Sample records for absorption spectra observed

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

    NASA Technical Reports Server (NTRS)

    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.

  2. Gigahertz-peaked Spectra Pulsars and Thermal Absorption Model

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kijak, J.; Basu, R.; Lewandowski, W.

    2017-05-10

    We present the results of our radio interferometric observations of pulsars at 325 and 610 MHz using the Giant Metrewave Radio Telescope. We used the imaging method to estimate the flux densities of several pulsars at these radio frequencies. The analysis of the shapes of the pulsar spectra allowed us to identify five new gigahertz-peaked spectra (GPS) pulsars. Using the hypothesis that the spectral turnovers are caused by thermal free–free absorption in the interstellar medium, we modeled the spectra of all known objects of this kind. Using the model, we were able to put some observational constraints on the physicalmore » parameters of the absorbing matter, which allows us to distinguish between the possible sources of absorption. We also discuss the possible effects of the existence of GPS pulsars on future search surveys, showing that the optimal frequency range for finding such objects would be from a few GHz (for regular GPS sources) to possibly 10 GHz for pulsars and radio magnetars exhibiting very strong absorption.« less

  3. Determination of the optical absorption spectra of thin layers from their photoacoustic spectra

    NASA Astrophysics Data System (ADS)

    Bychto, Leszek; Maliński, Mirosław; Patryn, Aleksy; Tivanov, Mikhail; Gremenok, Valery

    2018-05-01

    This paper presents a new method for computations of the optical absorption coefficient spectra from the normalized photoacoustic amplitude spectra of thin semiconductor samples deposited on the optically transparent and thermally thick substrates. This method was tested on CuIn(Te0.7Se0.3)2 thin films. From the normalized photoacoustic amplitude spectra, the optical absorption coefficient spectra were computed with the new formula as also with the numerical iterative method. From these spectra, the value of the energy gap of the thin film material and the type of the optical transitions were determined. From the experimental optical transmission spectra, the optical absorption coefficient spectra were computed too, and compared with the optical absorption coefficient spectra obtained from photoacoustic spectra.

  4. Titan solar occultation observations reveal transit spectra of a hazy world.

    PubMed

    Robinson, Tyler D; Maltagliati, Luca; Marley, Mark S; Fortney, Jonathan J

    2014-06-24

    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 aboard National Aeronautics and Space Administration's (NASA) Cassini spacecraft to generate transit spectra. Data span 0.88-5 μm 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-absorption features, and weaker features due to other gases. Most importantly, the data demonstrate that high-altitude hazes can severely limit the atmospheric depths probed by transit spectra, bounding observations to pressures smaller than 0.1-10 mbar, depending on wavelength. Unlike the usual assumption made when modeling and interpreting transit observations of potentially hazy worlds, the slope set by haze in our spectra is not flat, and creates a variation in transit height whose magnitude is comparable to those from the strongest gaseous-absorption features. These findings have important consequences for interpreting future exoplanet observations, including those from NASA's James Webb Space Telescope.

  5. Titan solar occultation observations reveal transit spectra of a hazy world

    PubMed Central

    Robinson, Tyler D.; Maltagliati, Luca; 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 aboard National Aeronautics and Space Administration’s (NASA) Cassini spacecraft to generate transit spectra. Data span 0.88–5 μm 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-absorption features, and weaker features due to other gases. Most importantly, the data demonstrate that high-altitude hazes can severely limit the atmospheric depths probed by transit spectra, bounding observations to pressures smaller than 0.1–10 mbar, depending on wavelength. Unlike the usual assumption made when modeling and interpreting transit observations of potentially hazy worlds, the slope set by haze in our spectra is not flat, and creates a variation in transit height whose magnitude is comparable to those from the strongest gaseous-absorption features. These findings have important consequences for interpreting future exoplanet observations, including those from NASA’s James Webb Space Telescope. PMID:24876272

  6. Two-photon absorption spectra of carotenoids compounds

    NASA Astrophysics Data System (ADS)

    Vivas, Marcelo Gonçalves; Silva, Daniel Luiz; Boni, Leonardo de; Zalesny, Robert; Bartkowiak, Wojciech; Mendonca, Cleber Renato

    2011-05-01

    Carotenoids are biosynthetic organic pigments that constitute an important class of one-dimensional π-conjugated organic molecules with enormous potential for application in biophotonic devices. In this context, we studied the degenerate two-photon absorption (2PA) cross-section spectra of two carotenoid compounds (β-carotene and β-apo-8'-carotenal) employing the conventional and white-light-continuum Z-scan techniques and quantum chemistry calculations. Because carotenoids coexist at room temperature as a mixture of isomers, the 2PA spectra reported here are due to samples containing a distribution of isomers, presenting distinct conjugation length and conformation. We show that these compounds present a defined structure on the 2PA spectra, that peaks at 650 nm with an absorption cross-section of approximately 5000 GM, for both compounds. In addition, we observed a 2PA band at 990 nm for β-apo-8'-carotenal, which was attributed to a overlapping of 11Bu+-like and 21Ag--like states, which are strongly one- and two-photon allowed, respectively. Spectroscopic parameters of the electronic transitions to singlet-excited states, which are directly related to photophysical properties of these compounds, were obtained by fitting the 2PA spectra using the sum-over-states approach. The analysis and interpretations of the 2PA spectra of the investigated carotenoids were supported by theoretical predictions of one- and two-photon transitions carried out using the response functions formalism within the density functional theory framework, using the long-range corrected CAM-B3LYP functional.

  7. Rich magneto-absorption spectra of AAB-stacked trilayer graphene.

    PubMed

    Do, Thi-Nga; Shih, Po-Hsin; Chang, Cheng-Peng; Lin, Chiun-Yan; Lin, Ming-Fa

    2016-06-29

    A 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 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 single- or twin-peak structures which are determined by 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 anti-crossings. AAB, AAA, ABA, and ABC stackings considerably 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 configuration-enriched magneto-optical spectra.

  8. Creating semiconductor metafilms with designer absorption spectra

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kim, Soo Jin; Fan, Pengyu; Kang, Ju-Hyung

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

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

    NASA Astrophysics Data System (ADS)

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

    2012-11-01

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

  10. Determination of the major groups of phytoplankton pigments from the absorption spectra of total particulate matter

    NASA Technical Reports Server (NTRS)

    Hoepffner, Nicolas; Sathyendranath, Shubha

    1993-01-01

    The contributions of detrital particles and phytoplankton to total light absorption are retrieved by nonlinear regression on the absorption spectra of total particles from various oceanic regions. The model used explains more than 96% of the variance in the observed particle absorption spectra. The resulting absorption spectra of phytoplankton are then decomposed into several Gaussian bands reflecting absorption by phytoplankton pigments. Such a decomposition, combined with high-performance liquid chromatography data on phytoplankton pigment concentrations, allows the computation of specific absorption coefficients for chlorophylls a, b, and c and carotenoids. The spectral values of these in vivo absorption coefficients are then discussed, considering the effects of secondary pigments which were not measured quantitatively. We show that these coefficients can be used to reconstruct the absorption spectra of phytoplankton at various locations and depths. Discrepancies that do occur at some stations are explained in terms of particle size effect. These coefficients can be used to determine the concentrations of phytoplankton pigments in the water, given the absorption spectrum of total particles.

  11. Trident: A Universal Tool for Generating Synthetic Absorption Spectra from Astrophysical Simulations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hummels, Cameron B.; Smith, Britton D.; Silvia, Devin W.

    Hydrodynamical simulations are increasingly able to accurately model physical systems on stellar, galactic, and cosmological scales; however, the utility of these simulations is often limited by our ability to directly compare them with the data sets produced by observers: spectra, photometry, etc. To address this problem, we have created trident, a Python-based open-source tool for post-processing hydrodynamical simulations to produce synthetic absorption spectra and related data. trident can (i) create absorption-line spectra for any trajectory through a simulated data set mimicking both background quasar and down-the-barrel configurations; (ii) reproduce the spectral characteristics of common instruments like the Cosmic Origins Spectrograph;more » (iii) operate across the ultraviolet, optical, and infrared using customizable absorption-line lists; (iv) trace simulated physical structures directly to spectral features; (v) approximate the presence of ion species absent from the simulation outputs; (vi) generate column density maps for any ion; and (vii) provide support for all major astrophysical hydrodynamical codes. trident was originally developed to aid in the interpretation of observations of the circumgalactic medium and intergalactic medium, but it remains a general tool applicable in other contexts.« less

  12. Trident: A Universal Tool for Generating Synthetic Absorption Spectra from Astrophysical Simulations

    NASA Astrophysics Data System (ADS)

    Hummels, Cameron B.; Smith, Britton D.; Silvia, Devin W.

    2017-09-01

    Hydrodynamical simulations are increasingly able to accurately model physical systems on stellar, galactic, and cosmological scales; however, the utility of these simulations is often limited by our ability to directly compare them with the data sets produced by observers: spectra, photometry, etc. To address this problem, we have created trident, a Python-based open-source tool for post-processing hydrodynamical simulations to produce synthetic absorption spectra and related data. trident can (I) create absorption-line spectra for any trajectory through a simulated data set mimicking both background quasar and down-the-barrel configurations; (II) reproduce the spectral characteristics of common instruments like the Cosmic Origins Spectrograph; (III) operate across the ultraviolet, optical, and infrared using customizable absorption-line lists; (IV) trace simulated physical structures directly to spectral features; (v) approximate the presence of ion species absent from the simulation outputs; (VI) generate column density maps for any ion; and (vii) provide support for all major astrophysical hydrodynamical codes. trident was originally developed to aid in the interpretation of observations of the circumgalactic medium and intergalactic medium, but it remains a general tool applicable in other contexts.

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

    PubMed

    Chandran, Satheesh; Varma, Ravi

    2016-01-15

    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. Copyright © 2015 Elsevier B.V. All rights reserved.

  14. Soft x-ray absorption spectra of ilmenite family.

    PubMed

    Agui, A; Mizumaki, M; Saitoh, Y; Matsushita, T; Nakatani, T; Fukaya, A; Torikai, E

    2001-03-01

    We have carried out soft x-ray absorption spectroscopy to study the electronic structure of ilmenite family, such as MnTiO3, FeTiO3, and CoTiO3 at the soft x-ray beamline, BL23SU, at the SPring-8. The Ti and M L2,3 absorption spectra of MTiO3 (M=Mn, Fe, and Co) show spectra of Ti4+ and M2+ electron configurations, respectively. Except the Fe L2,3 spectrum, those spectra were understood within the O(h) symmetry around the transition metal ions. The Fe L3-edge spectrum clearly shows a doublet peak at the L3 edge, which is attributed to Fe2+ state, moreover the very high-resolution the L-edge spectra of transition metals show fine structures. The spectra of those ilmenites are compared.

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

    PubMed

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

    2014-05-29

    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 (σ p and σ m ). 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.

  16. Absorption-Edge-Modulated Transmission Spectra for Water Contaminant Monitoring

    DTIC Science & Technology

    2016-03-31

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9675 Absorption-Edge-Modulated Transmission Spectra for Water Contaminant ...ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Absorption-Edge-Modulated Transmission Spectra for Water Contaminant Monitoring...Unlimited Unclassified Unlimited 35 Samuel G. Lambrakos (202) 767-2601 Monitoring of contaminants associated with specific water resources using

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

    NASA Astrophysics Data System (ADS)

    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*.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lewandowski, Wojciech; Rożko, Karolina; Kijak, Jarosław

    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 putmore » 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.« less

  19. Ionic species produced on gamma radiolysis: Studies by matrix isolation technique—I. Electronic absorption spectra of perfluorosubstituted aromatic radical anions

    NASA Astrophysics Data System (ADS)

    Shou-te, Lian C. T.; Mittal, Jai P.

    The absorption spectra of several perfluorosubstituted aromatic radical anions are compared with the corresponding perhydro compounds in which the various transitions involved have been assigned to those predicted theoretically. The electronic absorption spectra were obtained for pentafluorostyrene, pentafluorobenzaldehyde, pentafluorobenzoic acid, pentafluorobenzonitride, tetrafluorophthalic acid and pentafluoroaniline, by gamma radiolysis in 2-methyltetrahydrofuran at 77 K. A general similarity in the absorption spectra between the perfluorinated and the corresponding perhydro radical anion is observed except for a shift in the absorption band.

  20. Temperature-dependent mid-IR absorption spectra of gaseous hydrocarbons

    NASA Astrophysics Data System (ADS)

    Klingbeil, Adam E.; Jeffries, Jay B.; Hanson, Ronald K.

    2007-10-01

    Quantitative mid-IR absorption spectra (2500 3400 cm-1) for 12 pure hydrocarbon compounds are measured at temperatures ranging from 25 to 500 °C using an FTIR spectrometer. The hydrocarbons studied are n-pentane, n-heptane, n-dodecane, 2,2,4-trimethyl-pentane (iso-octane), 2-methyl-butane, 2-methyl-pentane, 2,4,4-trimethyl-1-pentene, 2-methyl-2-butene, propene, toluene, m-xylene, and ethylbenzene. Room-temperature measurements of neat hydrocarbon vapor were made with an instrument resolution of both 0.1 and 1 cm-1 (FWHM) to confirm that the high-resolution setting was required only to resolve the propene absorption spectrum while the spectra of the other hydrocarbons could be resolved with 1 cm-1 resolution. High-resolution (0.1 cm-1), room-temperature measurements of neat hydrocarbons were made at low pressure (˜1 Torr, 133 Pa) and compared to measurements of hydrocarbon/N2 mixtures at atmospheric pressure to verify that no pressure broadening could be observed over this pressure range. The temperature was varied between 25 and 500 °C for atmospheric-pressure measurements of hydrocarbon/N2 mixtures (Xhydrocarbon˜0.06 1.5%) and it was found that the absorption cross section shows simple temperature-dependent behavior for a fixed wavelength over this temperature range. Comparisons with previous FTIR data over a limited temperature range and with high-resolution laser absorption data over a wide temperature range show good agreement.

  1. Effect of pyridine on infrared absorption spectra of copper phthalocyanine.

    PubMed

    Singh, Sukhwinder; Tripathi, S K; Saini, G S S

    2008-02-01

    Infrared absorption spectra of copper phthalocyanine in KBr pellet and pyridine solution in 400-1625 and 2900-3200 cm(-1)regions are reported. In the IR spectra of solid sample, presence of weak bands, which are forbidden according to the selection rules of D4h point group, is explained on the basis of distortion in the copper phthalocyanine molecule caused by the crystal packing effects. Observation of a new band at 1511 cm(-1) and change in intensity of some other bands in pyridine are interpreted on the basis of coordination of the solvent molecule with the central copper ion.

  2. Detection of absorption lines in the spectra of X-ray bursts from X1608-52

    NASA Astrophysics Data System (ADS)

    Nakamura, Norio; Inoue, Hajime; Tanaka, Yasuo

    X-ray bursts from X 1608-52 were observed with the gas scintillation proportional counters on the Tenma satellite. Absorption features were detected in the spectra of three bursts among 17 bursts observed. These absorption features are consistent with a common absorption line at 4.1 keV. The energy and the properties of the absorption lines of the X 1608-52 bursts are very similar to those observed from the X 1636-53 bursts by Waki et al. (1984). Near equality of the absorption-line energies for X 1636-53 and X 1608-52 would imply that mass and radius of the neutron stars in these two systems are very similar to each other.

  3. Theoretical Prediction of Si 2–Si 33 Absorption Spectra

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhao, Li -Zhen; Lu, Wen -Cai; Qin, Wei

    Here, the optical absorption spectra of Si 2–Si 33 clusters were systematically studied by a time-dependent density functional theory approach. The calculations revealed that the absorption spectrum becomes significantly broad with increasing cluster size, stretching from ultraviolet to the infrared region. The absorption spectra are closely related to the structural motifs. With increasing cluster size, the absorption intensity of cage structures gradually increases, but the absorption curves of the prolate and the Y-shaped structures are very sensitive to cluster size. If the transition energy reaches ~12 eV, it is noted that all the clusters have remarkable absorption in deep ultravioletmore » region of 100–200 nm, and the maximum absorption intensity is ~100 times that in the visible region. Further, the optical responses to doping in the Si clusters were studied.« less

  4. Theoretical Prediction of Si 2–Si 33 Absorption Spectra

    DOE PAGES

    Zhao, Li -Zhen; Lu, Wen -Cai; Qin, Wei; ...

    2017-07-07

    Here, the optical absorption spectra of Si 2–Si 33 clusters were systematically studied by a time-dependent density functional theory approach. The calculations revealed that the absorption spectrum becomes significantly broad with increasing cluster size, stretching from ultraviolet to the infrared region. The absorption spectra are closely related to the structural motifs. With increasing cluster size, the absorption intensity of cage structures gradually increases, but the absorption curves of the prolate and the Y-shaped structures are very sensitive to cluster size. If the transition energy reaches ~12 eV, it is noted that all the clusters have remarkable absorption in deep ultravioletmore » region of 100–200 nm, and the maximum absorption intensity is ~100 times that in the visible region. Further, the optical responses to doping in the Si clusters were studied.« less

  5. Photochemically Generated Thiyl Free Radicals Observed by X-ray Absorption Spectroscopy

    DOE PAGES

    Sneeden, Eileen Y.; Hackett, Mark J.; Cotelesage, Julien J. H.; ...

    2017-07-27

    Sulfur-based thiyl radicals are known to be involved in a wide range of chemical and biological processes, but they are often highly reactive, which makes them difficult to observe directly. We report herein X-ray absorption spectra and analysis that support the direct observation of two different thiyl species generated photochemically by X-ray irradiation. The thiyl radical sulfur K-edge X-ray absorption spectra of both species are characterized by a uniquely low energy transition at about 2465 eV, which occurs at a lower energy than any previously observed feature at the sulfur K-edge and corresponds to a 1s → 3p transition tomore » the singly occupied molecular orbital of the free radical. In conclusion, our results constitute the first observation of substantial levels of thiyl radicals generated by X-ray irradiation and detected by sulfur K-edge X-ray absorption spectroscopy.« less

  6. First-principles C band absorption spectra of SO2 and its isotopologues

    NASA Astrophysics Data System (ADS)

    Jiang, Bin; Kumar, Praveen; Kłos, Jacek; Alexander, Millard H.; Poirier, Bill; Guo, Hua

    2017-04-01

    The low-energy wing of the C ˜ B12 ←X˜ 1A1 absorption spectra for SO2 in the ultraviolet region is computed for the 32S,33S,34S and 36S isotopes, using the recently developed ab initio potential energy surfaces (PESs) of the two electronic states and the corresponding transition dipole surface. The state-resolved absorption spectra from various ro-vibrational states of SO2(X˜ 1A1 ) are computed. When contributions of these excited ro-vibrational states are included, the thermally averaged spectra are broadened but maintain their key characters. Excellent agreement with experimental absorption spectra is found, validating the accuracy of the PESs. The isotope shifts of the absorption peaks are found to increase linearly with energy, in good agreement with experiment.

