the absorption. Attributing the absorption only to ionized gas reconciles the large columns of cold H and He inferred from Einstein and ASCA with the lack of such columns inferred from ROSAT and also is consistent with the negligible atomic and molecular H inferred from H i and CO observations of cooling flows. The prediction of warm ionized gas as the product of mass dropout in these and other cooling flows can be verified by Chandra and X-Ray Multimirror Mission.

  2. Single metal nanoparticle absorption spectroscopy and optical characterization

    Muskens, O. L.; Del Fatti, N.; Vallée, F.; Huntzinger, J. R.; Billaud, P.; Broyer, M.

    2006-02-01

    Optical absorption spectra of small single metal nanoparticles are measured using a far-field technique combining a spatial modulation microscope with a broadband light source. Quantitative determination of the spectral and polarization dependencies of the absorption cross section of individual gold nanoparticles permits precise determination of their geometrical properties in excellent agreement with transmission electron microscopy measurements.

  3. Optical absorption of charged excitons in semiconducting carbon nanotubes

    Rønnow, Troels Frimodt; Pedersen, Thomas Garm; Cornean, Horia

    2012-01-01

    In this article we examine the absorption coefficient of charged excitons in carbon nanotubes. We investigate the temperature and damping dependence of the absorption spectra. We show that the trion peak in the spectrum is asymmetric for temperatures greater than approximately 1 K whereas the abs...

  4. Absorption Complex between Porphyrin and Phenothiazine in Reverse Micelles

    2002-01-01

    The interaction between amphiphilic porphyrin and phenothiazine in AOT/isooctane/ water reverse micelle was investigated by UV-Vis spectra. A new absorption complex between the two species is formed in such circumstances, which is ascribed to the enrichment of the components by the reverse micelle. The fluorescence quenching of CHTTP by PTH becomes more efficient after the formation of the absorption complex.

  5. Aerosol Absorption Measurements in MILAGRO.

    Gaffney, J. S.; Marley, N. A.; Arnott, W. P.; Paredes-Miranda, L.; Barnard, J. C.

    2007-12-01

    to carbonyl- and nitro- functional groups on conjugated and aromatic organic structures (e.g. PAH, and terpene derived products). Using 12-hour fine (0.1-1.0 micron) aerosol samples collected in the field on quartz filters, uv/vis and infrared spectra were obtained in the laboratory using integrating spheres and diffuse reflectance spectroscopy, respectively. An inter-comparison of the "real-time" measurements made by the photo-acoustic, aethalometer and MAAP techniques have been described. In addition, the in situ aethalometer (seven-channel) results are compared with continuous integrating sphere uv-visible spectra to examine the angstrom absorption coefficient variance. These results will be briefly overviewed and the specific posters detailing these results will be highlighted highlighted. This work was performed as part of the Department of Energy's Megacity Aerosol Experiment - Mexico City under the support of the Atmospheric Science Program. "This researchwas supported by the Office of Science (BER), U. S. Department of Energy, Grant No. DE-FG02-07ER64329.

  6. Calculation of the Infrared Absorption for MX Compounds

    2003-01-01

    In the theory calculation of lattice vibration, one acoustic and three optical branches were found to compose the phonon vibrating spectrum.Some isolated modes with frequencies lying outside the continuum branches will arise under the defect states.These local model results in the sharp peaks in the infrared absorption and Raman spectra.From calculation of the infrared absorption,the local mode with the infrared activity is obtained in the infrared absorption spectrum of MX compounds.

  7. The Vibrational Spectra of Bactericide molecules: Terahertz Spectroscopy and Density Functional Theory Calculations

    Wang Xiaowei; Wang Qiang, E-mail: qiangwang@cjlu.edu.cn [Department of Quality and Safety Engineering, China Jiliang University, Hangzhou, 310018 (China)

    2011-02-01

    In the room temperature and nitrogen conditions, we presented well-resolved absorption spectra and indexes of refraction of bactericide molecules in the far infrared radiation (FIR) spectral region recorded by terahertz time-domain spectroscopy (THz-TDS). As illustrative examples we discussed the absorption spectra of captan and folpet in THz region. The absorption coefficient and index of refraction of them were obtained. Meanwhile, density functional theory (DFT) with software package Gaussian 03 using B3LYP theory was employed for optimization and vibration analysis. With the help of Gaussian View 3.09, the distinct absorption peaks of those molecules were assigned with reliable accuracy. They were caused by intermolecular hydrogen-bonding, molecular torsion or vibration modes, absorption of water molecules, etc. As the absorption spectra are highly sensitive to the overall structure and configuration of the molecules, the THz-TDS procedure can provide a direct fingerprint of the molecular structure or conformational state of a compound.

  8. Spectra and strains

    Golyshev, V

    2008-01-01

    This is a blend of two informal reports on the activities of the seminar on Galois representations and mirror symmetry given at the Conference on classification problems and mirror duality at the Steklov Institute, in March 2006, and at the Seminar on Algebra, Geometry and Physics at MPI, in November 2007. We assess where we are on the issue of the spectra of Fano varieties, and state problems. We introduce higher dimensional irreducible analogues of dessins, the low ramified sheaves, and hypothesize that Fano spectra relate to their geometric conductors. We give a recipe to a physicist.

  9. Microscopic Theory and Simulation of Quantum-Well Intersubband Absorption

    Li, Jianzhong; Ning, C. Z.

    2004-01-01

    We study the linear intersubband absorption spectra of a 15 nm InAs quantum well using the intersubband semiconductor Bloch equations with a three-subband model and a constant dephasing rate. We demonstrate the evolution of intersubband absorption spectral line shape as a function of temperature and electron density. Through a detailed examination of various contributions, such as the phase space filling effects, the Coulomb many-body effects and the non-parabolicity effect, we illuminate the underlying physics that shapes the spectra. Keywords: Intersubband transition, linear absorption, semiconductor heterostructure, InAs quantum well

  10. Analysis of interference in attosecond transient absorption in adiabatic condition

    Dong, Wenpu; Wang, Xiaowei; Zhao, Zengxiu

    2015-01-01

    We simulate the transient absorption of attosecond pulses of infrared laser-dressed atoms by considering a three-level system with the adiabatic approximation. We study the delay-dependent interference features in the transient absorption spectra of helium atoms from the perspective of the coherent interaction processes between the attosecond pulse and the quasi-harmonics, and find that many features of the interference fringes in the absorption spectra of the attosecond pulse can be attributed to the coherence phase difference. And the modulation signals of laser-induced sidebands of the dark state is found related to the dark state with population modulated by the dressing field.

  11. Study of optical absorption, visible emission and NIR–vis luminescence spectra of Tm{sup 3+}/Yb{sup 3+}, Ho{sup 3+}/Yb{sup 3+} and Tm{sup 3+}/Ho{sup 3+}/Yb{sup 3+} doped tellurite glasses

    Seshadri, M., E-mail: seshumeruva@gmail.com [Institute of Physics, University of Campinas, UNICAMP, P.O. Box 6165, Campinas 13083-970 (Brazil); Barbosa, L.C.; Cordeiro, C.M.B.; Radha, M. [Institute of Physics, University of Campinas, UNICAMP, P.O. Box 6165, Campinas 13083-970 (Brazil); Sigoli, F.A. [Institute of Chemistry, University of Campinas, UNICAMP, P.O. Box 6154, Campinas 13083-970 (Brazil); Ratnakaram, Y.C. [Department of Physics, Sri Venkateswara University, SVU, Tirupat 517502 (India)

    2015-10-15

    Tm{sup 3+}/Yb{sup 3+}, Ho{sup 3+}/Yb{sup 3+} co-doped and Tm{sup 3+}/Ho{sup 3+}/Yb{sup 3+} triply doped TeO{sub 2}–Bi{sub 2}O{sub 3}–ZnO–Li{sub 2}O–Nb{sub 2}O{sub 5} (TBZLN) tellurite glasses were prepared by melt quenching method. Judd–Ofelt intensity parameters (Ω{sub λ}, λ=2, 4 and 6), radiative transition probabilities, branching ratios and radiative lifetimes of Tm{sup 3+}, Ho{sup 3+} ions in co-doped TBZLN glasses were calculated from the optical absorption spectra. Excitation, visible luminescence and decay lifetimes in visible region were also investigated. The stimulated emission and gain cross-sections for the Tm{sup 3+}:{sup 3}F{sub 4}→{sup 3}H{sub 6} (1700 nm) and Ho{sup 3+}:{sup 5}I{sub 7}→{sup 5}I{sub 8} (1956 nm) transitions in co-doped TBZLN glasses have been analyzed and compared with those of other reported glasses. Up-conversion luminescence was observed in TBZLN glasses under 980 nm laser excitation and energy transfer mechanisms have been discussed. Finally, CIE color co-ordinates were calculated and it is observed that the color co-ordinates fall in blue and green regions for Tm{sup 3+}/Yb{sup 3+} and Ho{sup 3+}/Yb{sup 3+} co-doped TBZLN glasses, respectively. A subsequent shift in color co-ordinates from green to greenish-yellow region has been observed with an increase in the concentration (0.1, 0.5 and 1.0 mol%) of Tm{sup 3+} ions in Tm{sup 3+}/Ho{sup 3+}/Yb{sup 3+} triply doped TBZLN glasses. - Highlights: • High degree of covalecy of RE–O bond in co-doped TBZLN glasses was observed. • Tm{sup 3+}:{sup 1}D{sub 2}→{sup 3}F{sub 4} and Ho{sup 3+}:{sup 5}F{sub 4}({sup 5}S{sub 2})→{sup 5}I{sub 8} transitions show high emission cross-section. • Visible and strong 793 nm emission was observed when pumped by 980 nm diode laser. • Triply doped glasses exhibits tunable emission intensity by increasing Tm{sup 3+} ions.

  12. 基于紫外吸收光谱法的吡唑类硝化抑制剂在土壤中的水解研究%The Study of Hydrolyzation of Pyrazole Nitrification Inhibitors in Soil Based on Ultraviolet Absorption Spectra

    史云峰; 张丽莉; 赵牧秋

    2011-01-01

    为研究不同形态吡唑类硝化抑制剂施入土壤后的转化过程,以3-甲基吡唑(MP)及其衍生物的紫外吸收光谱为基础,分别进行了1-甲氨酰基-3-甲基吡唑(CMP)、1-羟甲基-3-甲基吡唑(HMP)和3-甲基吡唑磷酸盐(MPP)在土壤中的水解反应试验.结果表明,CMP、HMP和MPP 3种吡唑类硝化抑制剂添加到土壤中后,均会水解为MP,通过甲胺酰化、羟甲基化和中和反应处理吡唑类化合物,只能改变其存在形态和物理特征,并不能提高吡唑类化合物的硝化抑制效果.土壤中存在的能催化C-N键水解的微生物或酶可能会使水解反应加速.%In order to study the translation process of pyrazole nitrification inhibitors in different forms applied in soil, based on the determination of ultraviolet absorption spectra of 3-methylpyrazole (MP) and it derivations, the author studied the hydrolyzation of l-carboxamide-3-methylpyrazole (CMP), l-hydroxymethyl-3-methylpyrazole (HMP) and 3-methylpyrazole phosphate (MPP) in soil, respectively. The results showed that three nitrification inhibitors CMP, HMP and MPP, would hydrolyzed to MP when applied to soil. The neutralization and introduction of carboxamide or hydroxymethyl would unchanged the effect of MP, but only changed the form and physical characteristics. The microorganism and enzyme in soil which catalyzed hydrolyzation of C-N might increase the hydrolyzation.