  7. Studies of Time-Resolved Fluorescence Spectroscopy and Resolved Absorption Spectra of Nucleic Acid Components.

    NASA Astrophysics Data System (ADS)

    Fu, Yingxian

    1993-01-01

    There is considerable uncertainty about dynamic aspects of the photophysics of the adenylyl chromophore, stemming from the discordant values reported for the room temperature fluorescence lifetimes (tau_1 = 5 ps, tau_2 = 330 ps for 9MeAde; tau_1 = 290 ps, tau_2 = 4.17 ns for ATP). Spectra reported in conjunction with these lifetimes create difficulties in assignment of emission. To clarify this situation I have investigated the fluorescence decay times and time -resolved emission spectra of adenylyl compounds under a variety of conditions (concentration, pH, solvent) using sub-ns laser excitation at 265 nm together with gated fast sampling (100 ps) detection and signal averaging. Multi -component decays and spectra are observed in aqueous solution. Major slow components (tau = 4.4 +/- 0.2 ns) with emission maxima at 380 nm are found for all components at pH 1.1 and for ATP at pH 4.4. At pH 7 a fast component (<100 ps) predominates. There is no marked evidence for a concentration dependence, the oscillator strengths are 10^ {-3}-10^{-5} and transitions must be classified as weakly forbidden. Single component emission is observed in acetonitrile and ethanol. The UV absorption spectra of biomolecules d(CG) and polyd(GC)cdotpolyd(GC) exhibit the different hypochromic effects due to different interactions between guanosine(G) and cytidine(C) in stacked form. The present work has been carried out to explain this quantitatively. To approach this problem the absorption spectra of G and C have been resolved into gaussian components using the PeakFit program. The absorption spectra (220-310 nm) of d(CG) and polyd(GC)cdotpolyd(GC) have been fitted with gaussian components of G and C (in the order of increasing energy, G1 and G2, and C1, C2 and C3, respectively), and the contribution to both spectra from individual gaussians is estimated in terms of oscillator strengths. The fitting results suggest that the small hypochromism in absorption spectrum of d(CG) may be attributed

  8. Composite Spectra of Broad Absorption Line Quasars in SDSS-III BOSS

    NASA Astrophysics Data System (ADS)

    Herbst, Hanna; Hamann, Fred; Paris, Isabelle; Capellupo, Daniel M.

    2017-01-01

    We present preliminary results from a study of broad absorption line (BAL) quasars in the SDSS-III BOSS survey. We’re particularly interested in BALs because they arise from quasar outflows, which may be a source of feedback to the host galaxy. We analyze median composite spectra for BOSS QSOs in the redshift range 2.1 to 3.4 sorted by the strength of the BAL absorption troughs, parameterized by the Balnicity Index (BI), to study trends in the emission and absorption properties of BAL quasars. The wavelength coverage and high number of quasars observed in the BOSS survey allow us to examine BALs in the Lyman forest. Our main preliminary results when sorting the quasars by BI are 1) doublet absorption lines such as P V 1128A show a 1:1 ratio across all BI, indicating large column densities at all BI. This suggests that weaker BAL troughs result from smaller covering fractions rather than lower column densities. 2) The He II emission line, which is a measure of the far-UV/near-UV hardness of the ionizing continuum, is weaker in the larger BI composite spectra, indicating a far-UV spectral softening correlated with BI. This is consistent with the radiatively-driven BAL outflows being helped by intrinsically weaker ionizing continuum shapes (e.g., Baskin, Laor, and Hamann 2013). We also find a trend for slightly redder continuum slopes in the larger BI composite spectra, suggesting that the slope differences in the near-UV are also intrinsic.

  9. Measurements of trace constituents from atmospheric infrared emission and absorption spectra, a feasibility study

    NASA Technical Reports Server (NTRS)

    Goldman, A.; Williams, W. J.; Murcray, D. G.

    1974-01-01

    The feasibility of detecting eight trace constituents (CH4, HCl, HF, HNO3, NH3, NO, NO2 and SO2) against the rest of the atmospheric background at various altitudes from infrared emission and absorption atmospheric spectra was studied. Line-by-line calculations and observational data were used to establish features that can be observed in the atmospheric spectrum due to each trace constituent. Model calculations were made for experimental conditions which approximately represent state of the art emission and absorption spectrometers.

  10. Substituent and solvent effects on electronic absorption spectra of some N-(substitutedphenyl)benzene sulphonamides

    NASA Astrophysics Data System (ADS)

    Suganya, Krishnasamy; Kabilan, Senthamaraikannan

    2004-04-01

    The effects of substituents and solvents have been studied through the absorption spectra of nearly 23 ortho- and para-N-(substitutedphenyl)benzene sulphonamides in the range of 200-400 nm. The effects of substituents on the absorption spectra of compounds under present investigation are interpreted by correlation of absorption frequencies with simple and extended Hammett equations. Effect of solvent polarity and hydrogen bonding on the absorption spectra are interpreted by means of Kamlet equation and the results are discussed.

  11. Absorption Spectra of Gold Nanoparticle Suspensions

    NASA Astrophysics Data System (ADS)

    Anan'eva, M. V.; Nurmukhametov, D. R.; Zverev, A. S.; Nelyubina, N. V.; Zvekov, A. A.; Russakov, D. M.; Kalenskii, A. V.; Eremenko, A. N.

    2018-02-01

    Three gold nanoparticle suspensions are obtained, and mean radii in distributions - (6.1 ± 0.2), (11.9 ± 0.3), and (17.3 ± 0.7) nm - are determined by the transmission electron microscopy method. The optical absorption spectra of suspensions are obtained and studied. Calculation of spectral dependences of the absorption index of suspensions at values of the gold complex refractive index taken from the literature showed a significant deviation of experimental and calculated data in the region of 450-800 nm. Spectral dependences of the absorption of suspensions are simulated within the framework of the Mie-Drude theory taking into account the interband absorption in the form of an additional term in the imaginary part of the dielectric permittivity of the Gaussian type. It is shown that to quantify the spectral dependences in the region of the plasmon absorption band of nanoparticles, correction of the parameters of the interband absorption is necessary in addition to the increase of the relaxation parameter of the Drude theory. Spectral dependences of the dielectric permittivity of gold in nanodimensional state are refined from the solution of the inverse problem. The results of the present work are important for predicting the special features of operation of photonic devices and optical detonators based on gold nanoparticles.

  12. Absorption spectra of localized surface plasmon resonance observed in an inline/picoliter spectrometer cell fabricated by a near ultraviolet femtosecond laser

    NASA Astrophysics Data System (ADS)

    Shiraishi, Masahiko; Nishiyama, Michiko; Watanabe, Kazuhiro; Kubodera, Shoichi

    2018-03-01

    Absorption spectra based on localized surface plasmon resonance (LSPR) were obtained with an inline/picoliter spectrometer cell. The spectrometer cell was fabricated into an optical glass fiber by focusing a near UV (NUV) femtosecond laser pulses at a wavelength of 400 nm with an energy of 30 μJ. The laser beam was focused from two directions opposite to each other to fabricate a through-hole spectrometer cell. A diameter of the cell was approximately 3 μm, and the length was approximately 62.5 μm, which was nearly equal to the core diameter of the optical fiber. Liquid solution of gold nanoparticles (GNPs) with a diameter of 5-10 nm was injected into the spectrometer cell with its volume of 0.4 pL. The absorption peak centered at 518 nm was observed. An increase of absorption associated with the increase of the number of nanoparticles was in agreement with the numerical calculation based on the Lambert-Beer law.

  13. Substituent and solvent effects on electronic absorption spectra of some N-(substitutedphenyl)benzene sulphonamides.

    PubMed

    Suganya, Krishnasamy; Kabilan, Senthamaraikannan

    2004-04-01

    The effects of substituents and solvents have been studied through the absorption spectra of nearly 23 ortho- and para-N-(substitutedphenyl)benzene sulphonamides in the range of 200-400 nm. The effects of substituents on the absorption spectra of compounds under present investigation are interpreted by correlation of absorption frequencies with simple and extended Hammett equations. Effect of solvent polarity and hydrogen bonding on the absorption spectra are interpreted by means of Kamlet equation and the results are discussed. Copyright 2003 Elsevier B.V.

  14. [Study on the effect of solar spectra on the retrieval of atmospheric CO2 concentration using high resolution absorption spectra].

    PubMed

    Hu, Zhen-Hua; Huang, Teng; Wang, Ying-Ping; Ding, Lei; Zheng, Hai-Yang; Fang, Li

    2011-06-01

    Taking solar source as radiation in the near-infrared high-resolution absorption spectrum is widely used in remote sensing of atmospheric parameters. The present paper will take retrieval of the concentration of CO2 for example, and study the effect of solar spectra resolution. Retrieving concentrations of CO2 by using high resolution absorption spectra, a method which uses the program provided by AER to calculate the solar spectra at the top of atmosphere as radiation and combine with the HRATS (high resolution atmospheric transmission simulation) to simulate retrieving concentration of CO2. Numerical simulation shows that the accuracy of solar spectrum is important to retrieval, especially in the hyper-resolution spectral retrieavl, and the error of retrieval concentration has poor linear relation with the resolution of observation, but there is a tendency that the decrease in the resolution requires low resolution of solar spectrum. In order to retrieve the concentration of CO2 of atmosphere, the authors' should take full advantage of high-resolution solar spectrum at the top of atmosphere.

  15. X ray spectra of X Per. [oso-8 observations

    NASA Technical Reports Server (NTRS)

    Becker, R. H.; Boldt, E. A.; Holt, S. S.; Pravdo, S. H.; Robinson-Saba, J.; Serlemitsos, P. J.; Swank, J. H.

    1978-01-01

    The cosmic X-ray spectroscopy experiment on OSO-8 observed X Per for twenty days during two observations in Feb. 1976 and Feb. 1977. The spectrum of X Per varies in phase with its 13.9 min period, hardening significantly at X-ray minimum. Unlike other X-ray binary pulsar spectra, X Per's spectra do not exhibit iron line emission or strong absorption features. The data show no evidence for a 22 hour periodicity in the X-ray intensity of X Per. These results indicate that the X-ray emission from X Per may be originating from a neutron star in a low density region far from the optically identified Be star.

  16. Automated generation and ensemble-learned matching of X-ray absorption spectra

    NASA Astrophysics Data System (ADS)

    Zheng, Chen; Mathew, Kiran; Chen, Chi; Chen, Yiming; Tang, Hanmei; Dozier, Alan; Kas, Joshua J.; Vila, Fernando D.; Rehr, John J.; Piper, Louis F. J.; Persson, Kristin A.; Ong, Shyue Ping

    2018-12-01

    X-ray absorption spectroscopy (XAS) is a widely used materials characterization technique to determine oxidation states, coordination environment, and other local atomic structure information. Analysis of XAS relies on comparison of measured spectra to reliable reference spectra. However, existing databases of XAS spectra are highly limited both in terms of the number of reference spectra available as well as the breadth of chemistry coverage. In this work, we report the development of XASdb, a large database of computed reference XAS, and an Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra. XASdb currently hosts more than 800,000 K-edge X-ray absorption near-edge spectra (XANES) for over 40,000 materials from the open-science Materials Project database. We discuss a high-throughput automation framework for FEFF calculations, built on robust, rigorously benchmarked parameters. FEFF is a computer program uses a real-space Green's function approach to calculate X-ray absorption spectra. We will demonstrate that the ELSIE algorithm, which combines 33 weak "learners" comprising a set of preprocessing steps and a similarity metric, can achieve up to 84.2% accuracy in identifying the correct oxidation state and coordination environment of a test set of 19 K-edge XANES spectra encompassing a diverse range of chemistries and crystal structures. The XASdb with the ELSIE algorithm has been integrated into a web application in the Materials Project, providing an important new public resource for the analysis of XAS to all materials researchers. Finally, the ELSIE algorithm itself has been made available as part of veidt, an open source machine-learning library for materials science.

  17. Single crystal absorption spectra of synthetic Ti, Fe-substituted pyropes

    NASA Astrophysics Data System (ADS)

    Khomenko, V. M.; Langer, K.; Andrut, M.; Koch-Müller, M.; Vishnevsky, A. A.

    1994-11-01

    Synthetic pyrope crystals up to 0.5 mm in diameter, substituted by titanium or by titanium plus iron, were grown under defined conditions of P, T, f_{O_2 } in the presence of water using a piston-cylinder device. The crystals were characterized by X-ray and microprobe techniques. Their single-crystal optical absorption spectra were measured by means of a microscope-spectrometer. Two absorption bands at 16100 and 22300 cm{cm-1} in the spectra of pale-blue Fe-free Ti-bearing pyropes, grown under reduced conditions, were identified as originating from spin-allowed transitions, derived from 2 T 2g → 2 E g of octahedral Ti3+ ions. The splitting value of the excited 2E g state, 6200 cm-1, and the crystal field parameter of Ti3+ in pyrope Δ 0 = 19 200 cm-1 are both in agreement with literature data. In spectra of brown Fe, Ti-bearing garnets, a broad band at 23000 cm-1 was interpreted as a Fe2+[8] → Ti4+[6] charge-transfer band. The spectral position and width of this band agree with those observed for a FeTi charge transfer band in natural garnets. Fe, Ti-containing garnets synthesized at relatively high oxygen fugacity (10-11,0 atm), which permits a fraction of Fe3+ to enter the garnet, show an additional Fe2+[8] → Fe3+[6] charge transfer band at 19800 cm-1.

  18. Narrow absorption lines with two observations from the Sloan Digital Sky Survey

    NASA Astrophysics Data System (ADS)

    Chen, Zhi-Fu; Gu, Qiu-Sheng; Chen, Yan-Mei; Cao, Yue

    2015-07-01

    We assemble 3524 quasars from the Sloan Digital Sky Survey (SDSS) with repeated observations to search for variations of the narrow C IV λ λ 1548,1551 and Mg II λ λ 2796,2803 absorption doublets in spectral regions shortward of 7000 Å in the observed frame, which corresponds to time-scales of about 150-2643 d in the quasar rest frame. In these quasar spectra, we detect 3580 C IV absorption systems with zabs = 1.5188-3.5212 and 1809 Mg II absorption systems with zabs = 0.3948-1.7167. In term of the absorber velocity (β) distribution in the quasar rest frame, we find a substantial number of C IV absorbers with β < 0.06, which might be connected to absorption of quasar outflows. The outflow absorption peaks at υ ≈ 2000 km s^{-1} and drops rapidly below this peak value. Among 3580 C IV absorption systems, 52 systems (˜1.5 per cent) show obvious variations in equivalent widths in the absorber rest frame (Wr): 16 enhanced, 16 emerged, 12 weakened and 8 disappeared systems, respectively. We find that changes in Wrλ1548 are related neither to the time-scales of the two SDSS observations nor to absorber velocities in the quasar rest frame. Variable absorption in low-ionization species is important to constrain the physical conditions of the absorbing gas. There are two variable Mg II absorption systems measured from SDSS spectra detected by Hacker et al. However, in our Mg II absorption sample, we find that neither shows variable absorption with confident levels of >4σ for λ2796 lines and >3σ for λ2803 lines.

  19. The Mid-Infrared Absorption Spectra of Neutral PAHs in Dense Interstellar Clouds

    NASA Technical Reports Server (NTRS)

    Bernstein, M. P.; Sandford, S. A.; Allamandola, L. J.

    2005-01-01

    Polycyclic aromatic hydrocarbons (PAHs) are common throughout the universe and are expected to be present in dense interstellar clouds. In these environments, some P.4Hs may be present in the gas phase, but most should be frozen into ice mantles or adsorbed onto dust grains and their spectral features are expected to be seen in absorption. Here we extend our previous work on the infrared spectral properties of the small PAH naphthalene (C10H8) in several media to include the full mid-infrared laboratory spectra of 11 other PAHs and related aromatic species frozen in H2O ices. These include the molecules 1,2-dihydronaphthalene, anthracene, 9,1O-dihydroanthracene, phenanthrene, pyrene, benzo[e]pyrene, perylene, benzo(k)fluoranthene, pentacene, benzo[ghi]perylene, and coronene. These results demonstrate that PAHs and related molecules, as a class, show the same spectral behaviors as naphthalene when incorporated into H2O-rich matrices. When compared to the spectra of these same molecules isolated in inert matrices (e.g., Ar or N2), the absorption bands produced when they are frozen in H2O matrices are broader (factors of 3-10), show small position shifts in either direction (usually < 4/cm, always < 10/cm), and show variable changes in relative band strengths (typically factors of 1-3). There is no evidence of systematic increases or decreases in the absolute strengths of the bands of these molecules when they are incorporated in H2O matrices. In H2O-rich ices, their absorption bands are relatively insensitive to concentration over the range of 10 < H2O/PAH < 200): The absorption bands of these molecules are also insensitive to temperature over the 10 K < T < 125 K range, although the spectra can show dramatic changes as the ices are warmed through the temperature range in which amorphous H2O ice converts to its cubic and hexagonal crystalline forms (T > 125 Kj. Given the small observed band shifts cause by H2O, the current database of spectra from Ar matrix

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

    PubMed Central

    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. PMID:22163455

  1. Absorption in X-ray spectra of high-redshift quasars

    NASA Technical Reports Server (NTRS)

    Elvis, Martin; Fiore, Fabrizio; Wilkes, Belinda; Mcdowell, Jonathan; Bechtold, Jill

    1994-01-01

    (sigma)), for solar abundances, for these systems, and can set a weak limit on the size of the absorber. In the emitted frame these PSPC spectra cover the band approximately 0.5-10 keV, which has been well observed for low-redshift quasars and AGN. Comparison of high and low-redshift spectra in this emitted band shows no change of mean spectral index greater than Delta alpha(sub E) greater than 0.3 (99% confidence) with either redshift or luminosity, for radio-loud quasars.

  2. Unified analysis of optical absorption spectra of carotenoids based on a stochastic model.

    PubMed

    Uragami, Chiasa; Saito, Keisuke; Yoshizawa, Masayuki; Molnár, Péter; Hashimoto, Hideki

    2018-05-03

    The chemical structures of the carotenoid molecules are very simple and one might think that the electronic feature of it is easily predicted. However, it still has so much unknown information except the correlation between the electronic energy state and the length of effective conjugation chain of carotenoids. To investigate the electronic feature of the carotenoids, the most essential method is measuring the optical absorption spectra, but simulating it from the resonance Raman spectra is also the effective way. From this reason, we studied the optical absorption spectra as well as resonance Raman spectra of 15 different kinds of cyclic carotenoid molecules, recorded in tetrahydrofuran (THF) solutions at room temperature. The whole band shapes of the absorption spectra of all these carotenoid molecules were successfully simulated based on a stochastic model using Brownian oscillators. The parameters obtained from the simulation made it possible to discuss the intermolecular interaction between carotenoids and solvent THF molecules quantitatively. Copyright © 2018. Published by Elsevier Inc.

  3. Low-Resolution Near-infrared Stellar Spectra Observed by the Cosmic Infrared Background Experiment (CIBER)

    NASA Astrophysics Data System (ADS)

    Kim, Min Gyu; Lee, Hyung Mok; Arai, Toshiaki; Bock, James; Cooray, Asantha; Jeong, Woong-Seob; Kim, Seong Jin; Korngut, Phillip; Lanz, Alicia; Lee, Dae Hee; Lee, Myung Gyoon; Matsumoto, Toshio; Matsuura, Shuji; Nam, Uk Won; Onishi, Yosuke; Shirahata, Mai; Smidt, Joseph; Tsumura, Kohji; Yamamura, Issei; Zemcov, Michael

    2017-02-01

    We present near-infrared (0.8-1.8 μm) spectra of 105 bright ({m}J < 10) stars observed with the low-resolution spectrometer on the rocket-borne Cosmic Infrared Background Experiment. As our observations are performed above the Earth's atmosphere, our spectra are free from telluric contamination, which makes them a unique resource for near-infrared spectral calibration. Two-Micron All-Sky Survey photometry information is used to identify cross-matched stars after reduction and extraction of the spectra. We identify the spectral types of the observed stars by comparing them with spectral templates from the Infrared Telescope Facility library. All the observed spectra are consistent with late F to M stellar spectral types, and we identify various infrared absorption lines.

  4. Phyllosilicate absorption features in main-belt and outer-belt asteroid reflectance spectra.

    PubMed

    Vilas, F; Gaffey, M J

    1989-11-10

    Absorption features having depths up to 5% are identified in high-quality, high-resolution reflectance spectra of 16 dark asteroids in the main belt and in the Cybele and Hilda groups. Analogs among the CM2 carbonaceous chondrite meteorites exist for some of these asteroids, suggesting that these absorptions are due to iron oxides in phyllosilicates formed on the asteroidal surfaces by aqueous alteration processes. Spectra of ten additional asteroids, located beyond the outer edge of the main belt, show no discernible absorption features, suggesting that aqueous alteration did not always operate at these heliocentric distances.

  5. Phyllosilicate absorption features in main-belt and outer-belt asteroid reflectance spectra

    NASA Technical Reports Server (NTRS)

    Vilas, Faith; Gaffey, Michael J.

    1989-01-01

    Absorption features having depths up to 5 percent are identified in high-quality, high-resolution reflectance spectra of 16 dark asteroids in the main belt and in the Cybele and Hilda groups. Analogs among the CM2 carbonaceous chondrite meteorites exist for some of these asteroids, suggesting that these absorptions are due to iron oxides in phyllosilicates formed on the asteroidal surfaces by aqueous alteration processes. Spectra of ten additional asteroids, located beyond the outer edge of the main belt, show no discernible absorption features, suggesting that aqueous alteration did not always operate at these heliocentric distances.

  6. Reassignment of the Iron (3) Absorption Bands in the Spectra of Mars

    NASA Technical Reports Server (NTRS)

    Sherman, D. M.

    1985-01-01

    Absorption features in the near-infrared and visible region reflectance spectra of Mars have been assigned to specific Fe (3+) crystal-field and o(2-) yields Fe(3+) charge transfer transitions. Recently, near-ultraviolet absorption spectra of iron oxides were obtained and the energies of o(2-) yields Fe(3+) charge-transfer (LMCT) transitions were determined from accurate SCF-X # alpha-SW molecular orbital calculations on (FeO6)(9-) and (FeO4)(5-) clusters. Both the theoretical and experimental results, together with existing data in the literature, show that some of the previous Fe(3+) band assignments in the spectra of Mars need to be revised. The theory of Fe(3+) spectra in minerals is discussed and applied to the spectrum of Mars.

  7. Infrared absorption spectra of metal carbides, nitrides and sulfides

    NASA Technical Reports Server (NTRS)

    Kammori, O.; Sato, K.; Kurosawa, F.

    1981-01-01

    The infrared absorption spectra of 12 kinds of metal carbides, 11 kinds of nitrides, and 7 kinds of sulfides, a total of 30 materials, were measured and the application of the infrared spectra of these materials to analytical chemistry was discussed. The measurements were done in the frequency (wave length) range of (1400 to 400/cm (7 to 25 mu). The carbides Al4C3, B4C, the nitrides AlN, BN, Si3N4, WB, and the sulfides Al2S3, FeS2, MnS, NiS and PbS were noted to have specific absorptions in the measured region. The sensitivity of Boron nitride was especially good and could be detected at 2 to 3 micrograms in 300 mg of potassium bromide.

  8. An investigation of a mathematical model for atmospheric absorption spectra

    NASA Technical Reports Server (NTRS)

    Niple, E. R.

    1979-01-01

    A computer program that calculates absorption spectra for slant paths through the atmosphere is described. The program uses an efficient convolution technique (Romberg integration) to simulate instrument resolution effects. A brief information analysis is performed on a set of calculated spectra to illustrate how such techniques may be used to explore the quality of the information in a spectrum.

  9. Effect of solvent on absorption spectra of all-trans-{beta}-carotene under high pressure

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Liu, W. L.; Zheng, Z. R.; Liu, Z. G.

    The absorption spectra of all-trans-{beta}-carotene in n-hexane and carbon disulfide (CS{sub 2}) solutions are measured under high pressure at ambient temperature. The common redshift and broadening in the spectra are observed. Simulation of the absorption spectra was performed by using the time-domain formula of the stochastic model. The pressure dependence of the 0-0 band wavenumber is in agreement with the Bayliss theory at pressure higher than 0.2 GPa. The deviation of the linearity at lower pressure is ascribed to the reorientation of the solvent molecules. Both the redshift and broadening are stronger in CS{sub 2} than that in n-hexane becausemore » of the more sensitive pressure dependence of dispersive interactions in CS{sub 2} solution. The effect of pressure on the transition moment is explained with the aid of a simple model involving the relative dimension, location, and orientation of the solute and solvent molecules. The implication of these results for light-harvesting functions of carotenoids in photosynthesis is also discussed.« less

  10. VizieR Online Data Catalog: Sgr B2 los molecular absorption line spectra (Corby+, 2018)

    NASA Astrophysics Data System (ADS)

    Corby, J. F.; McGuire, B. A.; Herbst, E.; Remijan, A. J.

    2017-11-01

    Spectra covering transitions of c-C3H2, c-H1 SO, CCS, H2CS, HCS+, OH, SiO, 29SiO, H2CO, H2(13C)O, l-C3H, and l-C3H+ with line-of-sight absorption observed in the 1-50 GHz data from the PRebiotic Interstellar MOlecular Survey (PRIMOS) taken with the Robert C. Byrd Green Bank Telescope (GBT). Data were observed between 2001 and 2014, with the majority of the data obtained in 2007 in GBT Key Science project ID GBT07A-051. Spectra have been baseline-subtracted using best fit polynomials as described in the paper, and normalized by the continuum, so that the y-axis represents (T/TC-1). Data are provided in the FITS format; each FITS file contains all lines of a single molecule that are observed to have foreground absorption. Please refer to Table 1 of the paper to obtain molecular transition rest frequencies, energies, GBT beam sizes, and transition quantum numbers. (2 data files).

  11. Kα X-Ray Emission Spectra and K X-Ray Absorption-Edge Structures of Fluorine in 3d Transition-Metal Difluorides

    NASA Astrophysics Data System (ADS)

    Sugiura, Chikara

    1991-08-01

    The fluorine Kα emission spectra in fluorescence from a series of 3d transition-metal difluorides MF2 (M=Mn, Fe, Co, Ni, Cu and Zn) have been measured with a high-resolution two-crystal vacuum spectrometer. It is shown that the observed FWHM of the Kα1,2 emission band is closely related to the difference in the electronegativity between the metal and fluorine atoms. The measured emission spectra are presented along with the UPS or XPS spectra of the valence bands and the fluorine K absorption spectra of the metal difluorides, reported previously. The structures at the fluorine K absorption edges are interpreted in terms of a molecular orbital (MO) model.

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

    USGS Publications Warehouse

    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

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

    NASA Astrophysics Data System (ADS)

    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. In situ phytoplankton absorption, fluorescence emission, and particulate backscattering spectra determined from reflectance

    NASA Technical Reports Server (NTRS)

    Roesler, Collin S.; Pery, Mary Jane

    1995-01-01

    An inverse model was developed to extract the absortion and scattering (elastic and inelastic) properties of oceanic constituents from surface spectral reflectance measurements. In particular, phytoplankton spectral absorption coefficients, solar-stimulated chlorophyll a fluorescence spectra, and particle backscattering spectra were modeled. The model was tested on 35 reflectance spectra obtained from irradiance measurements in optically diverse ocean waters (0.07 to 25.35 mg/cu m range in surface chlorophyll a concentrations). The universality of the model was demonstrated by the accurate estimation of the spectral phytoplankton absorption coefficents over a range of 3 orders of magnitude (rho = 0.94 at 500 nm). Under most oceanic conditions (chlorophyll a less than 3 mg/cu m) the percent difference between measured and modeled phytoplankton absorption coefficents was less than 35%. Spectral variations in measured phytoplankton absorption spectra were well predicted by the inverse model. Modeled volume fluorescence was weakly correlated with measured chl a; fluorescence quantum yield varied from 0.008 to 0.09 as a function of environment and incident irradiance. Modeled particle backscattering coefficients were linearly related to total particle cross section over a twentyfold range in backscattering coefficents (rho = 0.996, n = 12).

  15. Theoretical infrared and electronic absorption spectra of C16H10 isomers, their ions and doubly ions

    NASA Astrophysics Data System (ADS)

    Naganathappa, Mahadevappa; Chaudhari, Ajay

    2012-09-01

    Polycyclic aromatic hydrocarbons (PAHs) or PAH-related molecules are considered to be responsible for the unidentified infrared (UIR) emission features at 3.3, 6.2, 7.7, 8.6 and 11.2 μm. However, the exact identification of PAH or PAH-related molecules is difficult. There have been several investigations on the spectroscopic characterization of PAH molecules. But none of them compared the spectra of isomers of PAHs, which might have help in the identification of the UIR emission features. This work presents the infrared and electronic absorption spectra of isomers of C16H10. The aim of the present work is to compare infrared and electronic absorption spectra of four isomers of C16H10 PAH viz. pyrene, aceanthrylene, acephenanthrylene and fluoranthene, their ions and doubly ions. We also compare the spectra of pyrene in the gas-phase and in H2O ice. We have used the density functional theory with B3LYP exchange and correlation functional and 6-311++g** basis set to study the infrared spectra. The time-dependent density functional theory (TDDFT) has been used to obtain the electronic absorption spectra. Significant difference in the CC stretching, CH in-plane bending and CH out-of-plane bending vibration modes is observed for the isomers of C16H10 whereas there is no large difference in the CH stretching vibration band. A significant change in the vibrational band is observed for pyrene in H2O ice compared to gas-phase pyrene. Though isomers of C16H10 PAH have the same number of carbon and hydrogen atoms, their spectroscopic characteristics are different. This study should help in identifying the isomers of C16H10, their ions and doubly cation in the interstellar medium.

  16. Far-ultraviolet absorption spectra of quasars: How to find missing hot gas and metals

    NASA Technical Reports Server (NTRS)

    Verner, D. A.; Tytler, David; Barthel, P. D.

    1994-01-01

    We show that some high-redshift QSO absorption systems that reveal only the H I Lyman series lines at wavelengths visible from the ground maybe a new class of ultra-high-ionization metal line systems, with metal lines in the far-UV region which is now being explored with satellites. At high temperatures or in intense radiation fields metal systems will not show the usual C IV absorption, and O VI will become the most prominent metal absorber. At still higher ionization, O IV also becomes weak and the strongest metal lines are from Ne VIII, Mg X and Si XII, which have doublets in the rangs 500-800 A. Hence very high ionization metal systems will not show metal lines in existing spectra. Recent X-ray observations show that galaxy halos contain hot gas, so we predict that far-UV spectra of QSOs will also show this gas.

  17. Carbon X-ray absorption in the local ISM: fingerprints in X-ray Novae spectra

    NASA Astrophysics Data System (ADS)

    Gatuzz, Efraín; Ness, J.-U.; Gorczyca, T. W.; Hasoglu, M. F.; Kallman, Timothy R.; García, Javier A.

    2018-06-01

    We present a study of the C K-edge using high-resolution LETGS Chandra spectra of four novae during their super-soft-source (SSS) phase. We identified absorption lines due to C II Kα, C III Kα and C III Kβ resonances. We used these astronomical observations to perform a benchmarking of the atomic data, which involves wavelength shifts of the resonances and photoionization cross-sections. We used improved atomic data to estimate the C II and C III column densities. The absence of physical shifts for the absorption lines, the consistence of the column densities between multiple observations and the high temperature required for the SSS nova atmosphere modeling support our conclusion about an ISM origin of the respective absorption lines. Assuming a collisional ionization equilibrium plasma the maximum temperature derived from the ratio of C II/C III column densities of the absorbers correspond to Tmax < 3.05 × 104 K.

  18. Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic-Inorganic Lead Halide Perovskites.

    PubMed

    Vorwerk, Christian; Hartmann, Claudia; Cocchi, Caterina; Sadoughi, Golnaz; Habisreutinger, Severin N; Félix, Roberto; Wilks, Regan G; Snaith, Henry J; Bär, Marcus; Draxl, Claudia

    2018-04-19

    In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L 3 and the Pb M 5 edges of the methylammonium lead iodide (MAPbI 3 ) hybrid inorganic-organic perovskite and its binary phase PbI 2 . The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI 3 are essentially given by its inorganic component, with negligible influence from the organic groups. The theoretical analysis complementing experimental observations provides the conceptual insights required for a full characterization of this complex material.

  19. Theoretical studies on absorption, emission, and resonance Raman spectra of Coumarin 343 isomers

    NASA Astrophysics Data System (ADS)

    Wu, Wenpeng; Cao, Zexing; Zhao, Yi

    2012-03-01

    The vibrationally resolved spectral method and quantum chemical calculations are employed to reveal the structural and spectral properties of Coumarin 343 (C343), an ideal candidate for organic dye photosensitizers, in vacuum and solution. The results manifest that the ground-state energies are dominantly determined by different placements of hydrogen atom in carboxylic group of C343 conformations. Compared to those in vacuum, the electronic absorption spectra in methanol solvent show a hyperchromic property together with the redshift and blueshift for the neutral C343 isomers and their deprotonated anions, respectively. From the absorption, emission, and resonance Raman spectra, it is found that the maximal absorption and emission come from low-frequency modes whereas the high-frequency modes have high Raman activities. The detailed spectra are further analyzed for the identification of the conformers and understanding the potential charge transfer mechanism in their photovoltaic applications.

  20. Study of the absorption spectra of Fricke Xylenol Orange gel dosimeters

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Gambarini, Grazia; Artuso, Emanuele; Liosi, Giulia Maria

    2015-07-01

    A systematic study of the absorption spectra of Fricke Xylenol Orange gel dosimeters has been performed, in the wavelength range from 300 nm to 700 nm. The spectrum of Xylenol Orange (without ferrous sulphate solution) has been achieved, in order to subtract its contribution from the absorption spectra of the irradiated Fricke Xylenol Orange gel dosimeters. The absorbance due to ferric ions chelated by Xylenol Orange has been studied for various irradiation doses. Two absorbance peaks are visible, mainly at low doses: the first peak increases with the dose more slowly than the second one. This effect can explain themore » apparent threshold dose that was frequently evidenced. (authors)« less

  1. First Principles Optical Absorption Spectra of Organic Molecules Adsorbed on Titania Nanoparticles

    NASA Astrophysics Data System (ADS)

    Baishya, Kopinjol; Ogut, Serdar; Mete, Ersen; Gulseren, Oguz; Ellialtioglu, Sinasi

    2012-02-01

    We present results from first principles computations on passivated rutile TiO2 nanoparticles in both free-standing and dye-sensitized configurations to investigate the size dependence of their optical absorption spectra. The computations are performed using time-dependent density functional theory (TDDFT) as well as GW-Bethe-Salpeter-Equation (GWBSE) methods and compared with each other. We interpret the first principles spectra for free-standing TiO2 nanoparticles within the framework of the classical Mie-Gans theory using the bulk dielectric function of TiO2. We investigate the effects of the titania support on the absorption spectra of a particular set of perylene-diimide (PDI) derived dye molecules, namely brominated PDI (Br2C24H8N2O4) and its glycine and aspartine derivatives.

  2. Collision-Induced Absorption Spectra of Binary Mixtures of Molecular Hydrogen with Molecular Deuterium and Argon and of Pure Hydrogen, D

    NASA Astrophysics Data System (ADS)

    Hsieh, Chang-Tsang William

    In the present research project a systematic study of the collision-induced infrared absorption (CIA) spectra of the binary mixtures of H_2 - D_2 in the region of the double fundamental vibrations of H_2 and D_2, and H_2 - Ar in the fundamental band of H_2, and of pure HD in its fundamental and first overtone regions was undertaken. The experiments were carried out with a 2.0 m high-pressure low-temperature transmission-type absorption cell at 77, 201 and 296 K at total gas densities up to 550 amagat. Infrared prism and grating spectrometers equipped with a microprocessor -controlled stepping motor were used to record the spectra. All the experimental results obtained represent first-time observations in collision-induced absorption. Collision-induced infrared absorption spectra of the double transitions of H_2(v=1>=ts 0) and D_2(v=1>=ts 0) have been observed at 77 and 201 K in the spectral region 7000-8000 cm^{-1} for total gas densities up to 550 amagat with a partial gas density ratio of 1:1 of H_2 and D_2. The observed spectra are interpreted in terms of the transitions, Q_1(J) of H_2+Q_1(J) of D _2, Q_1(J) of H_2+S _1(J) of D_2, S_1(J) of H_2 + Q_1(J) of D_2, and S_1(J) of H_2 + S_1(J) of D_2 for J = 0 and 1 for H _2 and J = 0, 1, and 2 for D_2. Analysis of the experimental absorption profiles was carried out using appropriate lineshape functions. The absorption coefficients, lineshape parameters, etc., are obtained from the analysis. Collision-induced enhancement absorption spectra of the fundamental band of H_2 in H_2 - Ar mixtures were recorded at room temperature for a base density of 72 amagat of H_2 for several partial densities of Ar up to 440 amagat. Hexadecapole-induced U transitions, U_1(1), U_1(2), Q_1(0)+U _0(1), and Q_1(1) + U_0(1) have been identified in the spectral region 5400 -6200 cm^{-1}. A "cage" model has been proposed to account for the double transitions of H_2 - H_2 in the H _2 - Ar enhancement spectra. From the analysis of the

  3. Excitation of photosystem I by 760 nm femtosecond laser pulses: transient absorption spectra and intermediates

    NASA Astrophysics Data System (ADS)

    Cherepanov, Dmitry A.; Shelaev, Ivan V.; Gostev, Fedor E.; Mamedov, Mahir D.; Petrova, Anastasia A.; Aybush, Arseniy V.; Shuvalov, Vladimir A.; Semenov, Alexey Yu; Nadtochenko, Victor A.

    2017-09-01

    Excitation of photosystem I (PS I) by a femtosecond 760 nm pump leads to one- and two-photon absorption. The one-photon excitation produces intermediates with transient absorption spectra similar to the spectra of the primary [{{{P}}700}+{{{A}}0}-{{A}}1] and secondary [{{{P}}700}+{{A}}0{{{A}}1}-] ion-radical pairs in the PS I reaction center. The two-photon absorption generates the upper level excited states of chlorophyll (Chl) and carotenoid molecules in the antenna. These excited states are converted into the long-lived intermediates and can be tentatively attributed to the excited and charge-transfer ion-radical states of Chl molecules and to the excited states of carotenoids in the antenna. The transient spectra of intermediates generated by two-photon excitation differ from the transient one-photon spectra of the primary and secondary ion-radical pairs.

  4. Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density Functional Theory

    DTIC Science & Technology

    2013-08-20

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--13-9479 Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using ...ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density...structure associated with Fe, Mn, and Mg water complexes using time-dependent density functional theory (TD-DFT). Calculation of excited state resonance

  5. A survey of local interstellar hydrogen from OAO-2 observations of Lyman alpha absorption

    NASA Technical Reports Server (NTRS)

    Savage, B. D.; Jenkins, E. B.

    1972-01-01

    The Wisconsin far ultraviolet spectrometer aboard OAO-2 observed the wavelength region near 1216 A for 69 stars of spectral type B2 or earlier. From the strength of the observed interstellar L sub alpha absorption, atomic hydrogen column densities were derived over distances averaging 300 pc away from the sun. The OAO data were compared to synthetic ultraviolet spectra, originally derived from earlier higher resolution rocket observations, which were computer processed to simulate the effects of absorption by different amounts of hydrogen followed by the instrumental blending.

  6. Exciton Absorption Spectra by Linear Response Methods:Application to Conjugated Polymers

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mosquera, Martin A.; Jackson, Nicholas E.; Fauvell, Thomas J.