  13. Atomic Spectra Database (ASD)

    SRD 78 NIST Atomic Spectra Database (ASD) (Web, free access)   This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.

  14. Computer Processing Of Tunable-Diode-Laser Spectra

    May, Randy D.

    1991-01-01

    Tunable-diode-laser spectrometer measuring transmission spectrum of gas operates under control of computer, which also processes measurement data. Measurements in three channels processed into spectra. Computer controls current supplied to tunable diode laser, stepping it through small increments of wavelength while processing spectral measurements at each step. Program includes library of routines for general manipulation and plotting of spectra, least-squares fitting of direct-transmission and harmonic-absorption spectra, and deconvolution for determination of laser linewidth and for removal of instrumental broadening of spectral lines.

  15. Calculation of Vibrational Energy-Spectra of α-Helical Protein Molecules and Its Properties

    PANG XiaoFeng; CHEN XiangRong

    2002-01-01

    The quantum vibrational energy-spectra of amide-Is in alpha-protein molecules are calculated by using the discretely nonlinear Schrodinger equation and physical parameters appropriate to the systems on the basis of theory of bio-energy transport. The numerical results for the energy-spectra are basically consistent with the experimental values obtained by the infrared absorption and Raman scattering and emission-spectra of infrared lights of person's hand-fingers. Utilizing the energy-spectra we explain the laser-Raman spectrum from metabolically active E. Coli. and give some features of the infrared absorption of the protein molecules.

  16. Correcting attenuated total reflection-fourier transform infrared spectra for water vapor and carbon dioxide

    Bruun, Susanne Wrang; Kohler, Achim; Adt, Isabelle

    2006-01-01

    Fourier transform infrared (FT-IR) spectroscopy is a valuable technique for characterization of biological samples, providing a detailed fingerprint of the major chemical constituents. However, water vapor and CO(2) in the beam path often cause interferences in the spectra, which can hamper...... an absorption band from either water vapor or CO(2). From two calibration data sets, gas model spectra were estimated in each of the four spectral regions, and these model spectra were applied for correction of gas absorptions in two independent test sets (spectra of aqueous solutions and a yeast biofilm (C...

  17. Probing low-redshift galaxies using quasar absorption lines with an emphasis on Ca II absorption

    Sardane, Gendith M.

    2016-05-01

    We searched for intervening CaII absorption in nearly 95,000 quasar spectra with i≤20 from the Sloan Digital Sky Survey(SDSS) data releases DR7+DR9. Our identification of >400 CaII systems is the largest compilation of CaII absorbers in a blind search. (Abstract shortened by ProQuest.).

  18. OPTICAL SPECTRA OF LOW-DIMENSIONAL SEMICONDUCTORS

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

    2003-01-01

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

  19. THz spectra of five borates crystals

    2008-01-01

    Terahertz spectral responses have been studied for five borate crystals Na5[B2P3O13](NBP),Zn3BPO (ZBP),SrB4O7(SBO),Na3La9O3(BO3)8(NLBO)and PbB4O7(PBO).It is found that the samples had good transmission in 0.25-1.5 THz region.Both SBO and NLBO have an absorption coefficient less than 10cm-1.Among them,SBO has not only the smallest absorption coefficient but also a very flat dispersion in the frequency region under investigation.Distinct resonance absorption peaks are observed for ZBP at v1=1.4 THz,v2=2.0 THz and SBO at v=2.4 THz.In the spectrum of PBO,two 8bnormal dispersions appear in the frequency regions 1.44-1.74 and 2.2-2.5 THz.The absorption coetficients and refraction indices of the five crystals are extracted from the THz time-domain(THz-TDB)spectra in 0.25-2.5 THz region.The properties and origins of the spectral responses are addressed.

  20. Molecular hydrogen absorption systems in SDSS

    Balashev, S A; Ivanchik, A V; Varshalovich, D A; Petitjean, P; Noterdaeme, P

    2014-01-01

    We present a systematic search for molecular hydrogen absorption systems at high redshift in quasar spectra from the Sloan Digital Sky Survey (SDSS) II Data Release 7 and SDSS-III Data Release 9. We have selected candidates using a modified profile fitting technique taking into account that the Ly$\\alpha$ forest can effectively mimic H$_2$ absorption systems at the resolution of SDSS data. To estimate the confidence level of the detections, we use two methods: a Monte-Carlo sampling and an analysis of control samples. The analysis of control samples allows us to define regions of the spectral quality parameter space where H$_2$ absorption systems can be confidently identified. We find that H$_2$ absorption systems with column densities $\\log {\\rm N_{H_2}} > 19$ can be detected in only less than 3% of SDSS quasar spectra. We estimate the upper limit on the detection rate of saturated H$_2$ absorption systems ($\\log {\\rm N_{H_2}} > 19$) in Damped Ly-$\\alpha$ (DLA) systems to be about 7%. We provide a sample of ...

  1. A new model for quasar absorption clouds

    Doroshkevich, A.G. (Academy of Sciences of USSR, Moscow (USSR). Inst. of Applied Mathematics); Muecket, J.P.; Mueller, V. (Academy of Sciences of GDR, Potsdam (German Democratic Republic). Central Inst. for Astrophysics)

    1990-09-15

    A local model for intervening absorption clouds in quasar spectra is discussed. At the boundary of cold clouds in the hot intergalactic gas a non-linear temperature profile results from electron heat conductivity and radiative energy losses both depending on ionization rates. This transition region causes the excitation of a wide range of ionization levels in the heavy elements of the gas. The predicted column densities along the line-of-sight are comparable with data from identified metal absorption systems at high redshifts. (author).

  2. A transient absorption study of allophycocyanin

    Y J Shiu; J M Zhang; M Hayashi; V Gulbinas; C M Yang; S H Lin

    2002-12-01

    Transient dynamics of allophycocyanin trimers and monomers are observed by using the pump-probe, transient absorption technique. The origin of spectral components of the transient absorption spectra is discussed in terms of both kinetics and spectroscopy. We find that the energy gap between the ground and excited states of the unexcited subunit of allophycocyanin monomer decreases via an interaction with another excited subunit. For allophycocyanin trimer, we find that the fast dynamics results from the fast internal conversion and the first excited state is the only one electronic state which can trap the final population.

  3. Anomalous absorption of laser light on ion acoustic fluctuations

    Rozmus, Wojciech; Bychenkov, Valery Yu.

    2016-10-01

    Theory of laser light absorption due to ion acoustic turbulence (IAT) is discussed in high Z plasmas where ion acoustic waves are weakly damped. Our theory applies to the whole density range from underdense to critical density plasmas. It includes an absorption rate for the resonance anomalous absorption due to linear conversion of electromagnetic waves into electron plasma oscillations by the IAT near the critical density in addition to the absorption coefficient due to enhanced effective electron collisionality. IAT is driven by large electron heat flux through the return current instability. Stationary spectra of IAT are given by weak plasma turbulence theory and applied in description of the anomalous absorption in the inertial confinement fusion plasmas at the gold walls of a hohlraum. This absorption is anisotropic in nature due to IAT angular anisotropy and differs for p- and s-polarization of the laser radiation. Possible experiments which could identify the resonance anomalous absorption in a laser heated plasma are discussed.

  4. D-xylose absorption

    ... this page: //medlineplus.gov/ency/article/003606.htm D-xylose absorption To use the sharing features on this page, please enable JavaScript. D-xylose absorption is a laboratory test to determine ...

  5. First light with Trident: multi-platform synthetic quasar spectra

    Silvia, Devin W.; Hummels, Cameron B.; Smith, Britton

    2017-01-01

    Observational efforts to better understand the nature of the intergalactic and circumgalactic media have relied heavily on the information encoded in the absorption line systems of quasar spectra. Numerical simulations of large-scale structure and galaxy evolution are well-suited to explore the properties of those same media owing to the relative ease with which one can access physical quantities from complex, three-dimensional data. However, a difficulty arises when one tries to make direct “apple-to-apples” comparisons between observed spectra and simulated data. In an effort to provide a common language capable of linking theory and observation, we announce the release of Trident. Trident is a publicly available software tool that enables the creation of realistic synthetic absorption spectra from virtually all widely-used hydrodynamics simulation codes. Through user-controlled levels of spectral realism, direct comparisons between simulated and observed data become not only possible, but greatly simplified. We present the methods for extracting artificial quasar sightlines and generating spectra as well as early-stage applications of those spectra to intergalactic and circumgalactic absorption line studies.

  6. Electrochemical Synthesis and Absorption Properties of Gold Nanorods

    ZHU Jian; WANG Yong-Chang; YAN Shi-Nong; LU Yi-min

    2003-01-01

    Suspended gold nanorods have been synthesized via an electrochemical methad. The absorption spectrum features show two peaks at 520nm and 650mn, which resttlt from the transverse and longitudinal surface plasmon resonance. The spectra at different growth stages indicate that the absorption peaks split and shift after electrolysis , which correspond to the anisotropy growth of nanorods . The quasi-static calculation results indicate that with increasing the mean aspect ratio of the nanorods, the longer waavelength absorption peak decreases and red shifts obviously, whereas the shorter wavelength absorption peak blue shifts slightly.

  7. Double-Resonance Facilitated Decomposion of Emission Spectra

    Kato, Ryota; Ishikawa, Haruki

    2016-06-01

    Emission spectra provide us with rich information about the excited-state processes such as proton-transfer, charge-transfer and so on. In the cases that more than one excited states are involved, emission spectra from different excited states sometimes overlap and a decomposition of the overlapped spectra is desired. One of the methods to perform a decomposition is a time-resolved fluorescence technique. It uses a difference in time evolutions of components involved. However, in the gas-phase, a concentration of the sample is frequently too small to carry out this method. On the other hand, double-resonance technique is a very powerful tool to discriminate or identify a common species in the spectra in the gas-phase. Thus, in the present study, we applied the double-resonance technique to resolve the overlapped emission spectra. When transient IR absorption spectra of the excited state are available, we can label the population of the certain species by the IR excitation with a proper selection of the IR wavenumbers. Thus, we can obtain the emission spectra of labeled species by subtracting the emission spectra with IR labeling from that without IR. In the present study, we chose the charge-transfer emission spectra of cyanophenyldisilane (CPDS) as a test system. One of us reported that two charge-transfer (CT) states are involved in the intramolecular charge-transfer (ICT) process of CPDS-water cluster and recorded the transient IR spectra. As expected, we have succeeded in resolving the CT emission spectra of CPDS-water cluster by the double resonance facilitated decomposion technique. In the present paper, we will report the details of the experimental scheme and the results of the decomposition of the emission spectra. H. Ishikawa, et al., Chem. Phys. Phys. Chem., 9, 117 (2007).