    The theoretical description of the timeevolution of excitons requires, as an initial step, the calculation of their spectra, which has been inaccessible to most users due to the high computational scaling of conventional algorithms and accuracy issues caused by common density functionals. Previously (J. Chem. Phys. 2016, 144, 204105), we developed a simple method that resolves these issues. Our scheme is based on a two-step calculation in which a linear-response TDDFT calculation is used to generate orbitals perturbed by the excitonic state, and then a second linear-response TDDFT calculation is used to determine the spectrum of excitations relative to themore » excitonic state. Herein, we apply this theory to study near-infrared absorption spectra of excitons in oligomers of the ubiquitous conjugated polymers poly(3-hexylthiophene) (P3HT), poly(2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV), and poly(benzodithiophene-thieno[3,4-b]thiophene) (PTB7). For P3HT and MEH-PPV oligomers, the calculated intense absorption bands converge at the longest wavelengths for 10 monomer units, and show strong consistency with experimental measurements. The calculations confirm that the exciton spectral features in MEH-PPV overlap with those of the bipolaron formation. In addition, our calculations identify the exciton absorption bands in transient absorption spectra measured by our group for oligomers (1, 2, and 3 units) of PTB7. For all of the cases studied, we report the dominant orbital excitations contributing to the optically active excited state-excited state transitions, and suggest a simple rule to identify absorption peaks at the longest wavelengths. We suggest our methodology could be considered for further evelopments in theoretical transient spectroscopy to include nonadiabatic effects, coherences, and to describe the formation of species such as charge-transfer states and polaron pairs.« less

  7. X-Ray Absorption Spectra of Amorphous Ices from GW Quasiparticle Calculation

    NASA Astrophysics Data System (ADS)

    Kong, Lingzhu; Car, Roberto

    2013-03-01

    We use a GW approach[2] to compute the x-ray absorption spectra of model low- and high-density amorphous ice structures(LDA and HDA)[3]. We include the structural effects of quantum zero point motion using colored-noise Langevin molecular dynamics[4]. The calculated spectra differences in the main and post edge region between LDA and HDA agree well with experimental observations. We attribute these differences to the presence of interstitial molecules within the first coordination shell range in HDA. This assignment is further supported by a calculation of the spectrum of ice VIII, a high-pressure structure that maximizes the number of interstitial molecules and, accordingly, shows a much weaker post-edge feature. We further rationalize the spectral similarity between HDA and liquid water, and between LDA and ice Ih in terms of the respective similarities in the H-bond network topology and bond angle distributions. Supported by grants DOE-DE-SC0005180, DOE DE-SC0008626 and NSF-CHE-0956500.

  8. Hierarchy of stochastic Schrödinger equation towards the calculation of absorption and circular dichroism spectra.

    PubMed

    Ke, Yaling; Zhao, Yi

    2017-05-07

    A theoretically solid and numerically exact method is presented for the calculation of absorption and circular dichroism (CD) spectra of molecular aggregates immersed in a harmonic bath constituted as the combination of some prominent quantized vibrational modes and continuous overdamped Brownian oscillators. The feasibility and the validity of newly proposed method are affirmed in the analytical monomer spectra. To go beyond the independent local bath approximation, all the correlations of site energy fluctuations and excitonic coupling fluctuations are included in our strategy, and their influence on the absorption and CD spectra is investigated based on the Frenkel exciton model of homodimer. In the end, a good fit of the absorption and part of CD spectra for the entire B800-B850 ring in the light-harvesting complexes 2 of purple bacteria to the experimental data is given, and the simulation results suggest that the asymmetry in the 800 nm region of CD spectra is actually an indication of B800-B850 inter-ring coupling.

  9. Hierarchy of stochastic Schrödinger equation towards the calculation of absorption and circular dichroism spectra

    NASA Astrophysics Data System (ADS)

    Ke, Yaling; Zhao, Yi

    2017-05-01

    A theoretically solid and numerically exact method is presented for the calculation of absorption and circular dichroism (CD) spectra of molecular aggregates immersed in a harmonic bath constituted as the combination of some prominent quantized vibrational modes and continuous overdamped Brownian oscillators. The feasibility and the validity of newly proposed method are affirmed in the analytical monomer spectra. To go beyond the independent local bath approximation, all the correlations of site energy fluctuations and excitonic coupling fluctuations are included in our strategy, and their influence on the absorption and CD spectra is investigated based on the Frenkel exciton model of homodimer. In the end, a good fit of the absorption and part of CD spectra for the entire B800-B850 ring in the light-harvesting complexes 2 of purple bacteria to the experimental data is given, and the simulation results suggest that the asymmetry in the 800 nm region of CD spectra is actually an indication of B800-B850 inter-ring coupling.

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

    NASA Astrophysics Data System (ADS)

    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.

  11. Sharp Absorption Peaks in THz Spectra Valuable for Crystal Quality Evaluation of Middle Molecular Weight Pharmaceuticals

    NASA Astrophysics Data System (ADS)

    Sasaki, Tetsuo; Sakamoto, Tomoaki; Otsuka, Makoto

    2018-05-01

    Middle molecular weight (MMW) pharmaceuticals (MW 400 4000) are attracting attention for their possible use in new medications. Sharp absorption peaks were observed in MMW pharmaceuticals at low temperatures by measuring with a high-resolution terahertz (THz) spectrometer. As examples, high-resolution THz spectra for amoxicillin trihydrate, atorvastatin calcium trihydrate, probucol, and α,β,γ,δ-tetrakis(1-methylpyridinium-4-yl)porphyrin p-toluenesulfonate (TMPyP) were obtained at 10 K. Typically observed as peaks with full width at half-height (FWHM) values as low as 5.639 GHz at 0.96492 THz in amoxicillin trihydrate and 8.857 GHz at 1.07974 THz for probucol, many sharp peaks of MMW pharmaceuticals could be observed. Such narrow absorption peaks enable evaluation of the crystal quality of MMW pharmaceuticals and afford sensitive detection of impurities.

  12. Photoluminescence and gain/absorption spectra of a driven-dissipative electron-hole-photon condensate

    NASA Astrophysics Data System (ADS)

    Hanai, Ryo; Littlewood, Peter B.; Ohashi, Yoji

    2018-06-01

    We investigate theoretically nonequilibrium effects on photoluminescence and gain/absorption spectra of a driven-dissipative exciton-polariton condensate, by employing the combined Hartree-Fock-Bogoliubov theory with the generalized random phase approximation extended to the Keldysh formalism. Our calculated photoluminescence spectra is in semiquantitative agreement with experiments, where features such as a blue shift of the emission from the condensate, the appearance of the dispersionless feature of a diffusive Goldstone mode, and the suppression of the dispersive profile of the mode are obtained. We show that the nonequilibrium nature of the exciton-polariton condensate strongly suppresses the visibility of the Bogoliubov dispersion in the negative energy branch (ghost branch) in photoluminescence spectra. We also show that the trace of this branch can be captured as a hole burning effect in gain/absorption spectra. Our results indicate that the nonequilibrium nature of the exciton-polariton condensate strongly reduces quantum depletion, while a scattering channel to the ghost branch is still present.

  13. Theoretical calculations on the electron absorption spectra of selected Polycyclic Aromatic Hydrocarbons (PAH) and derivatives

    NASA Technical Reports Server (NTRS)

    Du, Ping

    1993-01-01

    As a theoretical component of the joint effort with the laboratory of Dr. Lou Allamandola to search for potential candidates for interstellar organic carbon compound that are responsible for the visible diffuse interstellar absorption bands (DIB's), quantum mechanical calculations were performed on the electron absorption spectra of selected polycyclic aromatic hydrocarbons (PAH) and derivatives. In the completed project, 15 different species of naphthalene, its hydrogen abstraction and addition derivatives, and corresponding cations and anions were studied. Using semiempirical quantum mechanical method INDO/S, the ground electronic state of each species was evaluated with restricted Hartree-Fock scheme and limited configuration interaction. The lowest energy spin state for each species was used for electron absorption calculations. Results indicate that these calculations are accurate enough to reproduce the spectra of naphthalene cation and anion observed in neon matrix. The spectral pattern of the hydrogen abstraction and addition derivatives predicted based on these results indicate that the electron configuration of the pi orbitals of these species is the dominant determinant. A combined list of 19 absorptions calculated from 4500 A to 10,400 A were compiled and suggested as potential candidates that are relevant for the DIB's absorptions. Continued studies on pyrene and derivatives revealed the ground state symmetries and multiplicities of its neutral, anionic, and cationic species. Spectral calculations show that the cation (B(sub 3g)-2) and the anion (A(sub u)-2) are more likely to have low energy absorptions in the regions between 10 kK and 20 kK, similar to naphthalene. These absorptions, together with those to be determined from the hydrogen abstraction and addition derivatives of pyrene, can be used to provide additional candidates and suggest experimental work in the search for interstellar compounds that are responsible for DIB's.

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

    PubMed

    Grante, Ilze; Actins, Andris; Orola, Liana

    2014-08-14

    An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation. Copyright © 2014 Elsevier B.V. All rights reserved.

  15. Total absorption spectroscopy of fission fragments relevant for reactor antineutrino spectra

    DOE PAGES

    Fallot, M.; Porta, A.; Meur, L. Le; ...

    2017-09-13

    Here, the accurate determination of reactor antineutrino spectra remains a very active research topic for which new methods of study have emerged in recent years. Indeed, following the long-recognized reactor anomaly (measured antineutrino deficit in short baseline reactor experiments when compared with spectral predictions), the three international reactor neutrino experiments Double Chooz, Daya Bay and Reno have recently demonstrated the existence of spectral distortions in their measurements with respect to the same predictions. These spectral predictions were obtained through the conversion of integral beta-energy spectra obtained at the ILL research reactor. Several studies have shown that the underlying nuclear physicsmore » required for the conversion of these spectra into antineutrino spectra is not totally understood. An alternative to such converted spectra is a complementary approach that consists of determining the antineutrino spectrum by means of the measurement and processing of nuclear data. The beta properties of some key fission products suffer from the pandemonium effect which can be circumvented by the use of the Total Absorption Gamma-ray Spectroscopy technique (TAGS). The two main contributors to the Pressurized Water Reactor antineutrino spectrum in the region where the spectral distortion has been observed are 92Rb and 142Cs, which have been measured at the radioactive beam facility of the University of Jyvaskyla in two TAGS experiments. We present the results of the analysis of the TAGS measurements of the β-decay properties of 92Rb along with preliminary results on 142Cs and report on the measurements already performed.« less

  16. Total absorption spectroscopy of fission fragments relevant for reactor antineutrino spectra

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Fallot, M.; Porta, A.; Meur, L. Le

    Here, the accurate determination of reactor antineutrino spectra remains a very active research topic for which new methods of study have emerged in recent years. Indeed, following the long-recognized reactor anomaly (measured antineutrino deficit in short baseline reactor experiments when compared with spectral predictions), the three international reactor neutrino experiments Double Chooz, Daya Bay and Reno have recently demonstrated the existence of spectral distortions in their measurements with respect to the same predictions. These spectral predictions were obtained through the conversion of integral beta-energy spectra obtained at the ILL research reactor. Several studies have shown that the underlying nuclear physicsmore » required for the conversion of these spectra into antineutrino spectra is not totally understood. An alternative to such converted spectra is a complementary approach that consists of determining the antineutrino spectrum by means of the measurement and processing of nuclear data. The beta properties of some key fission products suffer from the pandemonium effect which can be circumvented by the use of the Total Absorption Gamma-ray Spectroscopy technique (TAGS). The two main contributors to the Pressurized Water Reactor antineutrino spectrum in the region where the spectral distortion has been observed are 92Rb and 142Cs, which have been measured at the radioactive beam facility of the University of Jyvaskyla in two TAGS experiments. We present the results of the analysis of the TAGS measurements of the β-decay properties of 92Rb along with preliminary results on 142Cs and report on the measurements already performed.« less

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

    ERIC Educational Resources Information Center

    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…

  18. Observations of Absorption Lines from Highly Ionized Atoms

    NASA Technical Reports Server (NTRS)

    Jenkins, E. B.

    1984-01-01

    In the ultraviolet spectra of hot stars, absorption lines can be seen from highly ionized species in the interstellar medium. Observations of these features which have been very influential in revising the perception of the medium's various physical states, are discussed. The pervasiveness of O 6 absorption lines, coupled with complementary observations of a diffuse background in soft X-rays and EUV radiation, shows that there is an extensive network of low density gas (n approx. fewX 0.001/cucm) existing at coronal temperatures, 5.3 or = log T or = 6.3. Shocks created by supernova explosions or mass loss from early-type stars can propagate freely through space and eventually transfer a large amount of energy to the medium. To create the coronal temperatures, the shocks must have velocities in excess of 150 km/sec; shocks at somewhat lower velocity 9v or = 100 km/sec) can be directly observed in the lines of Si3. Observations of other lines in the ultraviolet, such as Si 4V and C 5, may highlight the widespread presence of energetic uv radiation from very hot, dward stars. More advanced techniques in visible and X-ray astronomical spectroscopy may open up for inspection selected lines from atoms in much higher stages of ionization.

  19. The Copernicus observations - Interstellar or circumstellar material. [UV spectra of early stars

    NASA Technical Reports Server (NTRS)

    Steigman, G.; Strittmatter, P. A.; Williams, R. E.

    1975-01-01

    It is suggested that the sharp absorption lines observed in the ultraviolet spectra of early-type stars by the Copernicus satellite may be entirely accounted for by the circumstellar material in the H II regions and associated transition zones around the observed stars. If this interpretation is correct, the Copernicus results yield little information on the state of any interstellar (as opposed to circumstellar) gas and, in particular, shed little light on the degree of element depletion in interstellar space.

  20. Broad Absorption Lines in Qsos: Observations and Implications for Models.

    NASA Astrophysics Data System (ADS)

    Turnshek, David Alvin

    Spectroscopic observations of fourteen broad absorption line (BAL) QSOs are presented and analyzed. Other observations are summarized. The following major conclusions are reached. Broad absorption lines (BALs) are probably present in 3 to 10 percent of the spectra of moderate to high redshift QSOs. The BALs exhibit a variety of velocity structures, from seemingly smooth, continuous absorption to complexes of individual absorption lines. Outflow velocities up to 40,000 km s(' -1) are observed. The level of ionization is high. The minimum total absorption column densities are 10('20) to 10('22) cm('-2). The emission line properties of BAL QSOs appear to be different from those of non-BAL QSOs. For example, N V emission is generally stronger in BAL QSOs and the emission near C III} (lamda)1909 is generally broader in BAL QSOs. The distribution of multiplicities for isolated absorption troughs suggests that the large -scale spatial distribution of BAL clouds is non-random, possibly described by a disk geometry. The BAL clouds are incapable of accounting for all of the observed broad emission lines, particularly C III} (lamda)1909 and Mg II (lamda)2798. Therefore, if the BAL clouds give rise to observable emission, the generally adopted (optically thick, single component) model for the emission line region must be incorrect. Also, photoionization models, which utilize solar abundances and take the ionizing continuum to be a simple power law, are incapable of explaining the level of ionization in the BAL clouds. By considering the observed percentage of QSOs with BALs and resonance line scattering models, it is found that the absorption covering factor in BAL QSOs is between 3 and 20 percent. This suggests that possibly all, but not less than 15 percent, of the QSOs have BAL clouds associated with them. The amount of observable emission and polarization expected to be produced by the BAL clouds from resonance line scattering and collisional excitation is considered in

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

    NASA Astrophysics Data System (ADS)

    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.

  2. Absorption and emission spectra of Li atoms trapped in rare gas matrices

    NASA Astrophysics Data System (ADS)

    Wright, J. J.; Balling, L. C.

    1980-10-01

    Pulsed-dye-laser excitation has been used to investigate the optical absorption and emission spectra of Li atoms trapped in Ar, Kr, and Xe matrices at 10 °K. Attempts to stabilize Li atoms in a Ne matrix at 2 °K were unsuccessful. Results for all three rare gases were qualitatively the same. White light absorption scans showed a single absorption with three peaks centered near the free-atom 2s→2p transition wavelength. The intensity of fluorescence produced by dye-laser excitation within this absorption band was measured as a function of emission wavelength. Excitation of the longest- and shortest-wavelength absorption peaks produced identical emission profiles, but no distinct fluorescence signal was detected when the laser was tuned to the central absorption peaks, indicating that the apparent absorption triplet is actually the superposition of a singlet and a doublet absorption originating from two different trapping sites. No additional absorption bands were detected.

  3. Applications of principal component analysis to breath air absorption spectra profiles classification

    NASA Astrophysics Data System (ADS)

    Kistenev, Yu. V.; Shapovalov, A. V.; Borisov, A. V.; Vrazhnov, D. A.; Nikolaev, V. V.; Nikiforova, O. Y.

    2015-12-01

    The results of numerical simulation of application principal component analysis to absorption spectra of breath air of patients with pulmonary diseases are presented. Various methods of experimental data preprocessing are analyzed.

  4. A Statistical Study of the Southern Fermi Bubble in UV Absorption Spectra

    NASA Astrophysics Data System (ADS)

    Karim, Md. Tanveer; Fox, Andrew; Jenkins, Edward; Bordoloi, Rongmon; Wakker, Bart; Savage, Blair D.; Lockman, Felix; Crawford, Steve; Bland-Hawthorn, Joss; Jorgenson, Regina A.

    2018-01-01

    The Fermi Bubbles are two giant lobes of plasma situated at the center of the Milky Way, extending 55° above and below the Galactic Midplane. Although the Bubbles have been widely studied in multiple wavelengths, few studies have been done in UV absorption. Here we present a statistical study of the Southern Fermi Bubble using 17 QSO sightlines — 6 inside the Bubble, 11 outside — using UV absorption spectra from the Hubble Space Telescope Cosmic Origins Spectrograph (HST/COS). We searched for high-velocity clouds (HVCs) in 11 metal lines from ions of Aluminium, Carbon and Silicon. We detected HVCs in 83% of the sightlines inside the Bubble and 64% outside the Bubble, showing an enhancement in the covering fraction of HVCs in the Southern Bubble region. We also observed a decrease in vLSR of the HVCs as a function of the galactic latitude, consistent with a scenario where the identified HVCs trace the Galactic nuclear outflow, as sightlines closer to the central engine are expected to show a higher velocity. Combined with previous studies, our analysis indicates that the Southern Fermi Bubble is a dynamic environment giving rise to complex absorption features.

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

    NASA Astrophysics Data System (ADS)

    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.

  6. The origin of absorptive features in the two-dimensional electronic spectra of rhodopsin.

    PubMed

    Farag, Marwa H; Jansen, Thomas L C; Knoester, Jasper

    2018-05-09

    In rhodopsin, the absorption of a photon causes the isomerization of the 11-cis isomer of the retinal chromophore to its all-trans isomer. This isomerization is known to occur through a conical intersection (CI) and the internal conversion through the CI is known to be vibrationally coherent. Recently measured two-dimensional electronic spectra (2DES) showed dramatic absorptive spectral features at early waiting times associated with the transition through the CI. The common two-state two-mode model Hamiltonian was unable to elucidate the origin of these features. To rationalize the source of these features, we employ a three-state three-mode model Hamiltonian where the hydrogen out-of plane (HOOP) mode and a higher-lying electronic state are included. The 2DES of the retinal chromophore in rhodopsin are calculated and compared with the experiment. Our analysis shows that the source of the observed features in the measured 2DES is the excited state absorption to a higher-lying electronic state and not the HOOP mode.

  7. The absorption spectra of the complexes of uranium (VI) with some β-diketones

    USGS Publications Warehouse

    Feinstein, H.I.

    1956-01-01

    The absorption spectra of the complexes of uranium (VI) with four β-dike tones were determined under various conditions of pH, concentration of uranium, and alcohol concentration. Under optimum conditions, the maximum molar absorptivity (31,200) is obtained using 2-furoyltrifluoroacetone. This compares with about 4,000 and 19,000 for the thiocyanate and dibenzoylmethane complexes, respectively.

  8. Dependence of the electronic absorption spectra of aqueous solutions of iodine monochloride on the conditions of dilution and storage time

    NASA Astrophysics Data System (ADS)

    Klyubin, V. V.; Klyubina, K. A.; Makovetskaya, K. N.

    2017-04-01

    The electronic absorption spectra of aqueous solutions of iodine monochloride ICl are studied. The spectra of as-prepared solutions display the absorption band associated with hydrated ICl molecules. An additional band indicating that molecular iodine was formed in the solution emerges in the spectrum as dissolution takes place. Only the band belonging to iodine monochloride remains in the absorption spectra, and no additional bands appear after chloride anions Cl- are added to the solution. The absorption spectrum becomes more complex when ICl is dissolved in an alkaline medium. The band belonging to molecular iodine emerges in the spectra at low alkali concentrations, while being transformed to other shorter-wavelength bands at high alkali concentrations (pH ≥ 12).

  9. Exploration of faint absorption bands in the reflectance spectra of the asteroids by method of optimal smoothing: Vestoids

    NASA Astrophysics Data System (ADS)

    Shestopalov, D. I.; McFadden, L. A.; Golubeva, L. F.

    2007-04-01

    An optimization method of smoothing noisy spectra was developed to investigate faint absorption bands in the visual spectral region of reflectance spectra of asteroids and the compositional information derived from their analysis. The smoothing algorithm is called "optimal" because the algorithm determines the best running box size to separate weak absorption bands from the noise. The method is tested for its sensitivity to identifying false features in the smoothed spectrum, and its correctness of forecasting real absorption bands was tested with artificial spectra simulating asteroid reflectance spectra. After validating the method we optimally smoothed 22 vestoid spectra from SMASS1 [Xu, Sh., Binzel, R.P., Burbine, T.H., Bus, S.J., 1995. Icarus 115, 1-35]. We show that the resulting bands are not telluric features. Interpretation of the absorption bands in the asteroid spectra was based on the spectral properties of both terrestrial and meteorite pyroxenes. The bands located near 480, 505, 530, and 550 nm we assigned to spin-forbidden crystal field bands of ferrous iron, whereas the bands near 570, 600, and 650 nm are attributed to the crystal field bands of trivalent chromium and/or ferric iron in low-calcium pyroxenes on the asteroids' surface. While not measured by microprobe analysis, Fe 3+ site occupancy can be measured with Mössbauer spectroscopy, and is seen in trace amounts in pyroxenes. We believe that trace amounts of Fe 3+ on vestoid surfaces may be due to oxidation from impacts by icy bodies. If that is the case, they should be ubiquitous in the asteroid belt wherever pyroxene absorptions are found. Pyroxene composition of four asteroids of our set is determined from the band position of absorptions at 505 and 1000 nm, implying that there can be orthopyroxenes in all range of ferruginosity on the vestoid surfaces. For the present we cannot unambiguously interpret of the faint absorption bands that are seen in the spectra of 4005 Dyagilev, 4038

  10. Infrared absorption spectra of molecular crystals: Possible evidence for small-polaron formation?

    NASA Astrophysics Data System (ADS)

    Pržulj, Željko; Čevizović, Dalibor; Zeković, Slobodan; Ivić, Zoran

    2008-09-01

    The temperature dependence of the position of the so-called anomalous band peaked at 1650cm in the IR-absorption spectrum of crystalline acetanilide (ACN) is theoretically investigated within the small-polaron theory. Its pronounced shift towards the position of the normal band is predicted with the rise of temperature. Interpretation of the IR-absorption spectra in terms of small-polaron model has been critically assessed on the basis of these results.

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

    NASA Astrophysics Data System (ADS)

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

    2014-10-01

    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.

  12. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

    DTIC Science & Technology

    2016-06-03

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited-State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited-state

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

    NASA Astrophysics Data System (ADS)

    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.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bartnik, A.; Wachulak, P.; Fiedorowicz, H.

    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 EUVmore » 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.« less

  15. Optical absorption spectra of substitutional Co2+ ions in Mgx Cd1-x Se alloys

    NASA Astrophysics Data System (ADS)

    Jin, Moon-Seog; Kim, Chang-Dae; Jang, Kiwan; Park, Sang-An; Kim, Duck-Tae; Kim, Hyung-Gon; Kim, Wha-Tek

    2006-09-01

    Optical absorption spectra of substitutional Co2+ ions in Mgx Cd1-x Se alloys were investigated in the composition region of 0.0 x 0.4 and in the wavelength region of 300 to 2500 nm at 4.8 K and 290 K. We observed several absorption bands in the wavelength regions corresponding to the 4A2(4F) 4T1(4P) transition and the 4A2(4F) 4T1(4F) transition of Co2+ at a tetrahedral Td point symmetry point in the host crystals, as well as unknown absorption bands. The several absorption bands were analyzed in the framework of the crystal-field theory along with the second-order spin-orbit coupling. The unknown absorption bands were assigned as due to phonon-assisted absorption bands. We also investigated the variations of the crystal-field parameter Dq and the Racah parameter B with composition x in the Mgx Cd1-x Se system. The results showed that the crystal-field parameter (Dq ) increases, on the other hand, the Racah parameter (B ) decreases with increasing composition x, which may be connected with an increase in the covalency of the metal-ligand bond with increasing composition x in the Mgx Cd1-x Se system.

  16. Understanding the features in the ultrafast transient absorption spectra of CdSe quantum dots

    NASA Astrophysics Data System (ADS)

    Zhang, Cheng; Do, Thanh Nhut; Ong, Xuanwei; Chan, Yinthai; Tan, Howe-Siang

    2016-12-01

    We describe a model to explain the features of the ultrafast transient absorption (TA) spectra of CdSe core type quantum dots (QDs). The measured TA spectrum consists of contributions by the ground state bleach (GSB), stimulated emission (SE) and excited state absorption (ESA) processes associated with the three lowest energy transition of the QDs. We model the shapes of the GSB, SE and ESA spectral components after fits to the linear absorption. The spectral positions of the ESA components take into account the biexcitonic binding energy. In order to obtain the correct weightage of the GSB, SE and ESA components to the TA spectrum, we enumerate the set of coherence transfer pathways associated with these processes. From our fits of the experimental TA spectra of 65 Å diameter QDs, biexcitonic binding energies for the three lowest energy transitions are obtained.

  17. Detection of ocean glint and ozone absorption using LCROSS Earth observations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Robinson, Tyler D.; Ennico, Kimberly; Meadows, Victoria S.

    The Lunar CRater Observation and Sensing Satellite (LCROSS) observed the distant Earth on three occasions in 2009. These data span a range of phase angles, including a rare crescent phase view. For each epoch, the satellite acquired near-infrared and mid-infrared full-disk images, and partial-disk spectra at 0.26-0.65 μm (λ/Δλ ∼ 500) and 1.17-2.48 μm (λ/Δλ ∼ 50). Spectra show strong absorption features due to water vapor and ozone, which is a biosignature gas. We perform a significant recalibration of the UV-visible spectra and provide the first comparison of high-resolution visible Earth spectra to the NASA Astrobiology Institute's Virtual Planetary Laboratorymore » three-dimensional spectral Earth model. We find good agreement with the observations, reproducing the absolute brightness and dynamic range at all wavelengths for all observation epochs, thus validating the model to within the ∼10% data calibration uncertainty. Data-model comparisons reveal a strong ocean glint signature in the crescent phase data set, which is well matched by our model predictions throughout the observed wavelength range. This provides the first observational test of a technique that could be used to determine exoplanet habitability from disk-integrated observations at visible and near-infrared wavelengths, where the glint signal is strongest. We examine the detection of the ozone 255 nm Hartley and 400-700 nm Chappuis bands. While the Hartley band is the strongest ozone feature in Earth's spectrum, false positives for its detection could exist. Finally, we discuss the implications of these findings for future exoplanet characterization missions.« less

  18. Laboratory absorption spectra of molecules at interstellar cloud temperatures - First measurements on CO at about 97 nm

    NASA Technical Reports Server (NTRS)

    Smith, P. L.; Yoshino, K.; Stark, G.; Ito, K.; Stevens, M. H.

    1991-01-01

    In the 91-100 nm spectral region, where absorption of photons by interstellar CO usually leads to dissociation, laboratory spectra obtained at 295 K show that most CO bands are both overlapped and perturbed. Reliable band oscillator strengths cannot be extracted from such spectra. As a consequence, synthetic extreme-ultraviolet absorption spectra for CO at the low temperatures that prevail in interstellar clouds are uncertain. A supersonic expansion technique has been used to cool CO to 30 K and three bands in the 97-nm region have been studied with high spectral resolution. The measured spectrum at 30 K is in reasonable agreement with some published modeled spectra, but the ratios of integrated cross sections are somewhat different from those determined from low resolution spectra obtained at 295 K, in which the bands are blended.

  19. X-ray absorption spectra: Graphene, h-BN, and their alloy

    NASA Astrophysics Data System (ADS)

    Bhowmick, Somnath; Rusz, Jan; Eriksson, Olle

    2013-04-01

    Using first-principles density functional theory calculations, in conjunction with the Mahan-Nozières-de Dominicis theory, we calculate the x-ray absorption spectra of the alloys of graphene and monolayer hexagonal boron nitride on a Ni (111) substrate. The chemical neighborhood of the constituent atoms (B, C, and N) inside the alloy differs from that of the parent phases. In a systematic way, we capture the change in the K-edge spectral shape, depending on the chemical neighborhood of B, C, and N. Our work also reiterates the importance of the dynamical core-hole screening for a proper description of the x-ray absorption process in sp2-bonded layered materials.

  20. FIRST ULTRAVIOLET REFLECTANCE SPECTRA OF PLUTO AND CHARON BY THE HUBBLE SPACE TELESCOPE COSMIC ORIGINS SPECTROGRAPH: DETECTION OF ABSORPTION FEATURES AND EVIDENCE FOR TEMPORAL CHANGE

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Stern, S. A.; Spencer, J. R.; Shinn, A.

    We have observed the mid-UV spectra of both Pluto and its large satellite, Charon, at two rotational epochs using the Hubble Space Telescope (HST) Cosmic Origins Spectrograph (COS) in 2010. These are the first HST/COS measurements of Pluto and Charon. Here we describe the observations and our reduction of them, and present the albedo spectra, average mid-UV albedos, and albedo slopes we derive from these data. These data reveal evidence for a strong absorption feature in the mid-UV spectrum of Pluto; evidence for temporal change in Pluto's spectrum since the 1990s is reported, and indirect evidence for a near-UV spectralmore » absorption on Charon is also reported.« less

  1. Universal formulation of excitonic linear absorption spectra in all semiconductor microstructures

    NASA Astrophysics Data System (ADS)

    Lefebvre, Pierre; Christol, Philippe; Mathieu, Henry

    1995-01-01

    We present a generalization of the well-known exciton absorption calculations of Elliott [Phys. Rev. 108, 1384 (1957)], in the 3-dimensional case, and of Shinada and Sugano [J. Phys. Soc. Japan 21, 1936 (1966)], for 2-dimensional media: We calculate the optical absorption spectra of bound and unbound exciton states, by using a metric space with a noninteger dimension α (1 < α), obtaining almost exactly the same theoretical lineshapes as those resulting from accurate but costly numerical approaches [Chuang et al. Phys. Rev. B, 43, 1500 (1991); Benner and Haug, Phys. Rev. B 47, 15750 (1993)].

  2. The Intervening Galaxies Hypothesis of the Absorption Spectra of Quasi-Stellar Objects: Some Statistical Studies

    NASA Astrophysics Data System (ADS)

    Duari, Debiprosad; Narlikar, Jayant V.

    This paper examines, in the light of the available data, the hypothesis that the heavy element absorption line systems in the spectra of QSOs originate through en-route absorption by intervening galaxies, halos etc. Several statistical tests are applied in two different ways to compare the predictions of the intervening galaxies hypothesis (IGH) with actual observations. The database is taken from a recent 1991 compilation of absorption line systems by Junkkarinen, Hewitt and Burbidge. Although, prima facie, a considerable gap is found between the predictions of the intervening galaxies hypothesis and the actual observations despite inclusion of any effects of clustering and some likely selection effects, the gap narrows after invoking evolution in the number density of absorbers and allowing for the incompleteness and inhomogeneity of samples examined. On the latter count the gap might be bridgeable by stretching the parameters of the theory. It is concluded that although the intervening galaxies hypothesis is a possible natural explanation to account for the absorption line systems and may in fact do so in several cases, it seems too simplistic to be able to account for all the available data. It is further stressed that the statistical techniques described here will be useful for future studies of complete and homogenous samples with a view to deciding the extent of applicability of the IGH.

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

    PubMed

    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. Copyright © 2014 Elsevier B.V. All rights reserved.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Penfold, T. J.; Ecole polytechnique Federale de Lausanne, Laboratoire de chimie et biochimie computationnelles, ISIC, FSB-BCH, CH-1015 Lausanne; SwissFEL, Paul Scherrer Inst, CH-5232 Villigen

    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 rheniummore » 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.« less

  5. First-Principles Predictions of Near-Edge X-ray Absorption Fine Structure Spectra of Semiconducting Polymers

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Su, Gregory M.; Patel, Shrayesh N.; Pemmaraju, C. D.

    The electronic structure and molecular orientation of semiconducting polymers in thin films determine their ability to transport charge. Methods based on near-edge X-ray absorption fine structure (NEXAFS) spectroscopy can be used to probe both the electronic structure and microstructure of semiconducting polymers in both crystalline and amorphous films. However, it can be challenging to interpret NEXAFS spectra on the basis of experimental data alone, and accurate, predictive calculations are needed to complement experiments. Here, we show that first-principles density functional theory (DFT) can be used to model NEXAFS spectra of semiconducting polymers and to identify the nature of transitions inmore » complicated NEXAFS spectra. Core-level X-ray absorption spectra of a set of semiconducting polymers were calculated using the excited electron and core-hole (XCH) approach based on constrained-occupancy DFT. A comparison of calculations on model oligomers and periodic structures with experimental data revealed the requirements for accurate prediction of NEXAFS spectra of both conjugated homopolymers and donor–acceptor polymers. The NEXAFS spectra predicted by the XCH approach were applied to study molecular orientation in donor–acceptor polymers using experimental spectra and revealed the complexity of using carbon edge spectra in systems with large monomeric units. The XCH approach has sufficient accuracy in predicting experimental NEXAFS spectra of polymers that it should be considered for design and analysis of measurements using soft X-ray techniques, such as resonant soft X-ray scattering and scanning transmission X-ray microscopy.« less

  6. Recording of absorption spectra by a three-beam integral technique with a tunable laser and external cavity

    NASA Astrophysics Data System (ADS)

    Korolenko, P. V.; Nikolaev, I. V.; Ochkin, V. N.; Tskhai, S. N.

    2014-04-01

    An integral method is considered for recording absorption using three laser beams transmitted through and reflected from an external cavity with the absorbing medium (R-ICOS). The method is the elaboration of a known single-beam ICOS method and allows suppression of the influence of radiation phase fluctuations in the resonator on recording weak absorption spectra. First of all, this reduces high-frequency instabilities and gives a possibility to record spectra during short time intervals. In this method, mirrors of the resonator may have moderate reflection coefficients. Capabilities of the method have been demonstrated by the examples of weak absorption spectra of atmospheric methane and natural gas in a spectral range around 1650 nm. With the mirrors having the reflection coefficients of 0.8-0.99, a spectrum can be recorded for 320 μs with the accuracy sufficient for detecting a background concentration of methane in atmosphere. For the acquisition time of 20 s, the absorption coefficients of ~2×10-8 cm-1 can be measured, which corresponds to a 40 times less molecule concentration than the background value.

  7. Transition metal atomic multiplets in the ligand K-edge x-ray absorption spectra and multiple oxidation states in the L2,3 emission of strongly correlated compounds

    NASA Astrophysics Data System (ADS)

    Jiménez-Mier, J.; Olalde-Velasco, P.; Yang, W.-L.; Denlinger, J.

    2014-07-01

    We present results that show that atomic multiplet ligand field calculations are in very good agreement with experimental x-ray absorption spectra at the L2,3 edge of transition metal (TM) di-fluorides (MF2, MCrCu). For chromium more than one TM oxidation state is needed to achieve such an agreement. We also show that signature of the TM atomic multiplet can be found at the pre-edge of the fluorine K-edge x-ray absorption spectra. TM atomic multiplet ligand field calculations with a structureless core hole show good agreement with the observed pre-edges in the experimental fluorine absorption spectra. Preliminary results for the comparison between calculated and experimental resonant x-ray emission spectra for nominal CrF2 with more than one oxidation state indicate the presence of three chromium oxidation states in the bulk.

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

    DTIC Science & Technology

    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

  9. Optical Absorption Spectra of Nuclear Filters Modified by Deposition of Silver Nano- and Microparticles

    NASA Astrophysics Data System (ADS)

    Smolyanskii, A. S.; Kozlova, N. V.; Zheltova, A. V.; Aksyutina, A. S.; Shvedov, A. S.; Lakeev, S. G.

    2015-07-01

    Light scattering and interference patterns are studied in the optical absorption spectra of nuclear filters based on polyethylene terephthalate fi lms modifi ed by dry aerosol deposition of silver nano- and microparticles. Surface plasmon polaritons and localized plasmons formed by the passage of light through porous silver films are found to have an effect on the diffraction and interference modes. The thickness of silver nano- and microparticle coatings on the surface of the nuclear fi lters was determined from the shift in the interference patterns in the optical absorption spectra of the modified nuclear filters relative to the original nuclear filters. A correlation was found between the estimated coating thickness and the average surface roughness of the nuclear filters modified by layers of silver nano- and microparticles.

  10. Simulations of absorption spectra of conjugated oligomers: role of planar conformation and aggregation in condensed phase

    NASA Astrophysics Data System (ADS)

    Yuan, Xiang-Ai; Wen, Jin; Zheng, Dong; Ma, Jing

    2018-04-01

    This Review highlights the structure/property relationship underlying the morphology modulation through various factors towards the exploration of light-absorbing materials for efficient utilisation of solar power. Theoretical study using a combination of molecular dynamics imulations and the time-dependent density functional theory demonstrated that the planarity plays an important role in tuning spectral properties of oligomer aggregates. The aggregation-induced blue-shift in absorption spectra of oligothiophenes and the red-shift for oligofluorenols were rationalised in a unified way from the reduced (and increased) content of planar conformations in molecular aggregates. The planarity versus non-planarity of oligomers can be modulated by introduction of alkyl side chain or steric bulky substituents. The substitution with various groups in the ortho-position of azobenzene leads to the distorted backbone, breaking symmetry, and hence the red-shift in spectra, expanding the application in biological systems with visible light absorption. The donor-acceptor substituent groups in conjugated oligomers can increase the degree of planarity, electron delocalisation and polarisation, and charge separation, giving rise to the red-shift in spectra and enhancement in polarisability and charge mobility for device applications. The solvent dependent and pH-sensitive properties and intramolecular hydrogen bonds also caused the shift of absorption spectra with the appearance of planar conformers.

  11. Near-edge X-ray absorption spectra for metallic Cu and Mn

    NASA Astrophysics Data System (ADS)

    Greaves, G. N.; Durham, P. J.; Diakun, G.; Quinn, P.