  8. EMPCA and Cluster Analysis of Quasar Spectra: Application to SDSS Spectra

    Leighly, Karen; Marrs, Adam; Wagner, Cassidy; Macinnis, Francis

    2017-01-01

    Accurate modeling of the quasar continuum is necessary to measure and analyze absorption lines. But quasar continua, in particular the emission lines, vary from object to object. Patterns in the variations allow a spectral principal component analysis (SPCA) approach using large samples of quasar spectra, e.g., from the SDSS. Then, a small number of the derived principal component spectra can be used to reconstruct an arbitrary quasar's continuum.A problem with this approach is that the number of principal components required to model an arbitrary quasar, usually 8 to 20 in the literature, is large. One reason why so many components are required is that SPCA implicitly assumes that spectra bins are independent. Quasar emission lines are spread over a range of spectral bins, and more importantly, can sometimes be blueshifted. So while the intrinsic variability may only be a function of a few physical parameters, the nonlinearity inherent in the variations from object to object requires a large number of prinicipal components to accurately model a quasar continuum.We present a modified approach. We perform a SPCA analysis, using an expectation-maximization algorithm by Bailey et al. 2012, which takes into account uncertainties and missing data. We project the sample spectra on the resulting eignevectors to obtain the projection coefficients. Reasoning that intriniscally similar spectra will have similar projection coefficients, we perform a cluster analysis on the projection coefficients. The results are used to divide the sample into groups of similar spectra. A second PCA analysis is then performed on each group. We find that many fewer eigenspectra are required to accurately model the spectra in each group. We apply this approach to several samples of quasars from the SDSS.

  9. Light absorption by organic carbon from wood combustion

    Y. Chen

    2010-02-01

    Full Text Available Carbonaceous aerosols affect the radiative balance of the Earth by absorbing and scattering light. While black carbon (BC is highly absorbing, some organic carbon (OC also has significant absorption, especially at near-ultraviolet and blue wavelengths. To the extent that OC absorbs visible light, it may be a non-negligible contributor to positive direct aerosol radiative forcing. Quantification of that absorption is necessary so that radiative-transfer models can evaluate the net radiative effect of OC.

    In this work, we examine absorption by primary OC emitted from solid fuel pyrolysis. We provide absorption spectra of this material, which can be related to the imaginary refractive index. This material has polar character but is not fully water-soluble: more than 92% was extractable by methanol or acetone, compared with 73% for water and 52% for hexane. Water-soluble OC contributes to light absorption at both ultraviolet and visible wavelengths. However, a larger portion of the absorption comes from OC that is extractable only by methanol. Absorption spectra of water-soluble OC are similar to literature reports. We compare spectra for material generated with different wood type, wood size and pyrolysis temperature. Higher wood temperature is the main factor creating OC with higher absorption; changing wood temperature from a devolatilizing state of 210 °C to a near-flaming state of 360 °C causes about a factor of four increase in mass-normalized absorption at visible wavelengths. A clear-sky radiative transfer model suggests that, despite the absorption, both high-temperature and low-temperature OC result in negative top-of-atmosphere radiative forcing over a surface with an albedo of 0.19 and positive radiative forcing over bright surfaces. Unless absorption by real ambient aerosol is higher than that measured here, it probably affects global average clear-sky forcing very little, but could be important in energy balances over bright

  10. Light absorption by organic carbon from wood combustion

    Y. Chen

    2009-09-01

    Full Text Available Carbonaceous aerosols affect the radiative balance of the Earth by absorbing and scattering light. While BC is highly absorbing, some organic compounds also have significant absorption, which is greater at near-ultraviolet and blue wavelengths. To the extent that OC absorbs visible light, it may be a non-negligible contributor to direct aerosol radiative forcing.

    In this work, we examine absorption by primary OC emitted from solid fuel pyrolysis. We provide absorption spectra of this material, which can be related to the imaginary refractive index. This material has polar character but is not fully water-soluble: more than 92% was extractable by methanol or acetone, compared with 73% for water and 52% for hexane. Water-soluble organic carbon contributed to light absorption at both ultraviolet and visible wavelengths. However, a larger portion came from organic carbon that is extractable only by methanol. The spectra of water-soluble organic carbon are similar to others in the literature. We compared spectra for material generated with different wood type, wood size and pyrolysis temperature. Higher wood temperature is the main factor creating organic aerosol with higher absorption, causing about a factor of four increase in mass-normalized absorption at visible wavelengths. A simple model suggests that, despite the absorption, both high-temperature and low-temperature carbon have negative climate forcing over a surface with average albedo.

  11. Meteors and meteorites spectra

    Koukal, J.; Srba, J.; Gorková, S.; Lenža, L.; Ferus, M.; Civiš, S.; Knížek, A.; Kubelík, P.; Kaiserová, T.; Váňa, P.

    2016-01-01

    The main goal of our meteor spectroscopy project is to better understand the physical and chemical properties of meteoroids. Astrometric and spectral observations of real meteors are obtained via spectroscopic CCD video systems. Processed meteor data are inserted to the EDMOND database (European viDeo MeteOr Network Database) together with spectral information. The fully analyzed atmospheric trajectory, orbit and also spectra of a Leonid meteor/meteoroid captured in November 2015 are presented as an example. At the same time, our target is the systematization of spectroscopic emission lines for the comparative analysis of meteor spectra. Meteoroid plasma was simulated in a laboratory by laser ablation of meteorites samples using an (ArF) excimer laser and the LIDB (Laser Induced Dielectric Breakdown) in a low pressure atmosphere and various gases. The induced plasma emissions were simultaneously observed with the Echelle Spectrograph and the same CCD video spectral camera as used for real meteor registration. Measurements and analysis results for few selected meteorite samples are presented and discussed.

  12. Tomographic x-ray absorption spectroscopy.

    Schroer, C. G.; Kuhlmann, M.; Gunzler, T. F.; Lengeler, B.; Richwin, M.; Griesebock, B.; Lutzenkirchen-Hecht, D.; Frahm, R.; Ziegler, E.; Mashayekhi, A.; Haeffner, D. R.; Grunwaldt, J. -D.; Baiker, A.; Experimental Facilities Division (APS); Aachen Univ.; HASYLAB at DESY; Bergische Univ. Wuppertal; ESRF; Inst. for Chemical and Bioengineering

    2004-01-01

    Hard x-ray absorption spectroscopy is combined with scanning microtomography to reconstruct full near edge spectra of an elemental species at each point on an arbitrary virtual section through a sample. These spectra reveal the local concentration of different chemical compounds of the absorbing element inside the sample and give insight into the oxidation state and the local projected free density of states. The method is implemented by combining a quick scanning monochromator and data acquisition system with a scanning microprobe setup based on refractive x-ray lenses. The full XANES spectra reconstructed at each point of the tomographic slice allow one to detect slight variations in concentration of the chemical compounds, such as Cu and Cu(I){sub 2}O.

  13. Fluorescence action spectra of algae and bean leaves at room and at liquid nitrogen temperatures

    Goedheer, J.C.

    1965-01-01

    Fluorescence action spectra were determined, both at room temperature and at liquid nitrogen temperature, with various blue-green, red and green algae, and greening bean leaves. The action spectra of algae were established with samples of low light absorption as well as dense samples. Fluorescence

  14. VARIABILITY IN OPTICAL SPECTRA OF {epsilon} ORIONIS

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

    2013-04-15

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

  15. Facts and Artifacts in Interstellar Diamond Spectra

    Mutschke, H.; Dorschner, J.; Henning, T.; Jager, C.; Ott, U.

    1995-12-01

    Absorption spectra of presolar diamonds extracted from the Murchison meteorite have been measured in the extended wavelength range 0.2--500 mu m in order to make available optical properties of this supposed component of interstellar carbon dust. In contrast to terrestrial natural and synthetic diamonds, spectra of the meteoritic diamonds show prominent bands in the middle-IR. In this Letter, experimental evidence is presented that the OH band at 3200 cm-1 and the CH bands in the 2800--3000 cm-1 range are not intrinsic features of the diamonds and that the band at 1100 cm-1 contains an artificial component due to the extraction procedure. In addition, in our spectra a conspicuous band at 120 cm-1 was found. If the intrinsic character of this band, which, up to now, is unidentified, is confirmed, it would offer a chance to observe interstellar diamonds, e.g., by the ISO satellite. We encourage laboratory astrophysicists and observers to study this promising possibility.

  16. Optical spectra analysis for breast cancer diagnostics

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

    2011-11-01

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

  17. Infrared Transmission Spectra for Extrasolar Giant Planets

    Tinetti, G; Vidal-Madjar, A; Ehrenreich, D; Etangs, A L; Yung, Y

    2006-01-01

    Among the hot Jupiters that transit their parent stars known to date, the two best candidates to be observed with transmission spectroscopy in the mid-infrared (MIR) are HD189733b and HD209458b, due to their combined characteristics of planetary density, orbital parameters and parent star distance and brightness. Here we simulate transmission spectra of these two planets during their primary eclipse in the MIR, and we present sensitivity studies of the spectra to the changes of atmospheric thermal properties, molecular abundances and C/O ratios. Our model predicts that the dominant species absorbing in the MIR on hot Jupiters are water vapor and carbon monoxide, and their relative abundances are determined by the C/O ratio. Since the temperature profile plays a secondary role in the transmission spectra of hot Jupiters compared to molecular abundances, future primary eclipse observations in the MIR of those objects might give an insight on EGP atmospheric chemistry. We find here that the absorption features c...

  18. Vibrational spectra of berberine and their interpretation by means of DFT quantum-mechanical calculations

    Bashmakova, N; Zhurakivsky, R; Hovorun, D; Yashchuk, V

    2011-01-01

    Experimental vibrational spectra (Raman and infrared absorption) of berberine are obtained at room temperature. The vibrational spectra of berberine are calculated by the DFT method at the B3LYP/6-311++G(d,p) level. Based on the correlation between experimental and calculated data, the vibrational spectrum is interpreted in the frequency range of 800-1700 cm-1 in detail. The experimental and calculated spectra of intramolecular vibrations are found to correlate closely

  19. Thermally detected optical absorption in sophisticated nitride structures

    Vasson, A.; Leymarie, J. [LASMEA-UMR 6602 CNRS-UBP, 63177 Aubiere Cedex (France); Shubina, T.V. [Ioffe Physico-Technical Institute, RAS, St. Petersburg 194021 (Russian Federation)

    2005-02-01

    The thermally detected optical absorption (TDOA) is applied to elucidate peculiarities of absorption in nitride structures of unusual morphology like GaN nanocolumns or InN layers with various imperfections. A study of GaN structures permits us to establish position of an absorption edge in TDOA spectra. We demonstrate that the absorption edge is different in GaN regions of opposite polarities. In InN with metallic In inclusions, this technique enable separation of InN interband absorption and extinction related to the Mie resonances, if the latter are below the principal absorption edge. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  20. Sequencing BPS Spectra

    Gukov, Sergei; Saberi, Ingmar; Stosic, Marko; Sulkowski, Piotr

    2015-01-01

    This paper provides both a detailed study of color-dependence of link homologies, as realized in physics as certain spaces of BPS states, and a broad study of the behavior of BPS states in general. We consider how the spectrum of BPS states varies as continuous parameters of a theory are perturbed. This question can be posed in a wide variety of physical contexts, and we answer it by proposing that the relationship between unperturbed and perturbed BPS spectra is described by a spectral sequence. These general considerations unify previous applications of spectral sequence techniques to physics, and explain from a physical standpoint the appearance of many spectral sequences relating various link homology theories to one another. We also study structural properties of colored HOMFLY homology for links and evaluate Poincar\\'e polynomials in numerous examples. Among these structural properties is a novel "sliding" property, which can be explained by using (refined) modular $S$-matrix. This leads to the identifi...

  1. VUV absorption spectroscopy of bacterial spores and DNA components

    Fiebrandt, Marcel; Lackmann, Jan-Wilm; Raguse, Marina; Moeller, Ralf; Awakowicz, Peter; Stapelmann, Katharina

    2017-01-01

    Low-pressure plasmas can be used to inactivate bacterial spores and sterilize goods for medical and pharmaceutical applications. A crucial factor are damages induced by UV and VUV radiation emitted by the plasma. To analyze inactivation processes and protection strategies of spores, absorption spectra of two B. subtilis strains are measured. The results indicate, that the inner and outer coat of the spore significantly contribute to the absorption of UV-C and also of the VUV, protecting the spore against radiation based damages. As the sample preparation can significantly influence the absorption spectra due to salt residues, the cleaning procedure and sample deposition is tested for its reproducibility by measuring DNA oligomers and pUC18 plasmid DNA. The measurements are compared and discussed with results from the literature, showing a strong decrease of the salt content enabling the detection of absorption structures in the samples.

  2. Absorption by Isolated Ferric Heme Nitrosyl Cations In Vacuo

    Wyer, Jean; Nielsen, Steen Brøndsted

    2012-01-01

    Keywords:biophysics;gas-phase spectroscopy;heme proteins;mass spectrometry;nitric oxide Almost innocent: In photobiophysical studies of ferric heme nitrosyl complexes, the absorption spectra of six-coordinate complexes with NO and Met or Cys are similar to that of the five-coordinate complex ion ......(heme)(NO)+. Since the absorption spectra of related proteins with histidine as the proximal ligand are similar to those of the gaseous complexes, the protein microenvironment has little effect on the lowest-energy transition of the porphyrin macrocycle....

  3. Absorption and emission spectroscopic characterisation of 8-amino-riboflavin

    Tyagi, A.; Zirak, P. [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetsstrasse 31, D-93053 Regensburg (Germany); Penzkofer, A., E-mail: alfons.penzkofer@physik.uni-regensburg.de [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetsstrasse 31, D-93053 Regensburg (Germany); Mathes, T.; Hegemann, P. [Institut fuer Biologie/Experimentelle Biophysik, Humboldt Universitaet zu Berlin, Invalidenstrasse 42, D-10115 Berlin (Germany); Mack, M. [Institut fuer Technische Mikrobiologie, Hochschule Mannheim, Paul-Wittsack-Str. 10, D-68163 Mannheim (Germany); Ghisla, S. [Universitaet Konstanz, Fakultaet fuer Biologie, P.O. Box 5560-M644, D-78457 Konstanz (Germany)

    2009-10-16

    The flavin dye 8-amino-8-demethyl-D-riboflavin (AF) in the solvents water, DMSO, methanol, and chloroform/DMSO was studied by absorption and fluorescence spectroscopy. The first absorption band is red-shifted compared to riboflavin, and blue-shifted compared to roseoflavin (8-dimethylamino-8-demethyl-D-riboflavin). The fluorescence quantum yield of AF in the studied solvents varies between 20% and 50%. The fluorescence lifetimes were found to be in the 2-5 ns range. AF is well soluble in DMSO, weakly soluble in water and methanol, and practically insoluble in chloroform. The limited solubility causes AF aggregation, which was seen in differences between measured absorption spectra and fluorescence excitation spectra. Light scattering in the dye absorption region is discussed and approximate absorption cross-section spectra are determined from the combined measurement of transmission and fluorescence excitation spectra. The photo-stability of AF was studied by prolonged light exposure. The photo-degradation routes of AF are discussed.

  4. An Empirical Relation between Sodium Absorption and Dust Extinction

    Poznanski, Dovi; Prochaska, J. Xavier; Bloom, Joshua S.

    2012-01-01

    Dust extinction and reddening are ubiquitous in astronomical observations and are often a major source of systematic uncertainty. We present here a study of the correlation between extinction in the Milky Way and the equivalent width of the NaI D absorption doublet. Our sample includes more than 100 high resolution spectra from the KECK telescopes and nearly a million low resolution spectra from the Sloan Digital Sky Survey (SDSS). We measure the correlation to unprecedented precision, constr...

  5. Importance of the green color, absorption gradient, and spectral absorption of chloroplasts for the radiative energy balance of leaves.

    Kume, Atsushi

    2017-03-14

    Terrestrial green plants absorb photosynthetically active radiation (PAR; 400-700 nm) but do not absorb photons evenly across the PAR waveband. The spectral absorbance of photosystems and chloroplasts is lowest for green light, which occurs within the highest irradiance waveband of direct solar radiation. We demonstrate a close relationship between this phenomenon and the safe and efficient utilization of direct solar radiation in simple biophysiological models. The effects of spectral absorptance on the photon and irradiance absorption processes are evaluated using the spectra of direct and diffuse solar radiation. The radiation absorption of a leaf arises as a consequence of the absorption of chloroplasts. The photon absorption of chloroplasts is strongly dependent on the distribution of pigment concentrations and their absorbance spectra. While chloroplast movements in response to light are important mechanisms controlling PAR absorption, they are not effective for green light because chloroplasts have the lowest spectral absorptance in the waveband. With the development of palisade tissue, the incident photons per total palisade cell surface area and the absorbed photons per chloroplast decrease. The spectral absorbance of carotenoids is effective in eliminating shortwave PAR (<520 nm), which contains much of the surplus energy that is not used for photosynthesis and is dissipated as heat. The PAR absorptance of a whole leaf shows no substantial difference based on the spectra of direct or diffuse solar radiation. However, most of the near infrared radiation is unabsorbed and heat stress is greatly reduced. The incident solar radiation is too strong to be utilized for photosynthesis under the current CO2 concentration in the terrestrial environment. Therefore, the photon absorption of a whole leaf is efficiently regulated by photosynthetic pigments with low spectral absorptance in the highest irradiance waveband and through a combination of pigment density

  6. Multiple scattering approach to X-ray absorption spectroscopy

    2003-01-01

    In this paper we present the state of the art of the theoretical background needed for analyzing X-ray absorption spectra in the whole energy range. The multiple-scattering (MS) theory is presented in detail with some applications on real systems. We also describe recent progress in performing geometrical fitting of the XANES (X-ray absorption near-edge structure) energy region and beyond using a full multiple-scattering approach.

  7. Transient Intersubband Optical Absorption in Double Quantum Well Structure

    WU Bin-He

    2005-01-01

    The microscopic equations of motion including many-body effects are derived to study the intersubband polarization in the double quantum well structure induced by an ultrafast pumping infrared light. Based on the selfconsistent field theory, the transient probe absorption coefficient is calculated. These calculations are beyond the previous steady-state assumption. Transient probe absorption spectra are calculated under different pumping intensity and various pump probe delay.

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

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

    2016-01-01

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

  9. EMPCA and Cluster Analysis of Quasar Spectra: Sample Preparation and Validation

    Wagner, Cassidy; Leighly, Karen; Macinnis, Francis; Marrs, Adam; Richards, Gordon T.

    2017-01-01

    All quasars are fundamentally similar, powered by accretion of matter onto a super massive black hole. However, patterns of differences can be identified through the emission lines. Quasar broad absorption lines have been postulated to be responsible for feedback in galaxy evolution. Principal component analysis (PCA) quantifies trends in emission lines of quasars that can be used to predict and reconstruct the underlying continuum in broad absorption line quasars.Richards et al. 2011 hypothesized that emission-line variance across the rest-UV spectrum is correlated with C IV blueshift and equivalent width. We fit their composite spectra, constructed based on these properties, to identify trends for the purpose of creating simulated spectra to test the weighted Expectation Maximization PCA (EMPCA; Bailey 2012) and cluster analysis method discussed in adjacent poster by Marrs et al.More than 800 SDSS spectra from Allen et al. 2011, with a redshift range of z = 2.2 - 2.3, were selected for analysis, particularly spectra with high signal to noise ratios, without broad absorption lines, and without numerous narrow absorption lines. Interstellar and intergalactic absorption lines add variance that contaminates the principal components. To remove these lines, we smoothed the spectra using a Fourier transform and a low-pass filter. We then used a line-finding and -removal program to remove or flag narrow absorption lines. From the principal components that resulted from the PCA analysis we were able to reconstruct the continua of a small sample of BAL QSOs.

  10. The interstellar oxygen-K absorption edge as observed by XMM-Newton

    De Vries, C P; Paerels, F B S; Den Boggende, A J F; Rasmussen, A P

    2003-01-01

    High resolution X-ray spectra of the Reflection Grating Spectrometer (RGS) on board the XMM satellite are used to resolve the oxygen K absorption edge. By combining spectra of low and high extinction sources, the observed absorption edge can be split in the true interstellar (ISM) extinction and the instrumental absorption. The detailed ISM edge structure closely follows the edge structure of neutral oxygen as derived by theoretical R-matrix calculations. However, the position of the theoretical edge requires a wavelength shift. In addition the detailed instrumental RGS absorption edge structure is presented. All results are verified by comparing to a subset of Chandra LETG-HRC observations.