    1981-11-01

    The measurement of X-ray absorption fine structure of metals- both in the extended region (EXAFS) as well as in the near edge region (XANES)-has been widely discussed (see refs 1-6 for Cu and refs 7-9 for Mn). The recent availability of intense X-ray fluxes from storage rings has usually been exploited for EXAFS leaving the XANES often with poorer resolution than earlier work performed on conventional sources (for example, compare the near edge structure for copper in ref. 1 with refs 3 or 6). In addition, whilst the theory and analysis of EXAFS is relatively well-established2,10, a theory for the strong scattering regime near to the absorption edge has only recently been developed11. We report here the first high resolution XANES spectra for Cu and Mn which were performed at the SRS storage ring at Daresbury. Although both metals have close-packed structures consisting of atoms of similar size their local atomic structure is different in detail. Significant differences are found in their respective XANES reflecting the senstivity of this region of the X-ray absorption fine structure to the local atomic structure. Spectra for the two metals have been analysed using the new multiple scattering formalism. This is a real space calculation and unlike a conventional band structure approach it does not require structural periodicity but works from the local arrangement of atoms.

  12. First light with Trident: multi-platform synthetic quasar spectra

    NASA Astrophysics Data System (ADS)

    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.

  13. DFT study of electron absorption and emission spectra of pyramidal LnPc(OAc) complexes of some lanthanide ions in the solid state

    NASA Astrophysics Data System (ADS)

    Hanuza, J.; Godlewska, P.; Lisiecki, R.; Ryba-Romanowski, W.; Kadłubański, P.; Lorenc, J.; Łukowiak, A.; Macalik, L.; Gerasymchuk, Yu.; Legendziewicz, J.

    2018-05-01

    The electron absorption and emission spectra were measured for the pyramidal LnPc(OAc) complexes in the solid state and co-doped in silica glass, where Ln = Er, Eu and Ho. The theoretical electron spectra were determined from the quantum chemical DFT calculation using four approximations CAM-B3LYP/LANL2DZ, CAM-B3LYP/CC-PVDZ, B3LYP/LANL2DZ and B3LYP/CC-PVDZ. It was shown that the best agreement between the calculated and experimental structural parameters and spectroscopic data was reached for the CAM-B3LYP/LANL2DZ model. The emission spectra were measured using the excitations both in the ligand and lanthanide absorption ranges. The possibility of energy transfer between the phthalocyanine ligand and excited states of lanthanide ions was discussed. It was shown that the back energy transfer from metal states to phthalocyanine state is responsible for the observed emission of the studied complexes both in the polycrystalline state and silica glass.

  14. Excitation Dynamics in Phycoerythrin 545: Modeling of Steady-State Spectra and Transient Absorption with Modified Redfield Theory

    PubMed Central

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

    2010-01-01

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

  15. Observations of the Ultraviolet Spectra of Carbon White Dwarfs

    NASA Technical Reports Server (NTRS)

    Wagner, G. A.

    1982-01-01

    Strong ultraviolet carbon lines were detected in additional white DC (continuous visual spectra) dwarfs using the IUE. These lines are not seen in the ultraviolet spectrum of the cool DC star Stein 2051 B. The bright DA white dwarf LB 3303 has a strong unidentified absorption near lambda 1400.

  16. Equilibrium Structures and Absorption Spectra for SixOy-nH2O Molecular Clusters using Density Functional Theory

    DTIC Science & Technology

    2017-05-04

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--17-9723 Equilibrium Structures and Absorption Spectra for SixOy-nH2O Molecular...Absorption Spectra for SixOy-nH2O Molecular Clusters using Density Functional Theory L. Huang, S.G. Lambrakos, and L. Massa1 Naval Research Laboratory, Code...and time-dependent density functional theory (TD-DFT). The size of the clusters considered is relatively large compared to those considered in

  17. Polarized electronic absorption spectra of Cr2SiO4 single crystals

    NASA Astrophysics Data System (ADS)

    Furche, A.; Langer, K.

    Polarized electronic absorption spectra, E∥a(∥X), E∥b(∥Y) and E∥c(∥Z), in the energy range 3000-5000 cm-1 were obtained for the orthorhombic thenardite-type phase Cr2SiO4, unique in its Cr2+-allocation suggesting some metal-metal bonding in Cr2+Cr2+ pairs with Cr-Cr distance 2.75 Å along [001]. The spectra were scanned at 273 and 120 K on single crystal platelets ∥(100), containing optical Y and Z, and ∥(010), containing optical X and Z, with thicknesses 12.3 and 15.6 μm, respectively. Microscope-spectrometric techniques with a spatial resolution of 20 μm and 1 nm spectral resolution were used. The orientations were obtained by means of X-ray precession photographs. The xenomorphic, strongly pleochroic crystal fragments (X deeply greenish-blue, Y faint blue almost colourless, Z deeply purple almost opaque) were extracted from polycrystalline Cr2SiO4, synthesized at 35 kbar, above 1440 °C from high purity Cr2O3, Cr (10% excess) and SiO2 in chromium capsules. The Cr2SiO4-phase was identified by X-ray diffraction (XRD). Four strongly polarized bands, at about 13500 (I), 15700 (II), 18700 (III) and 19700 (IV) cm-1, in the absorption spectra of Cr2SiO4 single crystals show properties (temperature behaviour of linear and integral absorption coefficients, polarization behaviour, molar absorptivities) which are compatible with an assignment to localized spin-allowed transitions of Cr2+ in a distorted square planar coordination of point symmetry C2. The crystal field parameter of Cr2+ is estimated to be 10 Dq =10700 cm-1. A relatively intense, sharp band at 18400 cm-1 and three other minor features can, from their small half widths, be assigned to spin-forbidden dd-transitions of Cr2+. The intensity of such bands strongly decreases on decreasing temperature. The large half widths, near 5000 cm-1 of band III are indicative of some Cr-Cr interactions, i.e. δ-δ* transitions of Cr24+, whereas the latter alone would be in conflict with the strong

  18. Simultaneous measurement of displacement current and absorption spectra of Langmuir film

    NASA Astrophysics Data System (ADS)

    Xu, Xiaobin; Kubota, Tohru; Iwamoto, Mitsumasa

    1995-07-01

    A Maxwell-displacement-current measuring system coupled with the system used for the measurement of absorption spectra of monolayers on a water surface has been developed. Using this system, the displacement current and the absorbance across monolayers of squarylium dye at the air/water surface were detected. It was found that the change in J aggregate in the monolayers with monolayer compression was detectable using the system.

  19. Infrared band absorptance correlations and applications to nongray radiation. [mathematical models of absorption spectra for nongray atmospheres in order to study air pollution

    NASA Technical Reports Server (NTRS)

    Tiwari, S. N.; Manian, S. V. S.

    1976-01-01

    Various mathematical models for infrared radiation absorption spectra for atmospheric gases are reviewed, and continuous correlations for the total absorptance of a wide band are presented. Different band absorptance correlations were employed in two physically realistic problems (radiative transfer in gases with internal heat source, and heat transfer in laminar flow of absorbing-emitting gases between parallel plates) to study their influence on final radiative transfer results. This information will be applied to the study of atmospheric pollutants by infrared radiation measurement.

  20. Optical absorption and scattering spectra of pathological stomach tissues

    NASA Astrophysics Data System (ADS)

    Giraev, K. M.; Ashurbekov, N. A.; Lakhina, M. A.

    2011-03-01

    Diffuse reflection spectra of biotissues in vivo and transmission and reflection coefficients for biotissues in vitro are measured over 300-800 nm. These data are used to determine the spectral absorption and scattering indices and the scattering anisotropy factor for stomach mucous membranes under normal and various pathological conditions (chronic atrophic and ulcerous defects, malignant neoplasms). The most importan tphysiological (hemodynamic and oxygenation levels) and structural-morphological (scatterer size and density) parameters are also determined. The results of a morphofunctional study correlate well with the optical properties and are consistent with data from a histomorphological analysis of the corresponding tissues.

  1. Vibronic spectra of Cu(2+) in ZnTe

    NASA Technical Reports Server (NTRS)

    Volz, M. P.; Su, C.-H.; Lehoczky, S. L.; Szofran, F. R.

    1992-01-01

    Infrared-absorption spectra of substitutional Cu(2+) ions in ZnTe have been measured at 4.6 K. Several distinct absorption peaks are observed between 800 and 2000/cm. Absorption peaks at 1002 and 1069/cm are identified as zero-phonon lines arising from 2T2-2E transitions. Between 1069 and 2000/cm, several sets of sharp absorption lines are seen to recur regularly at an interval of 210/cm, corresponding to the LO phonon energy. Within each set distinct vibronic sidebands that cannot be identified with critical-point energies of TA, LA, TO or LO phonon modes are observed. A dynamic Jahn-Teller effect, involving coupling between a single-phonon mode and the electronic states of the 2E level, is proposed to account for the observed spectra.

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

    PubMed

    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. Copyright © 2015 John Wiley & Sons, Ltd.

  3. Numerical indicators of absorption spectra of green leaf extract obtained from plants of different life forms.

    PubMed

    Koldaev, Vladimir M; Manyakhin, Artem Yu

    2018-06-05

    The study was carried out using 58 species of terrestrial plants of different life forms at the start of their fruiting stage. Photoreceptive systems of the leaves were assessed by means of unconventional numerical indicators of absorption spectra, relative photoabsorption coefficient, photosynthetic pigments' integral absorption intensity and relative absorption intensity coefficient. As the study showed, the leaves of all trees and light-demanding grasses favoring open spaces, which were subjected to the study were featured by the lowest values of numerical indicators of absorption spectra (NIAS). Shade-demanding grasses, which grow beneath the canopy, by contrast, were featured by the highest NIAS values. These values of the shrub leaves were in between those of light-demanding plants and shade-demanding ones. The results obtained are consistent with modern visions concerning the biochemistry and the physiology of plants' photoreceptive system. It is appropriate to apply the NIAS, which were used in this study and reflect a leaf's photoreceptive properties, as spectrophotometric criteria for monitoring and environmental management of natural plant resources and agricultural plants. Copyright © 2018 Elsevier B.V. All rights reserved.

  4. Observations of absorption lines from highly ionized atoms. [of interstellar medium

    NASA Technical Reports Server (NTRS)

    Jenkins, Edward B.

    1987-01-01

    In the ultraviolet spectra of hot stars, absorption lines can be seen from highly ionized species in the interstellar medium. Observations of these features which have been very influential in revising the perception of the medium's various physical states, are discussed. The pervasiveness of O 6 absorption lines, coupled with complementary observations of a diffuse background in soft X-rays and EUV radiation, shows that there is an extensive network of low density gas (n approx. few x 0.001/cu cm) existing at coronal temperatures log T = 5.3 or 6.3. Shocks created by supernova explosions or mass loss from early-type stars can propagate freely through space and eventually transfer a large amount of energy to the medium. To create the coronal temperatures, the shocks must have velocities in excess of 150 km/sec; shocks at somewhat lower velocity (v = 100 km/sec) can be directly observed in the lines of Si3. Observations of other lines in the ultraviolet, such as Si 4V and C 5, may highlight the widespread presence of energetic UV radiation from very hot, dwarf stars. More advanced techniques in visible and X-ray astronomical spectroscopy may open up for inspection selected lines from atoms in much higher stages of ionization.

  5. AKARI observations of brown dwarfs. IV. Effect of elemental abundances on near-infrared spectra between 1.0 and 5.0 μm

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sorahana, S.; Yamamura, I.

    2014-09-20

    The detection of the CO{sub 2} absorption band at 4.2 μm in brown dwarf spectra by AKARI has made it possible to discuss CO{sub 2} molecular abundance in brown dwarf atmospheres. In our previous studies, we found an excess in the 4.2 μm CO{sub 2} absorption band of three brown dwarf spectra, and suggested that these deviations were caused by high C and O elemental abundances in their atmospheres. To validate this hypothesis, we have constructed a set of models of brown dwarf atmospheres with various elemental abundance patterns, and we investigate the variations of the molecular composition and themore » thermal structure, and how they affect the near-infrared spectra between 1.0 and 5.0 μm. The 4.2 μm CO{sub 2} absorption band in some late-L and T dwarfs taken by AKARI is stronger or weaker than predicted by corresponding models with solar abundance. By comparing the CO{sub 2} band in the model spectra to the observed near-infrared spectra, we confirm possible elemental abundance variations among brown dwarfs. We find that the band strength is especially sensitive to O abundance, but C is also needed to reproduce the entire near-infrared spectra. This result indicates that both the C and O abundances should increase and decrease simultaneously for brown dwarfs. We find that a weaker CO{sub 2} absorption band in a spectrum can also be explained by a model with lower 'C and O' abundances.« less

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

    NASA Astrophysics Data System (ADS)

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

    2013-12-01

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

  7. Optical Absorption Spectra of Hydrogenated Microcrystalline Silicon Films by Resonant Photothermal Bending Spectroscopy

    NASA Astrophysics Data System (ADS)

    Kunii, Toshie; Yoshida, Norimitsu; Hori, Yasuro; Nonomura, Shuichi

    2006-05-01

    A resonant photothermal bending spectroscopy (PBS) is demonstrated for the measurement of absorption coefficient spectra in hydrogenated microcrystalline silicon (μc-Si:H) and hydrogenated microcrystalline cubic silicon carbide (μc-3C-SiC:H) films. The resonant vibration technique utilized in PBS establishes the sensitivity as α d˜ 5× 10-5 in a vacuum measurement. Appling resonant PBS to μc-Si:H films, a new extra absorption coefficient αex spectrum is observed from 0.6 to 1.2 eV. The αex spectrum has a peak at ˜1.0 eV, and the localized states inducing the αex are located ˜0.35 eV below the conduction band edge of μc-Si:H. A possible explanation for the observed localized state is that an oxidation produces weak bonds at the grain boundaries and/or amorphous silicon tissues. In μc-3C-SiC:H film, an optical band-gap energy of ˜2.2 eV was demonstrated assuming an indirect optical transition. The temperature coefficient of the optical band-gap energy was ˜2.3× 10-4 eV K-1. The αex spectrum of μc-3C-SiC:H film is plateau-shaped and its magnitude is in accord with an increase in grain size.

  8. DFT study of the effect of substituents on the absorption and emission spectra of Indigo

    PubMed Central

    2012-01-01

    Background Theoretical analyses of the indigo dye molecule and its derivatives with Chlorine (Cl), Sulfur (S), Selenium (Se) and Bromine (Br) substituents, as well as an analysis of the Hemi-Indigo molecule, were performed using the Gaussian 03 software package. Results Calculations were performed based on the framework of density functional theory (DFT) with the Becke 3- parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-31 G(d,p) basis set was employed. The configuration interaction singles (CIS) method with the same basis set was employed for the analysis of excited states and for the acquisition of the emission spectra. Conclusions The presented absorption and emission spectra were affected by the substitution position. When a hydrogen atom of the molecule was substituted by Cl or Br, practically no change in the absorbed and emitted energies relative to those of the indigo molecule were observed; however, when N was substituted by S or Se, the absorbed and emitted energies increased. PMID:22809100

  9. Luminescence and Absorption Spectra of C sub 60 Films

    DTIC Science & Technology

    1991-02-01

    J. McKeirnan, J.L Zink, R. Stanley Williams, W.M. Tong, D.A.A. Ohlberg and R.L. Whetten Submitted t DTIC Physical Review Letters ELECT E SFEB 2? 7,19...range at 20K. A 1400 cm"& progression in the a soccerball inflation mode is observed. The low-temperature absorption spectrum exhibits similar fine...ag soccerball inflation mode is observed. The low temperature absorption spectrum exhibits similar fine structure. The characterization of vibronic

  10. Absorption spectra analysis of hydrated uranium(III) complex chlorides

    NASA Astrophysics Data System (ADS)

    Karbowiak, M.; Gajek, Z.; Drożdżyński, J.

    2000-11-01

    Absorption spectra of powdered samples of hydrated uranium(III) complex chlorides of the formulas NH 4UCl 4 · 4H 2O and CsUCl 4 · 3H 2O have been recorded at 4.2 K in the 4000-26 000 cm -1 range. The analysis of the spectra enabled the determination of crystal-field parameters and assignment of 83 and 77 crystal-field levels for the tetrahydrate and trihydrate, respectively. The energies of the levels were computed by applying a simplified angular overlap model as well as a semiempirical Hamiltonian representing the combined atomic and crystal-field interactions. Ab initio calculations have enabled the application of a simplified parameterization and the determination of the starting values of the AOM parameters. The received results have proved that the AOM approach can quite well predict both the structure of the ground multiplet and the positions of the crystal-field levels in the 17 000-25 000 cm -1 range, usually obscured by strong f-d bands.

  11. Mid and Near-IR Absorption Spectra of PAH Neutrals and Ions in H20 Ice to Facilitate their Astronomical Detection

    NASA Technical Reports Server (NTRS)

    Bernstein, Max P.; Sandford, Scott A.; Allamandola, Louis J.

    2004-01-01

    Polycyclic aromatic hydrocarbons (PAHs) are believed to be the most abundant and widespread class of organic compounds in the universe, having been observed in emission towards energetic regions and absorption towards colder ones.We will present IR spectra of PAHs and their cations in H20 ice measured in the laboratory in the hopes that this will facilitate the detection of these features in the interstellar medium.

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

    PubMed

    Jensen, Peter Snoer; Bak, Jimmy; Andersson-Engels, Stefan

    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 degrees C in steps of 2 degrees C. Measurements were carried out with an FT-IR spectrometer and a variable pathlength transmission cell controlled within 0.02 degree C. Pathlengths of 50 microns and 0.4 mm were used in the mid- and near-infrared spectral region, respectively. Difference spectra were used to determine the effect of temperature on the water spectra quantitatively. These spectra were obtained by subtracting the 37 degrees C water spectrum from the spectra measured at other temperatures. The difference spectra reveal that the effect of temperature is highest in the vicinity of the strong absorption bands, with a number of isosbestic points with no temperature dependence and relatively flat plateaus in between. 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.

  13. DFT study of electron absorption and emission spectra of pyramidal LnPc(OAc) complexes of some lanthanide ions in the solid state.

    PubMed

    Hanuza, J; Godlewska, P; Lisiecki, R; Ryba-Romanowski, W; Kadłubański, P; Lorenc, J; Łukowiak, A; Macalik, L; Gerasymchuk, Yu; Legendziewicz, J

    2018-05-05

    The electron absorption and emission spectra were measured for the pyramidal LnPc(OAc) complexes in the solid state and co-doped in silica glass, where Ln=Er, Eu and Ho. The theoretical electron spectra were determined from the quantum chemical DFT calculation using four approximations CAM-B3LYP/LANL2DZ, CAM-B3LYP/CC-PVDZ, B3LYP/LANL2DZ and B3LYP/CC-PVDZ. It was shown that the best agreement between the calculated and experimental structural parameters and spectroscopic data was reached for the CAM-B3LYP/LANL2DZ model. The emission spectra were measured using the excitations both in the ligand and lanthanide absorption ranges. The possibility of energy transfer between the phthalocyanine ligand and excited states of lanthanide ions was discussed. It was shown that the back energy transfer from metal states to phthalocyanine state is responsible for the observed emission of the studied complexes both in the polycrystalline state and silica glass. Copyright © 2018. Published by Elsevier B.V.

  14. Quantitative comparison of the absorption spectra of the gas mixtures in analogy to the criterion of Pearson

    NASA Astrophysics Data System (ADS)

    Kistenev, Yu. V.; Kuzmin, D. A.; Sandykova, E. A.; Shapovalov, A. V.