  11. Microstructure and optical absorption of Au-MgF2 nanoparticle cermet films

    Sun Zhao-Qi; Cai Qi; Song Xue-Ping

    2006-01-01

    The microstructure and optical absorption of Au-MgF2 nanoparticle cermet films with different Au contents are studied.The microstructural analysis shows that the films are mainly composed of the amorphous MgF2 matrix with embedded fcc Au nanoparticles with a mean size of 9.8-21.4nm.Spectral analysis suggests that the surface plasma resonance (SPR) absorption peak of Au particles appears at λ=492-537nm.With increasing Au content,absorption peak intensity increases,profile narrows and location redshifts.Theoretical absorption spectra are calculated based on Maxwell-Garnett theory and compared with experimental spectra.

  12. Nutrition and magnesium absorption.

    Brink, E.J.

    1992-01-01

    The influence of various nutrients present in dairy products and soybean-based products on absorption of magnesium has been investigated. The studies demonstrate that soybean protein versus casein lowers apparent magnesium absorption in rats through its phytate component. However, true magnesium abs

  13. Bioacoustic Absorption Spectroscopy

    2016-06-07

    frequencies (Ching and Weston, 1971). RESULTS Measured resonance frequencies of absorption lines, which were attributed to adult (~ 1.3 khz) and juvenile ...of adult and juvenile sardines. These results suggest that bioacoustic absorption spectroscopy measurements permit isolation of juvenile from adult...from broadband tomographic transmission loss measurements over large areas . 2. Depths of sardines and contours of phytoplankton concentrations vs. time

  14. The HI absorption "Zoo"

    Geréb, K.; Maccagni, F. M.; Morganti, R.; Oosterloo, T. A.

    2015-01-01

    We present an analysis of the H I 21 cm absorption in a sample of 101 flux-selected radio AGN (S1.4 GHz> 50 mJy) observed with the Westerbork Synthesis Radio Telescope (WSRT). We detect H I absorption in 32 objects (30% of the sample). In a previous paper, we performed a spectral stacking analysis o

  15. Absorption spectrum of Gafchromic EBT2 film with angular rotation

    Park, Soah; Hwang, Taejin; Yoon, Jai-Woong; Han, Taejin; Kim, Haeyoung; Lee, Me-Yeon; Kim, KyoungJu; Bae, Hoonsik; Kang, Sei-Kwon

    2015-01-01

    It is important to study absorption spectrum in film dosimetry because the spectral absorbance of the film relates to the film's total absorption dose. We investigated the absorption spectra of Gafchromic EBT2 film with various rotational angles in a visible wavelength band. The film was irradiated with 6 MV photon beams and a total dose of 300 cGy. Absorption spectra were taken under different rotational angles after 24 h after irradiation and we fitted the spectra using Lorentzian functions. There were two dominant absorption peaks at approximately 586 nm (green) and 634 nm (red). The measured spectrum was decomposed 542 nm, 558 nm, 578 nm, 586 nm, 626 nm, 634 nm, and 641 nm. The maximum total area of the red band absorption spectrum was at 45{\\deg}(225{\\deg}) and the minimum at 90{\\deg}(270{\\deg}). As the angle of rotation changed, the intensity and integrated area of the blue and green peaks also changed with 180{\\deg} period, with minima at 90{\\deg} and 270{\\deg}, and maxima at 0{\\deg} and 180{\\deg}, alt...

  16. Study on Growth and Spectra Properties of Nd: GGG Crystal

    Zeng Fanming; Sun Jing; Zhang Ying; Liu Jinghe

    2007-01-01

    The laser crystal Nd: GGG was grown by Cz method. The optimum processing parameter is that the pulling rate is 2~4mm·h-1, the rotation rate is 20~40 r·min-1 and the cooling rate is 20℃. The absorption and fluorescence spectra of Nd: GGG were measured. The main absorption peak of Nd: GGG is at 808 nm and the fluorescence emission peak is at 9430cm-1, corresponding to 4F3/2-4I11/2 emission band of Nd3+ ions.

  17. Sequencing BPS spectra

    Gukov, Sergei; Nawata, Satoshi; Saberi, Ingmar; Stošić, Marko; Sułkowski, Piotr

    2016-03-01

    This paper provides both a detailed study of color-dependence of link homologies, as realized in physics as certain spaces of BPS states, and a broad study of the behavior of BPS states in general. We consider how the spectrum of BPS states varies as continuous parameters of a theory are perturbed. This question can be posed in a wide variety of physical contexts, and we answer it by proposing that the relationship between unperturbed and perturbed BPS spectra is described by a spectral sequence. These general considerations unify previous applications of spectral sequence techniques to physics, and explain from a physical standpoint the appearance of many spectral sequences relating various link homology theories to one another. We also study structural properties of colored HOMFLY homology for links and evaluate Poincaré polynomials in numerous examples. Among these structural properties is a novel "sliding" property, which can be explained by using (refined) modular S-matrix. This leads to the identification of modular transformations in Chern-Simons theory and 3d {N}=2 theory via the 3d/3d correspondence. Lastly, we introduce the notion of associated varieties as classical limits of recursion relations of colored superpolynomials of links, and study their properties.

  18. Non-Gaussian Spectra

    Ferreira, P G; Ferreira, Pedro G.; Magueijo, Joao

    1997-01-01

    Gaussian cosmic microwave background skies are fully specified by the power spectrum. The conventional method of characterizing non-Gaussian skies is to evaluate higher order moments, the n-point functions and their Fourier transforms. We argue that this method is inefficient, due to the redundancy of information existing in the complete set of moments. In this paper we propose a set of new statistics or non-Gaussian spectra to be extracted out of the angular distribution of the Fourier transform of the temperature anisotropies in the small field limit. These statistics complement the power spectrum and act as localization, shape, and connectedness statistics. They quantify generic non-Gaussian structure, and may be used in more general image processing tasks. We concentrate on a subset of these statistics and argue that while they carry no information in Gaussian theories they may be the best arena for making predictions in some non-Gaussian theories. As examples of applications we consider superposed Gaussi...

  19. Far-Infrared Absorption of PbSe Nanorods

    Hyun, Byung-Ryool

    2011-07-13

    Measurements of the far-infrared absorption spectra of PbSe nanocrystals and nanorods are presented. As the aspect ratio of the nanorods increases, the Fröhlich sphere resonance splits into two peaks. We analyze this splitting with a classical electrostatic model, which is based on the dielectric function of bulk PbSe but without any free-carrier contribution. Good agreement between the measured and calculated spectra indicates that resonances in the local field factors underlie the measured spectra. © 2011 American Chemical Society.

  20. A Method for Telluric Line Removal from Supernova and Nova Spectra

    Jack, D.

    2017-04-01

    We present a new method for removing telluric lines from high resolution supernova and nova spectra. This simple and quick method has the advantage of also eliminating any interstellar and intergalactic absorption features, and it smoothens the spectra removing noise and any possible cosmic-ray hits. The method identifies narrow lines in the very broad features of supernova and nova spectra and removes all of them. We applied the method to observed high resolution (R≍20,000) spectra of the type Ia supernova SN 2014J and performed a study of the effects of telluric lines in low resolution spectra of this supernova. The differences in flux can be around 25% in some wavelength ranges with broad telluric bands. In addition, we demonstrate that this method can also be applied to high resolution spectra of novae and present as an example the telluric line removal in the spectra of Nova V5668 Sgr.

  1. Titan solar occultation observations reveal transit spectra of a hazy world

    Robinson, Tyler D; Marley, Mark S; Fortney, Jonathan J

    2014-01-01

    High altitude clouds and hazes are integral to understanding exoplanet observations, and are proposed to explain observed featureless transit spectra. However, it is difficult to make inferences from these data because of the need to disentangle effects of gas absorption from haze extinction. Here, we turn to the quintessential hazy world -- Titan -- to clarify how high altitude hazes influence transit spectra. We use solar occultation observations of Titan's atmosphere from the Visual and Infrared Mapping Spectrometer (VIMS) aboard NASA's Cassini spacecraft to generate transit spectra. Data span 0.88-5 microns at a resolution of 12-18 nm, with uncertainties typically smaller than 1%. Our approach exploits symmetry between occultations and transits, producing transit radius spectra that inherently include the effects of haze multiple scattering, refraction, and gas absorption. We use a simple model of haze extinction to explore how Titan's haze affects its transit spectrum. Our spectra show strong methane abs...

  2. Effect of Atmospheric Interfering Absorption on Measurement of BTX by DOAS

    Fu-min Peng; Pin-hua Xie; Hai-yang Li; Ying-hua Zhang; Jun-de Wang; Wen-qing Liu

    2008-01-01

    It was reported on the elimination of interfering absorption of BTX. the absorption of O2 includes different absorption bands, which change differently when the partial pressure of oxygen is varied. These cause the nonlinear absorption of O2 and the observed band shape to vary with the column density of O2. The absorption ratios of molecular absorption in each of the Herzberg bands and dimer absorptions, as well as the contribution to the correction error of molecular absorption, are studied based on the characteristic of these absorption bands. The optimized way to eliminate the interfering absorption is obtained in the end and the effectiveness of using interpolation proposed by Volkamer et al. to remove 02 absorption is proved again. As to O3 and SO2, the effect of the thermal effect of characteristic spectra on the elimination error of their absorption is studied. Solutions to these problems are discussed and demonstrated together with methods to optimize the interpolation of spectra. As a sample application, differential optical absorption spectroscopy (DOAS) measurements of BTX are carried out. Results show a low detection limit and the good correlation with point instruments are achieved. All these prove the feasibility of using spectral interpolation to improve the accuracy of DOAS measurements of aromatic hydrocarbons for practical purposes.

  3. EMPIRICAL LINE LISTS AND ABSORPTION CROSS SECTIONS FOR METHANE AT HIGH TEMPERATURES

    Hargreaves, R. J.; Bernath, P. F.; Dulick, M. [Department of Chemistry and Biochemistry, Old Dominion University, 4541 Hampton Boulevard, Norfolk, VA 23529 (United States); Bailey, J., E-mail: rhargrea@odu.edu [School of Physics, University of New South Wales, Sydney, NSW 2052 (Australia)

    2015-11-01

    Hot methane is found in many “cool” sub-stellar astronomical sources including brown dwarfs and exoplanets, as well as in combustion environments on Earth. We report on the first high-resolution laboratory absorption spectra of hot methane at temperatures up to 1200 K. Our observations are compared to the latest theoretical spectral predictions and recent brown dwarf spectra. The expectation that millions of weak absorption lines combine to form a continuum, not seen at room temperature, is confirmed. Our high-resolution transmittance spectra account for both the emission and absorption of methane at elevated temperatures. From these spectra, we obtain an empirical line list and continuum that is able to account for the absorption of methane in high temperature environments at both high and low resolution. Great advances have recently been made in the theoretical prediction of hot methane, and our experimental measurements highlight the progress made and the problems that still remain.

  4. Empirical line lists and absorption cross sections for methane at high temperature

    Hargreaves, Robert J; Bailey, Jeremy; Dulick, Michael

    2015-01-01

    Hot methane is found in many "cool" sub-stellar astronomical sources including brown dwarfs and exoplanets, as well as in combustion environments on Earth. We report on the first high-resolution laboratory absorption spectra of hot methane at temperatures up to 1200 K. Our observations are compared to the latest theoretical spectral predictions and recent brown dwarf spectra. The expectation that millions of weak absorption lines combine to form a continuum, not seen at room temperature, is confirmed. Our high-resolution transmittance spectra account for both the emission and absorption of methane at elevated temperatures. From these spectra, we obtain an empirical line list and continuum that is able to account for the absorption of methane in high temperature environments at both high and low resolution. Great advances have recently been made in the theoretical prediction of hot methane, and our experimental measurements highlight the progress made and the problems that still remain.

  5. Optical Spectra of Hemoglobin Taken from Alcohol Dependent Humans

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

    2005-01-01

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

  6. On the carriers of the 3.4-micrometer absorption and emission bands, and their evolution

    Papoular, Renaud

    2014-01-01

    Based on the results of chemical analysis and simulation of kerogens and immature coals, a large number of chemical structures carrying the 3.4-mum feature were studied by means of computer simulation codes. Further selection criteria were the integrated strength of the absorption lines in the aliphatic stretchings wavelength band, weak IR activity in the aromatic stretching band and absence of notable activity outside the astronomical UIBs (Unidentified Infrared Bands). Most of the structures that were retained can be classed as branched, short and oxygen-bridged CH_{2} chains, and naphtenic chains. Combinations of their absorption spectra deliver spectra comparable to those observed in the sky. Absorption spectra were derived from Normal Mode Analysis. Emission spectra of the same structures were computed by monitoring their overall dipole moment as they vibrate freely in vacuum after excitation. These spectra were then combined in suitable proportions, together with those of aromatic structures, so as to s...

  7. Infrared absorption of human breast tissues in vitro

    Liu Chenglin [Department of Physics, Surface Physics Laboratory (National Key laboratory), Synchrotron Radiation Research Center, Fudan University, Shanghai 200433 (China); Physics Department of Yancheng Teachers' College, Yancheng 224002 (China); Zhang Yuan [Department of Physics, Surface Physics Laboratory (National Key laboratory), Synchrotron Radiation Research Center, Fudan University, Shanghai 200433 (China); Yan Xiaohui [Department of Physics, Surface Physics Laboratory (National Key laboratory), Synchrotron Radiation Research Center, Fudan University, Shanghai 200433 (China); Zhang Xinyi [Department of Physics, Surface Physics Laboratory (National Key laboratory), Synchrotron Radiation Research Center, Fudan University, Shanghai 200433 (China) and Shanghai Research Center of Acupuncture and Meridian, Pudong, Shanghai 201203 (China)]. E-mail: xy-zhang@fudan.edu.cn; Li Chengxiang [National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029 (China); Yang Wentao [Cancer Hospital, Medical Center, Fudan University, Shanghai 200032 (China); Shi Daren [Cancer Hospital, Medical Center, Fudan University, Shanghai 200032 (China)

    2006-07-15

    The spectral characteristics of human breast tissues in normal status and during different cancerous stages have been investigated by synchrotron radiation based Fourier transform infrared (SR-FTIR) absorption spectroscopy. Thanks to the excellent synchrotron radiation infrared (IR) source, higher resolving power is achieved in SR-FTIR absorption spectra than in conventional IR absorption measurements. Obvious variations in IR absorption spectrum of breast tissues were found as they change from healthy to diseased, or say in progression to cancer. On the other hand, some specific absorption peaks were found in breast cancer tissues by SR-FTIR spectroscopic methods. These spectral characteristics of breast tissue may help us in early diagnosis of breast cancer.

  8. Revisiting Absorptive Capacity

    de Araújo, Ana Luiza Lara; Ulhøi, John Parm; Lettl, Christopher

    Absorptive capacity has mostly been perceived as a 'passive' outcome of R&D investments. Recently, however, a growing interest into its 'proactive' potentials has emerged. This paper taps into this development and proposes a dynamic model for conceptualizing the determinants of the complementary...... learning processes of absorptive capacity, which comprise combinative and adaptive capabilities. Drawing on survey data (n=169), the study concludes that combinative capabilities primarily enhance transformative and exploratory learning processes, while adaptive capabilities strengthen all three learning...

  9. Gas-phase SO2 in absorption towards massive protostars

    Keane, JV; Boonman, AMS; Tielens, AGGM; van Dishoeck, EF; Dishoeck, E. F.; Lahuis, F. van; Wright, C. M.; Doty, S. D.

    2001-01-01

    We present the first detection of the v(3) ro-vibrational band of gas-phase SO2 in absorption in the mid-infrared spectral region around 7.3 mum of a sample of deeply embedded massive protostars. Comparison with model spectra shows that the derived excitation temperatures correlate with previous C2H

  10. Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

    Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel

    2011-01-01

    Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...

  11. Quantitative Infrared Spectra of Vapor Phase Chemical Agents

    Sharpe, Steven W.; Johnson, Timothy J.; Chu, P. M.; Kleimeyer, J.; Rowland, Brad

    2003-08-01

    Quantitative, moderately high resolution (0.1 cm-1) infrared spectra have been acquired for a number of nitrogen broadened (1 atm N2) vapor phase chemicals including: Sarin (GB), Soman (GD), Tabun (GA), Cyclosarin (GF), VX, Nitrogen Mustard (HN3), Sulfur Mustard (HD), and Lewisite (L). The spectra are acquired using a heated, flow-through White Cell1 of 5.6 meter optical path length. Each reported spectrum represents a statistical fit to Beer’s law, which allows for a rigorous calculation of uncertainty in the absorption coefficients. As part of an ongoing collaboration with the National Institute of Standards and Technology (NIST), cross-laboratory validation is a critical aspect of this work. In order to identify possible errors in the Dugway flow-through system, quantitative spectra of isopropyl alcohol from both NIST and Pacific Northwest National Laboratory (PNNL) are compared to similar data taken at Dugway proving Grounds (DPG).

  12. Electronic spectra and structures of some biologically important xanthines

    Shukla, M. K.; Mishra, P. C.

    1994-08-01

    Electronic absorption and fluorescence spectra of aqueous solutions of xanthine, caffeine, theophylline and theobromine have been studied at different pH. The observed spectra have been interpreted in terms of neutral and ionic forms of the molecules with the help of molecular orbital calculations. At neutral and acidic pH, the spectra can be assigned to the corresponding most stable neutral forms, with the exception that the fluorescence of xanthine at acidic pH appears to originate from the lowest singlet excited state of a cation of the molecule. At alkaline pH, xanthine and theophylline exist mainly as their monoanions. In xanthine and theophylline at alkaline pH, fluorescence originates from the lowest singlet excited state of the corresponding anion. However, in caffeine and theobromine, even at alkaline pH, fluorescence belongs to the neutral species. On the whole, the properties of xanthine are quite different from those of the methyl xanthines.

  13. An atlas of ultraviolet spectra of star-forming galaxies

    Kinney, A. L.; Bohlin, R. C.; Calzetti, D.; Panagia, N.; Wyse, Rosemary F. G.

    1993-01-01

    A systematic study is presented of the UV spectra of star-forming galaxies of different morphological type and activity class using a sample drawn from a uniformly reduced IUE data set. The spectra for a wide variety of galaxies, including normal spiral, LINER, starburst, blue compact, blue compact dwarf, and Seyfert 2 galaxies, are presented in the form of spectral energy distributions to demonstrate the overall characteristics according to morphology and activity class and in the form of absolute flux distributions to better show the absorption and emission features of individual objects. The data support the picture based on UV spectra of the Orbiting Astronomical Observatory and of the Astronautical Netherlands Satellite that spiral galaxies of later Hubble class have more flux at the shortest UV wavelengths than do spiral galaxies of earlier Hubble class.

  14. KOALA: a program for the processing and decomposition of transient spectra.

    Grubb, Michael P; Orr-Ewing, Andrew J; Ashfold, Michael N R

    2014-06-01

    Extracting meaningful kinetic traces from time-resolved absorption spectra is a non-trivial task, particularly for solution phase spectra where solvent interactions can substantially broaden and shift the transition frequencies. Typically, each spectrum is composed of signal from a number of molecular species (e.g., excited states, intermediate complexes, product species) with overlapping spectral features. Additionally, the profiles of these spectral features may evolve in time (i.e., signal nonlinearity), further complicating the decomposition process. Here, we present a new program for decomposing mixed transient spectra into their individual component spectra and extracting the corresponding kinetic traces: KOALA (Kinetics Observed After Light Absorption). The software combines spectral target analysis with brute-force linear least squares fitting, which is computationally efficient because of the small nonlinear parameter space of most spectral features. Within, we demonstrate the application of KOALA to two sets of experimental transient absorption spectra with multiple mixed spectral components. Although designed for decomposing solution-phase transient absorption data, KOALA may in principle be applied to any time-evolving spectra with multiple components.

  15. Modelling absorption and photoluminescence of TPD

    Vragovic, Igor [Dpto. de Fisica Aplicada and Inst. Universitario de Materiales de Alicante, Universidad de Alicante, E-03080 Alicante (Spain)], E-mail: igor.vragovic@ua.es; Calzado, Eva M.; Diaz Garcia, Maria A.; Himcinschi, C. [Max-Planck-Institut fuer Mikrostrukturphysik, D-06120 Halle (Germany); Gisslen, L.; Scholz, R. [Walter Schottky Institut, Technische Universitaet Muenchen, D-85748 Garching (Germany)

    2008-05-15

    We analyse the optical spectra of N,N{sup '}-diphenyl-N,N{sup '}-bis(3-methyl-phenyl)-(1,1{sup '}-biphenyl)-4,4{sup '}-diamine (TPD) doped polystyrene films. The aim of the present paper is to give a microscopic interpretation of the significant Stokes shift between absorption and photoluminescence, which makes this material suitable for stimulated emission. The optimized geometric structures and energies of a neutral TPD monomer in ground and excited states are obtained by ab initio calculations using Hartree-Fock and density functional theory. The results indicate that the second distinct peak observed in absorption may arise either from a group of higher electronic transitions of the monomer or from the lowest optical transitions of a TPD dimer.

  16. Spectrophotometry of six broad absorption line QSOs

    Junkkarinen, Vesa T.; Burbidge, E. Margaret; Smith, Harding E.