    2015-11-01

    An approach to the reduction of the space of the absorption spectra, based on the original criterion for profile analysis of the spectra, was proposed. This criterion dates back to the known statistics chi-square test of Pearson. Introduced criterion allows to quantify the differences of spectral curves.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sargent, B. A.; Forrest, W.; Watson, Dan M.

    We present spectra of 13 T Tauri stars in the Taurus-Auriga star-forming region showing emission in Spitzer Space Telescope Infrared Spectrograph 5-7.5 μm spectra from water vapor and absorption from other gases in these stars' protoplanetary disks. Seven stars' spectra show an emission feature at 6.6 μm due to the ν{sub 2} = 1-0 bending mode of water vapor, with the shape of the spectrum suggesting water vapor temperatures >500 K, though some of these spectra also show indications of an absorption band, likely from another molecule. This water vapor emission contrasts with the absorption from warm water vapor seenmore » in the spectrum of the FU Orionis star V1057 Cyg. The other 6 of the 13 stars have spectra showing a strong absorption band, peaking in strength at 5.6-5.7 μm, which for some is consistent with gaseous formaldehyde (H{sub 2}CO) and for others is consistent with gaseous formic acid (HCOOH). There are indications that some of these six stars may also have weak water vapor emission. Modeling of these stars' spectra suggests these gases are present in the inner few AU of their host disks, consistent with recent studies of infrared spectra showing gas in protoplanetary disks.« less

  16. Ultraviolet absorption spectra of shock-heated carbon dioxide and water between 900 and 3050 K

    NASA Astrophysics Data System (ADS)

    Schulz, C.; Koch, J. D.; Davidson, D. F.; Jeffries, J. B.; Hanson, R. K.

    2002-03-01

    Spectrally resolved UV absorption cross-sections between 190 and 320 nm were measured in shock-heated CO 2 between 880 and 3050 K and H 2O between 1230 and 2860 K. Absorption spectra were acquired with 10 μs time resolution using a unique kinetic spectrograph, thereby enabling comparisons with time-dependent chemical kinetic modeling of post-shock thermal decomposition and chemical reactions. Although room temperature CO 2 is transparent (σ<10 -22 cm2) at wavelengths longer than 200 nm, hot CO 2 has significant absorption (σ>10 -20 cm2) extending to wavelengths longer than 300 nm. The temperature dependence of CO 2 absorption strongly suggests sharply increased transition probabilities from excited vibrational levels.

  17. On the nature of absorption features toward nearby stars

    NASA Astrophysics Data System (ADS)

    Kohl, S.; Czesla, S.; Schmitt, J. H. M. M.

    2016-06-01

    Context. Diffuse interstellar absorption bands (DIBs) of largely unknown chemical origin are regularly observed primarily in distant early-type stars. More recently, detections in nearby late-type stars have also been claimed. These stars' spectra are dominated by stellar absorption lines. Specifically, strong interstellar atomic and DIB absorption has been reported in τ Boo. Aims: We test these claims by studying the strength of interstellar absorption in high-resolution TIGRE spectra of the nearby stars τ Boo, HD 33608, and α CrB. Methods: We focus our analysis on a strong DIB located at 5780.61 Å and on the absorption of interstellar Na. First, we carry out a differential analysis by comparing the spectra of the highly similar F-stars, τ Boo and HD 33608, whose light, however, samples different lines of sight. To obtain absolute values for the DIB absorption, we compare the observed spectra of τ Boo, HD 33608, and α CrB to PHOENIX models and carry out basic spectral modeling based on Voigt line profiles. Results: The intercomparison between τ Boo and HD 33608 reveals that the difference in the line depth is 6.85 ± 1.48 mÅ at the DIB location which is, however, unlikely to be caused by DIB absorption. The comparison between PHOENIX models and observed spectra yields an upper limit of 34.0 ± 0.3 mÅ for any additional interstellar absorption in τ Boo; similar results are obtained for HD 33608 and α CrB. For all objects we derive unrealistically large values for the radial velocity of any presumed interstellar clouds. In τ Boo we find Na D absorption with an equivalent width of 0.65 ± 0.07 mÅ and 2.3 ± 0.1 mÅ in the D2 and D1 lines. For the other Na, absorption of the same magnitude could only be detected in the D2 line. Our comparisons between model and data show that the interstellar absorption toward τ Boo is not abnormally high. Conclusions: We find no significant DIB absorption in any of our target stars. Any differences between modeled and

  18. Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework

    NASA Astrophysics Data System (ADS)

    Cunningham, Brian; Grüning, Myrta; Azarhoosh, Pooya; Pashov, Dimitar; van Schilfgaarde, Mark

    2018-03-01

    We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B 76, 165106 (2007), 10.1103/PhysRevB.76.165106] for the electronic structure with the solution of the ladder approximation to the Bethe-Salpeter equation for the macroscopic dielectric function. The solution of the Bethe-Salpeter equation has been implemented within an all-electron framework, using a linear muffin-tin orbital basis set, with the contribution from the nonlocal self-energy to the transition dipole moments (in the optical limit) evaluated explicitly. This approach addresses those systems whose electronic structure is poorly described within the standard perturbative GW approaches with density-functional theory calculations as a starting point. The merits of this approach have been exemplified by calculating optical absorption spectra of a strongly correlated transition metal oxide, NiO, and a narrow gap semiconductor, Ge. In both cases, the calculated spectrum is in good agreement with the experiment. It is also shown that for systems whose electronic structure is well-described within the standard perturbative GW , such as Si, LiF, and h -BN , the performance of the present approach is in general comparable to the standard GW plus Bethe-Salpeter equation. It is argued that both vertex corrections to the electronic screening and the electron-phonon interaction are responsible for the observed systematic overestimation of the fundamental band gap and spectrum onset.

  19. Dynamical effects in x-ray absorption spectra of graphene and monolayered h -BN on Ni(111)

    NASA Astrophysics Data System (ADS)

    Rusz, J.; Preobrajenski, A. B.; Ng, May Ling; Vinogradov, N. A.; Mårtensson, N.; Wessely, O.; Sanyal, B.; Eriksson, O.

    2010-02-01

    We present first-principles calculations of x-ray absorption spectra of graphene and hexagonal BN monolayer on the Ni(111) substrate. Including dynamical core-hole screening effects according to the theory of Mahan-Nozières-de Dominics (MND) results in an overall good agreement with previously published experimental data and our new observations. This approach provides a unified first-principles description of the electronic structure and core excitations in the sp2 -bonded materials on metal surfaces and a better insight into the dynamics of screening effects. We demonstrate in particular that the observed spectral features of graphene and hexagonal BN can be well reproduced with the MND theory, and that they are determined by a delicate balance between initial and final-state effects.

  20. TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acid.

    PubMed

    Cheng, Xueli

    2016-11-01

    The absorption and emission spectra of dichlorvos and the dichlorvos-MAA complex in methanol, water, and chloroform in the molecularly imprinted recognition were investigated systematically. The M06-2X results revealed that: 1) the hydroxyl groups in polar solvents such as methanol and water may markedly influence the weak interactions, and then alter the adsorption and emission spectra; 2) the electronic excitation in absorption spectra of dichlorvos is dominated by the configuration HOMO → LUMO, but in the most stable dichlorvos-MAA it becomes the ππ* excitation of HOMO → LUMO + 1; 3) Mulliken charges reveal that dichlorvos almost dissociates to Cl - and a cation in its S 1 excitation state; 4) the phosphorescence spectra of dichlorvos-MAA are relatively weak. Graphical Abstract The absorption and emission spectra of dichlorvos and the dichlorvos-MAA complex in the molecularly imprinted recognition of dichlorvos were investigated systematically in methanol, water, and chloroform as solvents.

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

    PubMed

    Moix, Jeremy M; Ma, Jian; Cao, Jianshu

    2015-03-07

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

  2. Ultrafast X-Ray Absorption Spectroscopy of Isochorically Heated Warm Dense Matter

    NASA Astrophysics Data System (ADS)

    Engelhorn, Kyle Craig

    This dissertation will present a series of new tools, together with new techniques, focused on the understanding of warm and dense matter. We report on the development of a high time resolution and high detection efficiency x-ray camera. The camera is integrated with a short pulse laser and an x-ray beamline at the Advanced Light Source synchrotron. This provides an instrument for single shot, broadband x-ray absorption spectroscopy of warm and dense matter with 2 picosecond time resolution. Warm and dense matter is created by isochorically heating samples of known density with an ultrafast optical laser pulse, and X-ray absorption spectroscopy probes the unoccupied electronic density of states before the onset of hydrodynamic expansion and electron-ion equilibrium is reached. Measured spectra from a variety of materials are compared with first principle molecular dynamics and density functional theory calculations. In heated silicon dioxide spectra, two novel pre-edge features are observed, a peak below the band gap and absorption within the band gap, while a reduction was observed in the features above the edge. From consideration of the calculated spectra, the peak below the gap is attributed to valence electrons that have been promoted to the conduction band, the absorption within the gap is attributed to broken Si-O bonds, and the reduction above the edge is attributed to an elevated ionic temperature. In heated copper spectra, a time-dependent shift and broadening of the absorption edge are observed, consistent with and elevated electron temperature. The temporal evolution of the electronic temperature is accurately determined by fitting the measured spectra with calculated spectra. The electron-ion equilibration is studied with a two-temperature model. In heated nickel spectra, a shift of the absorption edge is observed. This shift is found to be inconsistent with calculated spectra and independent of incident laser fluence. A shift of the chemical potential

  3. Substitution effects on the absorption spectra of nitrophenolate isomers.

    PubMed

    Wanko, Marius; Houmøller, Jørgen; Støchkel, Kristian; Suhr Kirketerp, Maj-Britt; Petersen, Michael Åxman; Nielsen, Mogens Brøndsted; Nielsen, Steen Brøndsted; Rubio, Angel

    2012-10-05

    Charge-transfer excitations highly depend on the electronic coupling between the donor and acceptor groups. Nitrophenolates are simple examples of charge-transfer systems where the degree of coupling differs between ortho, meta and para isomers. Here we report the absorption spectra of the isolated anions in vacuo to avoid the complications of solvent effects. Gas-phase action spectroscopy was done with two different setups, an electrostatic ion storage ring and an accelerator mass spectrometer. The results are interpreted on the basis of CC2 quantum chemical calculations. We identified absorption maxima at 393, 532, and 399 nm for the para, meta, and ortho isomer, respectively, with the charge-transfer transition into the lowest excited singlet state. In the meta isomer, this π-π* transition is strongly redshifted and its oscillator strength reduced, which is related to the pronounced charge-transfer character, as a consequence of the topology of the conjugated π-system. Each isomer's different charge distribution in the ground state leads to a very different solvent shift, which in acetonitrile is bathochromic for the para and ortho, but hypsochromic for the meta isomer.

  4. Review of the absorption spectra of solid O2 and N2 as they relate to contamination of a cooled infrared telescope

    NASA Technical Reports Server (NTRS)

    Smith, S. M.

    1977-01-01

    During contamination studies for the liquid helium cooled shuttle infrared telescope facility, a literature search was conducted to determine the absorption spectra of the solid state of homonuclear molecules of O2 and N2, and ascertain what laboratory measurements of the solid have been made in the infrared. With the inclusion of one unpublished spectrum, the absorption spectrum of the solid oxygen molecule has been thoroughly studied from visible to millimeter wavelengths. Only two lines appear in the solid that do not also appear in the gas or liquid. A similar result is implied for the solid nitrogen molecule because it also is homonuclear. The observed infrared absorption lines result from lattice modes of the alpha phase of the solid, and disappear at the warmer temperatures of the beta, gamma, and liquid phases. They are not observed from polycrystalline forms of O2, while strong scattering is. Scattering, rather than absorption, is considered to be the principal natural contamination problem for cooled infrared telescopes in low earth orbit.

  5. First principles absorption spectra of Cu{sub n} (n = 2 - 20) clusters.

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Baishya, K.; Idrobo, J. C.; Ogut, S.

    2011-06-17

    Optical absorption spectra for the computed ground state structures of copper clusters (Cu{sub n}, n = 2-20) are investigated from first principles using time-dependent density functional theory in the adiabatic local density approximation (TDLDA). The results are compared with available experimental data, existing calculations, and with results from our previous computations on silver and gold clusters. The main effects of d electrons on the absorption spectra, quenching the oscillator strengths, and getting directly involved in low-energy excitations increase in going from Ag{sub n} to Au{sub n} to Cu{sub n} due to the increase in the hybridization of the occupied, yetmore » shallow, d orbitals and the partially occupied s orbitals. We predict that while Cu nanoparticles of spherical or moderately ellipsoidal shape do not exhibit Mie (surface plasmon) resonances, unlike the case for Ag and Au, extremely prolate or oblate Cu nanoparticles with eccentricities near unity should give rise to Mie resonances in the lower end of the visible range and in the infrared. This tunable resonance predicted by the classical Mie-Gans theory is reproduced with remarkable accuracy by our TDLDA computations on hypothetical Cu clusters in the form of zigzag chains with as few as 6 to 20 atoms.« less

  6. Signatures of a conical intersection in photofragment distributions and absorption spectra: Photodissociation in the Hartley band of ozone

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Picconi, David; Grebenshchikov, Sergy Yu., E-mail: Sergy.Grebenshchikov@ch.tum.de

    Photodissociation of ozone in the near UV is studied quantum mechanically in two excited electronic states coupled at a conical intersection located outside the Franck-Condon zone. The calculations, performed using recent ab initio PESs, provide an accurate description of the photodissociation dynamics across the Hartley/Huggins absorption bands. The observed photofragment distributions are reproduced in the two electronic dissociation channels. The room temperature absorption spectrum, constructed as a Boltzmann average of many absorption spectra of rotationally excited parent ozone, agrees with experiment in terms of widths and intensities of diffuse structures. The exit channel conical intersection contributes to the coherent broadeningmore » of the absorption spectrum and directly affects the product vibrational and translational distributions. The photon energy dependences of these distributions are strikingly different for fragments created along the adiabatic and the diabatic paths through the intersection. They can be used to reverse engineer the most probable geometry of the non-adiabatic transition. The angular distributions, quantified in terms of the anisotropy parameter β, are substantially different in the two channels due to a strong anticorrelation between β and the rotational angular momentum of the fragment O{sub 2}.« less

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

    PubMed

    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.

  8. Fluorescence, Absorption, and Excitation Spectra of Polycyclic Aromatic Hydrocarbons as a Tool for Quantitative Analysis

    ERIC Educational Resources Information Center

    Rivera-Figueroa, A. M.; Ramazan, K. A.; Finlayson-Pitts, B. J.

    2004-01-01

    A quantitative and qualitative study of the interplay between absorption, fluorescence, and excitation spectra of pollutants called polycyclic aromatic hydrocarbons (PAHs) is conducted. The study of five PAH displays the correlation of the above-mentioned properties along with the associated molecular changes.

  9. Analysis of atmospheric trace constituents from high resolution infrared balloon-borne and ground-based solar absorption spectra

    NASA Technical Reports Server (NTRS)

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

    1991-01-01

    Results of ongoing studies of high-resolution solar absorption spectra aimed at the identification and quantification of trace constituents of importance in the chemistry of the stratosphere and upper troposphere are presented. An analysis of balloon-borne and ground-based spectra obtained at 0.0025/cm covering the 700-2200/cm interval is presented. The 0.0025/cm spectra, along with corresponding laboratory spectra, improves the spectral line parameters, and thus the accuracy of quantifying trace constituents. Results for COF2, F22, SF6, and other species are presented. The retrieval methods used for total column density and altitude distribution for both ground-based and balloon-borne spectra are also discussed.

  10. Implications of New Methane Absorption Coefficients on Uranus Vertical Structure Derived from Near-IR Spectra

    NASA Astrophysics Data System (ADS)

    Fry, Patrick M.; Sromovsky, L. A.

    2009-09-01

    Using new methane absorption coefficients from Karkoschka and Tomasko (2009, submitted to Icarus, "Methane Absorption Coefficients for the Jovian Planets from Laboratory, Huygens, and HST Data"), we fit Uranus near-IR spectra previously analyzed in Sromovsky et al. (2006, Icarus 182, 577-593, Fink and Larson, 1979 J- and H-band), Sromovsky and Fry (2008, Icarus 193, 252-266, 2006 NIRC2 J- and H-band, 2006 SpeX) using Irwin et al. (2006, Icarus 181, 309-319) methane absorption coefficients. Because the new absorption coefficients usually result in higher opacities at the low temperatures seen in Uranus' upper troposphere, our previously derived cloud altitudes are expected to generally rise to higher altitudes. For example, using Lindal et al. (1987, JGR 92, 14987-15001) model D temperature and methane abundance profiles, we are better able to fit the J-band 43-deg. south bright band with the new coefficients (chi-square=205, vs. 315 for Irwin), with the pressure of the upper tropospheric cloud decreasing to 1.6 bars (from 2.4 bars using Irwin coefficients). Improvements in fitting H-band spectra from the same latitude are not as readily obtained. Derived upper tropospheric cloud pressures are very similar using the two absorption datasets (1.6-1.7 bars), but the character of the fits differs. New Karkoschka and Tomasko coefficients better fit some details in the 1.5-1.58 micron region, but Irwin fits the broad absorption band wing at 1.61-1.62 microns better, and the fit chi-square values are similar (K&T: 243, Irwin: 220). Results for a higher methane concentration (Lindal et al. model F) were similar. Whether the new coefficients will simply raise derived altitudes across the planet or will result in fundamental changes in structure is as yet unclear. This work was suported by NASA planetary astronomy and planetary atmospheres programs.

  11. Electronic absorption spectra of chromium-bearing sapphirine

    NASA Astrophysics Data System (ADS)

    Langer, K.; Platonov, A. N.; Matsuk, S. S.; Andrut, M.