    1987-01-01

    Spectrophotometric observations of six broad absorption-line QSOs (BALQSOs) are presented. The continua and emission lines are compared with those in the spectra of QSOs without BALs. A statistically significant difference is found in the emission-line intensity ratio for (N V 1240-A)/(C IV 1549-A). The median value of (N V)/(C IV) for the BALQSOs is two to three times the median for QSOs without BALs. The absorption features of the BALQSOs are described, and the column densities and limits on the ionization structure of the BAL region are discussed. If the dominant ionization mechanism is photoionization, then it is likely that either the ionizing spectrum is steep or the abundances are considerably different from solar. Collisional ionization may be a significant factor, but it cannot totally dominate the ionization rate.

  17. Influence of Composition of Sm2O3-Containing Rare Earth Glass on Its Absorption Spectrum

    Zhang Qitu; Wang Tingwei; Meng Xianfeng; Shan Xiaobing; Xu Zhongzi

    2005-01-01

    Borosilicate glass with high rare earth content was fabricated by traditional method. The influence of glass compositions and rare earth content on absorption spectra was examined and discussed. With increasing Sm2O3 content, the intensity of characteristic absorption peak is increased and the absorption peak is broadened. With increasing of the ratios of SiO2/B2O3 and Al2O3/SiO2, the broadening degree of absorption peak is increased. The experimental results provide basis for making special optical glasses which have the characteristics of high absorption for special wavelength laser and high transparence for visible light.

  18. Energetics, structures, vibrational frequencies, vibrational absorption, vibrational circular dichroism and Raman intensities of Leu-enkephalin

    Jalkanen, Karl J.

    2003-01-01

    , similar to the characteristic features in electronic circular dichroism spectra with respect to those in the UV-vis electronic absorption spectra. Finally, we have also attempted to stabilize the zwitterionic species by treating the aqueous environment by using a continuum solvent approach, the Onsager...

  19. Optical absorption and Faraday rotation in spin doped Cd1-xHgxSe : Mn crystals

    Savchuk, AI; Paranchich, SY; Paranchich, LD; Romanyuk, OS; Andriychuk, MD; Nikitin, PI; Tomlinson, RD; Hill, AE; Pilkington, RD

    1998-01-01

    Optical absorption spectra and the Faraday effect in crystals of Cd1-xHgxSe : Mn have been studied. The studied samples have been characterized abrupt absorption edge and transparency region with high transmission coefficient. The measured values of Verdet constant were considerably larger than in I

  20. A deep search for 21-cm absorption in high redshift damped Lyman-alpha systems

    Kanekar, N; Chengalur, JN

    2003-01-01

    We present deep GMRT 21-cm absorption spectra of 10 damped Lyman-alpha systems (DLAs), of which 8 are at redshifts zgreater than or similar to1.3. HI absorption was detected in only one DLA, the z=0.5318 absorber toward PKS 1629+12. This absorber has been identified with a luminous spiral galaxy; th

  1. THEORY OF PHONON-ASSISTED MULTIMAGNON OPTICAL-ABSORPTION AND BIMAGNON STATES IN QUANTUM ANTIFERROMAGNETS

    Lorenzana, J.; Sawatzky, G.A

    1995-01-01

    We calculate the effective charge for multimagnon infrared absorption assisted by phonons in a perovskitelike antiferromagnet and we compute the spectra for two-magnon absorption using interacting spin-wave theory. The full set of equations for the interacting two-magnon problem is presented in the

  2. Central cooling: absorptive chillers

    Christian, J.E.

    1977-08-01

    This technology evaluation covers commercially available single-effect, lithium-bromide absorption chillers ranging in nominal cooling capacities of 3 to 1,660 tons and double-effect lithium-bromide chillers from 385 to 1,060 tons. The nominal COP measured at operating conditions of 12 psig input steam for the single-effect machine, 85/sup 0/ entering condenser water, and 44/sup 0/F exiting chilled-water, ranges from 0.6 to 0.65. The nominal COP for the double-effect machine varies from 1.0 to 1.15 with 144 psig entering steam. Data are provided to estimate absorption-chiller performance at off-nominal operating conditions. The part-load performance curves along with cost estimating functions help the system design engineer select absorption equipment for a particular application based on life-cycle costs. Several suggestions are offered which may be useful for interfacing an absorption chiller with the remaining Integrated Community Energy System. The ammonia-water absorption chillers are not considered to be readily available technology for ICES application; therefore, performance and cost data on them are not included in this evaluation.

  3. Correlation Functions and Power Spectra

    Larsen, Jan

    2006-01-01

    The present lecture note is a supplement to the textbook Digital Signal Processing by J. Proakis and D.G. Manolakis used in the IMM/DTU course 02451 Digital Signal Processing and provides an extended discussion of correlation functions and power spectra. The definitions of correlation functions...... and spectra for discrete-time and continuous-time (analog) signals are pretty similar. Consequently, we confine the discussion mainly to real discrete-time signals. The Appendix contains detailed definitions and properties of correlation functions and spectra for analog as well as discrete-time signals....... It is possible to define correlation functions and associated spectra for aperiodic, periodic and random signals although the interpretation is different. Moreover, we will discuss correlation functions when mixing these basic signal types. In addition, the note include several examples for the purpose...

  4. Ab Initio Calculations of X-ray Spectra : Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes

    Josefsson, Ida; Kunnus, Kristjan; Schreck, Simon; Foehlisch, Alexander; de Groot, Frank; Wernet, Philippe; Odelius, Michael

    2012-01-01

    A new ab initio approach to the calculation of X-ray spectra is demonstrated. It combines a high-level quantum chemical description of the chemical interactions and local atomic multiplet effects. We show here calculated L-edge X-ray absorption (XA) and resonant inelastic X-ray scattering spectra fo

  5. Origin of the chemical shift in X-ray absorption near-edge spectroscopy at the Mn K-Edge in manganese oxide compounds

    de Vries, AH; Hozoi, L; Broer, R; Broer-Braam, H.B.

    2003-01-01

    The absorption edge in Mn K-edge X-ray absorption spectra of manganese oxide compounds shows a shift of several electronvolts in going from MnO through LaMnO3 to CaMnO3. On the other hand, in X-ray photoelectron spectra much smaller shifts are observed. To identify the mechanisms that cause the obse

  6. Absorption spectroscopy of cold caesium atoms confined in a magneto-optical trap

    Yan Shu-Bin; Liu Tao; Geng Tao; Zhang Tian-Cai; Peng Kun-Chi; Wang Jun-Min

    2004-01-01

    Absorption spectra of cold caesium atoms confined in a magneto-optical trap are measured around D2 line at 852nm with a weak probe beam. Absorption reduction dip due to electromagnetically induced transparency (EIT)effect induced by the cooling/trapping field in a V-type three-level system and a gain peak near the cycling transition are clearly observed. Several mechanisms mixed with EIT effect in a normal V-type three-level system are briefly discussed. A simple theoretical analysis based on a dressed-state model is presented for interpretation of the absorption spectra.

  7. Quantitative comparison between Type Ia supernova spectra at low and high redshifts: A case study

    Garavini, G; Nobili, S; Aldering, G; Amanullah, R; Antilogus, P; Astier, Pierre; Blanc, G; Bronder, J; Burns, M S; Conley, A; Deustua, S E; Doi, M; Fabbro, S; Fadeev, V; Gibbons, R; Goldhaber, G; Goobar, A; Groom, D E; Hook, I; Howell, D A; Kashikawa, N; Kim, A G; Kowalski, M; Kuznetsova, N; Lee, B C; Lidman, C; Méndez, J; Morokuma, T; Motohara, K; Nugent, P; Pain, R; Perlmutter, S; Quimby, R; Raux, J; Regnault, N; Ruiz-Lapuente, P; Sainton, G; Schahmaneche, K; Smith, E; Spadafora, A L; Stanishev, V; Thomas, R C; Walton, N A; Wang, L; Wood-Vasey, W M; Project, N Y T S C

    2007-01-01

    We develop a method to measure the strength of the absorption features in Type Ia supernova (SN Ia) spectra and use it to make a quantitative comparison between the spectra of Type Ia supernovae at low and high redshifts. In this case study, we apply the method to 12 high-redshift (0.212 < z < 0.912) SNe Ia observed by the Supernova Cosmology Project . Through measurements of the strengths of these features and of the blueshift of the absorption minimum in Ca II H&K, we show that the spectra of the high-redshift SNe Ia are quantitatively similar to spectra of nearby SNe Ia (z < 0.15). One supernova in our high redshift sample, SN 2002fd at z=0.279, is found to have spectral characteristics that are associated with peculiar SN 1991T/SN 1999aa-like supernovae.

  8. Case study sensitivity analysis of transmission spectra for water contaminant monitoring

    Lambrakos, S. G.; Yapijakis, C.; Aiken, D.; Shabaev, A.; Ramsey, S.; Peak, J.

    2016-05-01

    Monitoring of contaminants associated with specific water resources using transmission spectra, with respect to types and relative concentrations, requires tracking statistical profiles of water contaminants in terms of spatial-temporal distributions of electromagnetic absorption spectra ranging from the ultraviolet to infrared. For this purpose, correlation between spectral signatures and types of contaminants within specific water resources must be made, as well as correlation of spectral signatures with results of processes for removal of contaminants, such as ozonation. Correlation between absorption spectra and changes in chemical and physical characteristics of contaminants, within a volume of sampled solution, requires sufficient sensitivity. The present study examines the sensitivity of transmission spectra with respect to general characteristics of water contaminants for spectral analysis of water samples.

  9. Optical Spectra and Color Nature of Lithium Amphiboles

    S.I. Konovalenko

    2016-03-01

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

  10. Chemical Absorption Materials

    Thomsen, Kaj

    2011-01-01

    Chemical absorption materials that potentially can be used for post combustion carbon dioxide capture are discussed. They fall into five groups, alkanolamines, alkali carbonates, ammonia, amino acid salts, and ionic liquids. The chemistry of the materials is discussed and advantages and drawbacks...

  11. Complex Spectra in Fusion Plasmas

    Hellermann, M.G. von; Jaspers, R. [FOM-Institute for Plasma Physics Rijnhuizen, Nieuwegein (Netherlands); Bertschinger, G.; Biel, W.; Marchuk, O. [Forschungszentrum Juelich GmbH (Germany). Inst. fuer Plasmaphysik; Giroud, C.; Zastrow, K.D. [UKAEA Culham Laboratory Euratom Association, Abingdon (United Kingdom); Jupen, C. [Univ. of Lund (Sweden). Physics Dept.; O' Mullane, M.; Summers, H.P.; Whiteford, A. [Univ. of Strathclyde, Glasgow (United Kingdom). Applied Physics Dept.

    2005-12-15

    The need for quantitative evaluation of complex line emission spectra as observed in hot fusion plasmas initiated a challenging development of sophisticated interpretation tools based on integrating advanced atomic modelling with detailed treatment of the plasma environment. The successful merging of the two worlds has led to routine diagnostic procedures which have contributed enormously to the understanding of underlying plasma processes and also to a wide acceptance of spectroscopy as a reliable diagnostic method. In this paper three characteristic types of spectra of current and continuing interest are presented. The first is that of medium/heavy species with many ionisation stages revealed in survey VUV and XUV spectra. Such species occur as control gases, as wall materials, as ablated heavy species and possible as layered wall dopants for monitoring erosion. The spectra are complex with line-like and quasi-continuum regions and are amenable to advanced ?pattern recognition' methods. The second type is of few electron, highly ionised systems observed as line-of-sight integrated passive emission spectra in the soft X-ray region. They are analysed successfully in terms of plasma parameters through matching of observation with predicted synthetic spectra. Examples used here include highly resolved helium-like emission spectra of argon, iron and titanium observed on the tokamaks TEXTOR and Tore Supra. The third type, and the emphasis of this work, comprises spectra linked to active beam spectroscopy, that is, charge exchange recombination spectroscopy (CXRS) and beam emission spectroscopy (BES). In this case, a complex spectrum is again composed of a (usually) dominating active spectrum and an underlying passive emission spectrum. Its analysis requires modelling of both active and passive features. Examples used here are from the CXRS diagnostic at JET and TEXTOR. They display characteristic features of the main light impurity ions (C{sup +6}, He{sup +2}, N

  12. Ultraviolet Synthetic Spectra for Three Lambda Bootis Stars

    Cheng, Kwang-Ping; Neff, James E.; Gray, Richard O.; Corbally, Christopher J.; Johnson, Dustin; Tarbell, Erik

    2015-01-01

    Lambda Boo-type stars are a group of late B to early F-type Population I dwarfs that show mild to extreme deficiencies of iron-peak elements (up to 2 dex), but their C, N, O, and S abundances are near solar. We show that the International Ultraviolet Explorer (IUE) spectra (1280-3200 A) of Lambda Bootis, 29 Cygni (a "confirmed" Lambda Boo star), and Vega (a "mild" Lambda Boo star) can be fit remarkably well by single-temperature synthetic spectra. We computed the full resolution synthetic ultraviolet (UV) spectrum covering the IUE wavelength range using Gray's Stellar Spectral Synthesis Program SPECTRUM. To improve the synthetic spectra, we generated a grid of LTE atmosphere models with the appropriate stellar parameters using ATLAS9 and the existing Castelli and Kurucz 2004 models. One of the improvements of their opacity distribution functions (ODFs) is the addition to the line blanketing near 1400 A and 1600 A by the quasi-molecular absorptions of atomic hydrogen undergoing collisions with protons and other neutral hydrogen atoms. New-ODF fluxes reproduce the ultraviolet observations of Lambda Boo stars in a more realistic way than previous computations. We also constructed our own UV line list for the relevant set of absorption features. Modeling the UV line spectra of Lambda Boo stars allows us to confirm their published surface abundances, including CNO and the iron group elements. It also provides further insight into their photospheric conditions (e.g., Teff, log g, [M/H], micro turbulent velocity, etc.). About 40 percent of the published Lambda Boo candidates have existing IUE spectra. We plan to follow this pilot study and perform UV spectral synthesis for all of them.

  13. Infrared reflectance spectra: Effects of particle size, provenance and preparation

    Su, Yin-Fong; Myers, Tanya L.; Brauer, Carolyn S.; Blake, Thomas A.; Forland, Brenda M.; Szecsody, James E.; Johnson, Timothy J.

    2014-09-22

    We have recently developed methods for making more accurate infrared total and diffuse directional - hemispherical reflectance measurements using an integrating sphere. We have found that reflectance spectra of solids, especially powders, are influenced by a number of factors including the sample preparation method, the particle size and morphology, as well as the sample origin. On a quantitative basis we have investigated some of these parameters and the effects they have on reflectance spectra, particularly in the longwave infrared. In the IR the spectral features may be observed as either maxima or minima: In general, upward-going peaks in the reflectance spectrum result from strong surface scattering, i.e. rays that are reflected from the surface without bulk penetration, whereas downward-going peaks are due to either absorption or volume scattering, i.e. rays that have penetrated or refracted into the sample interior and are not reflected. The light signals reflected from solids usually encompass all such effects, but with strong dependencies on particle size and preparation. This paper measures the reflectance spectra in the 1.3 – 16 micron range for various bulk materials that have a combination of strong and weak absorption bands in order to observe the effects on the spectral features: Bulk materials were ground with a mortar and pestle and sieved to separate the samples into various size fractions between 5 and 500 microns. The median particle size is demonstrated to have large effects on the reflectance spectra. For certain minerals we also observe significant spectral change depending on the geologic origin of the sample. All three such effects (particle size, preparation and provenance) result in substantial change in the reflectance spectra for solid materials; successful identification algorithms will require sufficient flexibility to account for these parameters.

  14. Optical absorption of small copper clusters in neon: Cu(n), (n = 1-9).

    Lecoultre, S; Rydlo, A; Félix, C; Buttet, J; Gilb, S; Harbich, W

    2011-02-21

    We present optical absorption spectra in the UV-visible range (1.6 eV neon matrix at 7 K. The atom and the dimer have already been measured in neon matrices, while the absorption spectra for sizes between Cu(3) and Cu(9) are entirely (n = 6-9) or in great part new. They show a higher complexity and a larger number of transitions distributed over the whole energy range compared to similar sizes of silver clusters. The experimental spectra are compared to the time dependent density functional theory (TD-DFT) implemented in the TURBOMOLE package. The analysis indicates that for energies larger than 3 eV the transitions are mainly issued from d-type states; however, the TD-DFT scheme does not reproduce well the detailed structure of the absorption spectra. Below 3 eV the agreement for transitions issued from s-type states is better.

  15. Nuclear-Motion Effects in Attosecond Transient Absorption Spectroscopy of Molecules

    Bækhøj, Jens E; Madsen, Lars Bojer

    2015-01-01

    We investigate the characteristic effects of nuclear motion on attosecond transient absorption spectra in molecules by calculating the spectrum for different model systems. Two models of the hydrogen molecular ion are considered: one where the internuclear separation is fixed, and one where the nuclei are free to vibrate. The spectra for the fixed nuclei model are similar to atomic spectra reported elsewhere, while the spectra obtained in the model including nuclear motion are very different and dominated by extremely broad absorption features. These broad absorption features are analyzed and their relation to molecular dissociation investigated. The study of the hydrogen molecular ion validates an approach based on the Born-Oppenheimer approximation and a finite electronic basis. This latter approach is then used to study the three-dimensional hydrogen molecule including nuclear vibration. The spectrum obtained from H$_2$ is compared to the result of a fixed-nuclei calculation. In the attosecond transient ab...

  16. Qualitative interpretation of galaxy spectra

    Almeida, J Sanchez; Terlevich, E; Fernandes, R Cid; Morales-Luis, A B

    2012-01-01

    We describe a simple step-by-step guide to qualitative interpretation of galaxy spectra. Rather than an alternative to existing automated tools, it is put forward as an instrument for quick-look analysis, and for gaining physical insight when interpreting the outputs provided by automated tools. Though the recipe is of general application, it was developed for understanding the nature of the Automatic Spectroscopic K-means based (ASK) template spectra. They resulted from the classification of all the galaxy spectra in the Sloan Digital Sky Survey data release 7 (SDSS-DR7), thus being a comprehensive representation of the galaxy spectra in the local universe. Using the recipe, we give a description of the properties of the gas and the stars that characterize the ASK classes, from those corresponding to passively evolving galaxies, to HII galaxies undergoing a galaxy-wide starburst. The qualitative analysis is found to be in excellent agreement with quantitative analyses of the same spectra. A number of byprodu...

  17. A Hubble Space Telescope Survey of Intrinsic Absorption in Nearby AGN

    Dashtamirova, Dzhuliya; Dunn, Jay P.; Crenshaw, D. Michael

    2017-01-01

    We present a survey of the intrinsic UV absorption lines in active galactic nuclei (AGN). We limit our study to the ultraviolet spectra of type 1 AGN with a redshift of z COS) observations. We download and co-add all of the COS spectra. We find that about 80 of these are type 1 AGN. We normalize the COS spectra and identify all of the intrinsic Lyman-alpha, N V, Si IV, and C IV intrinsic absorption features. From these data, we determine the fraction of type 1 AGN with intrinsic absorption in this redshift range and find the global covering factors of the absorbers. We also identify low ionization species as well as excited state lines. A number of objects have multiple epoch COS and/or Space Telescope Imaging Spectrograph (STIS) observations, which we use to investigate the absorption variability.

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

    MI Xian-Wu; CAO Jun-Cheng

    2004-01-01

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

  19. A study of the absorption features of Makemake

    Alvarez-Candal, A.; Pinilla-Alonso, N.; Ortiz, J.; Duffard, R.; Carvano, J.; de Pra, M.

    2014-07-01

    Most transneptunian objects do not show prominent absorption features due to the size and location [1]. Nevertheless, absorption due to water ice and volatile ices do appear on a few large objects, particularly those that have good signal-to-noise-ratio spectra. In particular, methane appears in three dwarf planets (Pluto, Eris, and Makemake), as well as in some smaller objects, such as Quaoar and probably Sedna, and in Neptune's satellite Triton. Methane has such intense absorption features that even small amounts of methane on the surface dominate the reflectance spectra in the visible and near-infrared range, making it a great tool to probe surfaces, especially, considering that the depth of the bands could be used as a proxy for physical depths and that shifts in the bands with respect to laboratory measurements could point to possible dilutions (as seen in Pluto and Eris; for instance [3] and references therein). Aiming at gaining a deeper insight into Makemake's surface through its methane absorption bands, we have observed it with X-Shooter at the VLT with a medium spectral resolution in the range of 0.4--1.8 microns. In this work, we present the results of comparing these features with those of methane in the laboratory and the same features in Eris and Pluto, within the context of methane-dominated spectra of dwarf planets.

  20. Pump-flow-probe x-ray absorption spectroscopy as a tool for studying aintermediate states of photocatalytic systems

    Smolentsev, Grigory; Guda, Alexander; Zhang, Xiaoyi

    2013-01-01

    A new setup for pump-flow-probe X-ray absorption spectroscopy has been implemented at the SuperXAS beamline of the Swiss Light Source. It allows recording X-ray absorption spectra with a time resolution of tens of microseconds and high detection efficiency for samples with sub-millimolar concentr......A new setup for pump-flow-probe X-ray absorption spectroscopy has been implemented at the SuperXAS beamline of the Swiss Light Source. It allows recording X-ray absorption spectra with a time resolution of tens of microseconds and high detection efficiency for samples with sub...