    1994-05-01

    Violet, non-pleochroic and greenish-blue, pleochroic chromium-substituted sapphirines were found in corundum-bearing spinel-websterite xenolites from the Yakutian kimberlite pipes Noyabrskaya (N) and Sludyanka (Sl), respectively. The crystallochemical formulae of sapphirine crystals from such xenolites were determined by EMP to be (Mg3.40Fe0.23Al3.25Cr0.16)[6] Al{1.00/[6]}[O2/Al4.53Si1.47O18] (N) and (Mg2.53Fe0.55 Mn0.04Ti{0.03/4+}Al3.55Cr{0.08/3+})[6]Al{1.00/[16]}[O2/Al4.28Si1.73O18] (Sl). Single crystal spectra in the range 35000 6000 cm1- showed a slightly polarization dependent absorption edge near 3200 cm1- (N) or 30000 cm1- (Sl) and unpolarized bands at 25300 and 17300 cm1-, typical of spin-allowed transitions, derived from 4A2g→4T1g and 4A2g→4T2g, of Cr3+ in octahedral sites, with point symmetry C1, of the structure. Another weak band at 23000 cm-1 in the sapphirine-N spectra is attributed to low symmetry splitting of the excited 4T1 (F)-State of Cr3+. These assignments lead to crystal field parameters Dq=1730cm-1 and B= 685cm-1 of Cr3+ in sapphirine. Crystallochemical and spectroscopic arguments suggest that Cr3+ subsitutes for Al in the M(1) or M(8) sites of the sapphirine structure. In addition to Cr3+-transitions, spectra of Sl exhibit weak dd-bands of Fe2+ at 10000 and 7700 cm1-, which are unpolarized in consistency with the C1 site symmetry of the octahedra in the structure. Spectra of Sl show also prominent, broad bands (Δv1/2˜-5000 cm1-) at 15000 and 11000 cm1-, which occur in E//Y(//b) and E//Z(//c=12°) only and exhibit an intensity ratio αY∶αz close to 1∶3. This result, the large half width, as well as band energy — MM distance considerations suggest that these bands originate from Fe2+[6]-Fe3+[6] charge-transfer transitions in wall octahedra M(1)M(2), M(6)M(7) etc., forming MM vectors of 30° with the c-axis. The lack of Fe2+-Fe3+ charge-transfer bands in sapphirine N might indicate a lower oxygen fugacity during the formation of

  12. Near-infrared spectra of the Martian surface: Reading between the lines

    NASA Technical Reports Server (NTRS)

    Crisp, D.; Bell, J. F., III

    1993-01-01

    Moderate-resolution near-infrared (NIR) spectra of Mars have been widely used in studies of the Martian surface because many candidate surface materials have distinctive absorption features at these wavelengths. Recent advances in NIR detector technology and instrumentation have also encouraged studies in this spectral region. The use of moderate spectral resolution has often been justified for NIR surface observations because the spectral features produced by most surface materials are relatively broad, and easily discriminated at this resolution. In spite of this, NIR spectra of Mars are usually very difficult to interpret quantitatively. One problem is that NIR surface absorption features are often only a few percent deep, requiring observations with great signal-to-noise ratios. A more significant problem is that gases in the Martian atmosphere contribute numerous absorption features at these wavelengths. Ground-based observers must also contend with variable absorption by several gases in the Earth's atmosphere (H2O, CO2, O3, N2O, CH4, O2). The strong CO2 bands near 1.4, 1.6, 2.0, 2.7, 4.3, and 4.8 micrometers largely preclude the analysis of surface spectral features at these wavelengths. Martian atmospheric water vapor also contributes significant absorption near 1.33, 1.88, and 2.7 micrometers, but water vapor in the Earth's atmosphere poses a much larger problem to ground-based studies of these spectral regions. The third most important NIR absorber in the Martian atmosphere is CO. This gas absorbs most strongly in the relatively-transparent spectral windows near 4.6 and 2.3 micrometers. It also produces 1-10 percent absorption in the solar spectrum at these NIR wavelengths. This solar CO absorption cannot be adequately removed by dividing the Martian spectrum by that of a star, as is commonly done to calibrate ground-based spectroscopic observations, because most stars do not have identical amounts of CO absorption in their spectra. Here, we describe tow

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

    NASA Astrophysics Data System (ADS)

    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.

  14. The absorption, fluorescence and phosphorescence spectra of α and β-F, Cl, Br-naphthalenes in crystalline matrixes at 77 K

    NASA Astrophysics Data System (ADS)

    Iliescu, T.; Milea, I.; Abdolrahman, P. M.

    1984-03-01

    The paper studies the absorption, fluorescence and phosphorescence spectra of α and β-F, Cl, Br-naphtalenes (α, β-F, Cl,BrN) in different matrixes at 77 K and different concentrations. From these spectra one obtaines the vibrational frequences.

  15. Determination of absorption coefficient of nanofluids with unknown refractive index from reflection and transmission spectra

    NASA Astrophysics Data System (ADS)

    Kim, Joong Bae; Lee, Seungyoon; Lee, Kyungeun; Lee, Ikjin; Lee, Bong Jae

    2018-07-01

    It has been shown that the absorption coefficient of a nanofluid can be actively tuned by changing material, size, shape, and concentration of the nanoparticle suspension. In applications of engineered nanofluids for the direct absorption of solar radiation, it is important to experimentally characterize the absorption coefficient of nanofluids in the solar spectrum. If the refractive index of the base fluid (i.e., the solution without nanoparticles) is known a priori, the absorption coefficient of nanofluids can be easily determined from the transmission spectrum. However, if the refractive index of the base fluid is not known, it is not straightforward to extract the absorption coefficient solely from the transmission spectrum. The present work aims to develop an analytical method of determining the absorption coefficient of nanofluids with unknown refractive index by measuring both reflection and transmission spectra. The proposed method will be validated with deionized water, and the effect of measurement uncertainty will be carefully examined. Finally, the general applicability of the proposed method will also be demonstrated for Therminol VP-1 as well as the Therminol VP-1 - graphite nanofluid.

  16. Retrieval of phytoplankton cell size from chlorophyll a specific absorption and scattering spectra of phytoplankton.

    PubMed

    Zhou, Wen; Wang, Guifen; Li, Cai; Xu, Zhantang; Cao, Wenxi; Shen, Fang

    2017-10-20

    Phytoplankton cell size is an important property that affects diverse ecological and biogeochemical processes, and analysis of the absorption and scattering spectra of phytoplankton can provide important information about phytoplankton size. In this study, an inversion method for extracting quantitative phytoplankton cell size data from these spectra was developed. This inversion method requires two inputs: chlorophyll a specific absorption and scattering spectra of phytoplankton. The average equivalent-volume spherical diameter (ESD v ) was calculated as the single size approximation for the log-normal particle size distribution (PSD) of the algal suspension. The performance of this method for retrieving cell size was assessed using the datasets from cultures of 12 phytoplankton species. The estimations of a(λ) and b(λ) for the phytoplankton population using ESD v had mean error values of 5.8%-6.9% and 7.0%-10.6%, respectively, compared to the a(λ) and b(λ) for the phytoplankton populations using the log-normal PSD. The estimated values of C i ESD v were in good agreement with the measurements, with r 2 =0.88 and relative root mean square error (NRMSE)=25.3%, and relatively good performances were also found for the retrieval of ESD v with r 2 =0.78 and NRMSE=23.9%.

  17. Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.

    PubMed

    Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

    2016-02-15

    The restricted active-space (RAS) approach can accurately simulate metal L-edge X-ray absorption spectra of first-row transition metal complexes without the use of any fitting parameters. These characteristics provide a unique capability to identify unknown chemical species and to analyze their electronic structure. To find the best balance between cost and accuracy, the sensitivity of the simulated spectra with respect to the method variables has been tested for two models, [FeCl6 ](3-) and [Fe(CN)6 ](3-) . For these systems, the reference calculations give deviations, when compared with experiment, of ≤1 eV in peak positions, ≤30% for the relative intensity of major peaks, and ≤50% for minor peaks. When compared with these deviations, the simulated spectra are sensitive to the number of final states, the inclusion of dynamical correlation, and the ionization potential electron affinity shift, in addition to the selection of the active space. The spectra are less sensitive to the quality of the basis set and even a double-ζ basis gives reasonable results. The inclusion of dynamical correlation through second-order perturbation theory can be done efficiently using the state-specific formalism without correlating the core orbitals. Although these observations are not directly transferable to other systems, they can, together with a cost analysis, aid in the design of RAS models and help to extend the use of this powerful approach to a wider range of transition metal systems. © 2015 Wiley Periodicals, Inc.

  18. Determining CDOM Absorption Spectra in Diverse Aquatic Environments Using a Multiple Pathlength, Liquid Core Waveguide System

    NASA Technical Reports Server (NTRS)

    Miller, Richard L.; Belz, Mathias; DelCastillo, Carlos; Trzaska, Rick

    2001-01-01

    We evaluated the accuracy, sensitivity and precision of a multiple pathlength, liquid core waveguide (MPLCW) system for measuring colored dissolved organic matter (CDOM) absorption in the UV-visible spectral range (370-700 nm). The MPLCW has four optical paths (2.0, 9.8, 49.3, and 204 cm) coupled to a single Teflon AF sample cell. Water samples were obtained from inland, coastal and ocean waters ranging in salinity from 0 to 36 PSU. Reference solutions for the MPLCW were made having a refractive index of the sample. CDOM absorption coefficients, aCDOM, and the slope of the log-linearized absorption spectra, S, were compared with values obtained using a dual-beam spectrophotometer. Absorption of phenol red secondary standards measured by the MPLCW at 558 nm were highly correlated with spectrophotometer values and showed a linear response across all four pathlengths. Values of aCDOM measured using the MPLCW were virtually identical to spectrophotometer values over a wide range of concentrations. The dynamic range of aCDOM for MPLCW measurements was 0.002 - 231.5 m-1. At low CDOM concentrations spectrophotometric aCDOM were slightly greater than MPLCW values and showed larger fluctuations at longer wavelengths due to limitations in instrument precision. In contrast, MPLCW spectra followed an exponential to 600 nm for all samples.

  19. Impact effects of gamma irradiation on the optical and FT infrared absorption spectra of some Nd3+-doped soda lime phosphate glasses

    NASA Astrophysics Data System (ADS)

    Marzouk, M. A.; Elkashef, I. M.; Elbatal, H. A.

    2018-04-01

    The main aim of the present work is to study by two collective optical and FTIR spectral measurements some prepared Nd2O3-doped soda lime phosphate glasses before and after gamma irradiation with dose (9 Mrad). The spectral data reveal two strong UV absorption peaks which are correlated with unavoidable trace iron impurities beside extended additional characteristic bands due to Nd3+ ions. Gamma irradiation on the undoped glass produces slight decrease of the intensity of the UV absorption and the generation of an induced visible band and these effects are controlled with two photochemical reduction of some Fe3+ ions to Fe2+ ions together with the formation of nonbridging oxygen hole center (NBOHC) or phosphorous oxygen hole center (POHC). The impact effect of gamma irradiation on the spectra of Nd2O3-doped glasses is limited due to suggested shielding behavior of neodymium ions. FT-infrared spectra show vibrational modes due to main Q2-Q3 phosphate groups and the response of gamma irradiation of the IR spectra is low and the limited variations are related to suggested changes in some bond angles and bond lengths which cause the observed decrease to the intensities of some IR bands.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    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

    2016-07-08

    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.

  2. Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Vorwerk, Christian; Hartmann, Claudia; Cocchi, Caterina

    In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L 3 and the Pb M 5 edges of the methylammonium lead iodide (MAPbI 3) hybrid inorganic-organic perovskite and its binary phase PbI 2. The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI 3 are essentially given by its inorganic component, with negligible influence from the organic groups. Furthermore, the theoretical analysis complementing experimental observationsmore » provides the conceptual insights required for a full characterization of this complex material.« less

  3. Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites

    DOE PAGES

    Vorwerk, Christian; Hartmann, Claudia; Cocchi, Caterina; ...

    2018-03-23

    In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L 3 and the Pb M 5 edges of the methylammonium lead iodide (MAPbI 3) hybrid inorganic-organic perovskite and its binary phase PbI 2. The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI 3 are essentially given by its inorganic component, with negligible influence from the organic groups. Furthermore, the theoretical analysis complementing experimental observationsmore » provides the conceptual insights required for a full characterization of this complex material.« less

  4. IDEOS: Fitting Infrared Spectra from Dusty Galaxies

    NASA Astrophysics Data System (ADS)

    Viola, Vincent; Rupke, D.

    2014-01-01

    We fit models to heavily obscured infrared spectra taken by the Spitzer Space Telescope and prepare them for cataloguing in the Infrared Database of Extragalactic Observables from Spitzer (IDEOS). When completed, IDEOS will contain homogeneously measured mid-infrared spectroscopic observables of more than 4200 galaxies beyond the Local Group. The software we use, QUESTFit, models the spectra using up to three extincted blackbodies (including silicate, water ice, and hydrocarbon absorption) and PAH templates. We present results from a sample of the approximately 200 heavily obscured spectra that will be present in IDEOS.

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

    NASA Astrophysics Data System (ADS)

    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.

  6. Two-photon absorption spectra of luminescent conducting polymers measured over wide spectral range

    NASA Astrophysics Data System (ADS)

    Meyer, Ron K.; Liess, Martin; Benner, Robert E.; Gellermann, Werner; Vardeny, Z. Valy; Ozaki, Masanori; Yoshino, Katsumi; Ding, Yi W.; Barton, Thomas J.

    1997-12-01

    We report the two-photon absorption (TPA) spectra of poly(2,5-dibutoxy-p-phenylene acetylene) (PPA-DBO), poly(2,5-dioctyloxy-p-phenylene vinylene) (PPV-DOO), and poly(3-hexylthiophene) in the spectral range extending from 576 nm to 846 nm. Using the Z-scan technique on the polymers in solution, we measured a strong two-photon allowed transition in all three materials which we attribute to the mAg essential state. In the case of PPA-DBO and PPV-DOO, TPA peaks were coincident with dispersion in the nonlinear refractive indices as detected by reduced aperture Z scan. In all three polymers this peak occurs at approximately 1.3 the bandgap energy. The excitonic nature of the excited electronic states in PPA-DBO is indicated by the lack of a TPA band at or near the 1Bu exciton position. Saturation was observed in the nonlinear index of refraction near spectral peaks, as well as an apparent reverse Kramers- Kronig effect.

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

    NASA Astrophysics Data System (ADS)

    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. Electronic and nuclear contributions to time-resolved optical and X-ray absorption spectra of hematite and insights into photoelectrochemical performance

    DOE PAGES

    Hayes, Dugan; Hadt, Ryan G.; Emery, Jonathan D.; ...

    2016-11-02

    Ultrafast time-resolved studies of photocatalytic thin films can provide a wealth of information crucial for understanding and thereby improving the performance of these materials by directly probing electronic structure, reaction intermediates, and charge carrier dynamics. The interpretation of transient spectra, however, can be complicated by thermally induced structural distortions, which appear within the first few picoseconds following excitation due to carrier–phonon scattering. Here we present a comparison of ex situ steady-state thermal difference spectra and transient absorption spectra spanning from NIR to hard X-ray energies of hematite thin films grown by atomic layer deposition. We find that beyond the firstmore » 100 picoseconds, the transient spectra measured for all excitation wavelengths and probe energies are almost entirely due to thermal effects as the lattice expands in response to the ultrafast temperature jump and then cools to room temperature on the microsecond timescale. At earlier times, a broad excited state absorption band that is assigned to free carriers appears at 675 nm, and the lifetime and shape of this feature also appear to be mostly independent of excitation wavelength. The combined spectroscopic data, which are modeled with density functional theory and full multiple scattering calculations, support an assignment of the optical absorption spectrum of hematite that involves two LMCT bands that nearly span the visible spectrum. Lastly, our results also suggest a framework for shifting the ligand-to-metal charge transfer absorption bands of ferric oxide films from the near-UV further into the visible part of the solar spectrum to improve solar conversion efficiency.« less

  9. Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tu, Guangde; Rinkevicius, Zilvinas; Vahtras, Olav

    We outline an approach within time-dependent density functional theory that predicts x-ray spectra on an absolute scale. The approach rests on a recent formulation of the resonant-convergent first-order polarization propagator [P. Norman et al., J. Chem. Phys. 123, 194103 (2005)] and corrects for the self-interaction energy of the core orbital. This polarization propagator approach makes it possible to directly calculate the x-ray absorption cross section at a particular frequency without explicitly addressing the excited-state spectrum. The self-interaction correction for the employed density functional accounts for an energy shift of the spectrum, and fully correlated absolute-scale x-ray spectra are thereby obtainedmore » based solely on optimization of the electronic ground state. The procedure is benchmarked against experimental spectra of a set of small organic molecules at the carbon, nitrogen, and oxygen K edges.« less

  10. Subgap Absorption in Conjugated Polymers

    DOE R&D Accomplishments Database

    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 < 10{sup {minus}5}, Photothermal Deflection Spectroscopy (PDS) is ideal for determining the absorption coefficients of thin films of transparent'' materials. We have used PDS to measure the optical absorption spectra of the 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.

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

    ERIC Educational Resources Information Center

    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…

  12. Measurements of spectral parameters of water-vapour transitions near 1388 and 1345 nm for accurate simulation of high-pressure absorption spectra

    NASA Astrophysics Data System (ADS)

    Liu, Xiang; Jeffries, Jay B.; Hanson, Ronald K.

    2007-05-01

    Quantitative near-infrared absorption spectroscopy of water-vapour overtone and combination bands at high pressures is complicated by pressure broadening and shifting of individual lines and the blending of neighbouring transitions. An experimental and computational methodology is developed to determine accurate high-pressure absorption spectra. This case study investigates two water-vapour transitions, one near 1388 nm (7203.9 cm-1) and the other near 1345 nm (7435.6 cm-1), for potential two-line absorption measurements of temperature in the range of 400-1050 K with a pressure varying from 5-25 atm. The required quantitative spectroscopy data (line strength, collisional broadening, and pressure-induced frequency shift) of the target transitions and their neighbours (a total of four H2O vapour transitions near 1388 nm and six transitions near 1345 nm) are measured in neat H2O vapour, H2O-air and H2O-CO2 mixtures as a function of temperature (296-1000 K) at low pressures (<800 Torr). Precise values of the line strength S(T), pressure-broadening coefficients γair(T) and \\gamma _{CO_2 } (T), and pressure-shift coefficients δair(T) and \\delta _{CO_2 } (T) for the ten transitions were inferred from the measured spectra and compared with data from HITRAN 2004. A hybrid spectroscopic database was constructed by modifying HITRAN 2004 to incorporate these values for simulation of water-vapour-absorption spectra at high pressures. Simulations using this hybrid database are in good agreement with high pressure experiments and demonstrate that data collected at modest pressures can be used to simulate high-pressure absorption spectra.

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

    NASA Astrophysics Data System (ADS)

    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 <3%. We also quantified the total hemoglobin concentration and hemoglobin oxygen saturation in a live mouse. Compared with the conventional amplitude method, the acoustic spectral method provides greater quantification accuracy in the optical diffusive regime. The limitations of the acoustic spectral method was also discussed.

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

    PubMed Central

    Guo, Zijian; Favazza, Christopher; Garcia-Uribe, Alejandro

    2012-01-01

    Abstract. 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 <3%. We also quantified the total hemoglobin concentration and hemoglobin oxygen saturation in a live mouse. Compared with the conventional amplitude method, the acoustic spectral method provides greater quantification accuracy in the optical diffusive regime. The limitations of the acoustic spectral method was also discussed. PMID:22734767

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

    PubMed

    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 <3%. We also quantified the total hemoglobin concentration and hemoglobin oxygen saturation in a live mouse. Compared with the conventional amplitude method, the acoustic spectral method provides greater quantification accuracy in the optical diffusive regime. The limitations of the acoustic spectral method was also discussed.

  16. Observational and theoretical spectra of supernovae

    NASA Astrophysics Data System (ADS)

    Wheeler, J. Craig; Swartz, Douglas A.; Harkness, Robert P.

    1993-05-01

    Progress in nuclear astrophysics by means of quantitative supernova spectroscopy is discussed with special concentration on type Ia, Ib and Ic and on SN 1987A. Spectral calculations continue to support an exploding C/O white dwarf as the best model of a SN Ia. Deflagration model W7 produces good maximum light spectra of SN Ia and seems to have a better composition distribution compared to delayed detonation models, but proper treatment of opacity remains a problem and the physical basis of SN Ia explosions is still not completely understood. All models for SN Ia predict large quantities of 56Co in the ejecta, but it is not clear that observations confirm this. Although the evolutionary origin of SN Ia remains uncertain, there is recent evidence that transfer of hydrogen in a binary system may be involved, as long suspected. There has been progress in comparing dynamical models with the optical/IR spectra of SN 1987A. The evolution of the [OI] λλ6300, 6364 feature and the presence of strong persistent HeI λ10 830 indicate that both the envelope and core material contribute substantially to the formation of emission lines in the nebular phase and that neither the core nor the envelope can be neglected. Blending with nearby hydrogen lines may affect both of these spectral features, thereby complicating the analysis of the lines. The effects of continuum transfer and photoionization have been included and are under study. The discrepancies between theoretical and observed spectra are due primarily to the one-dimensional hydrodynamic models. The spectral data are not consistent with the high density ``spike'' (in radial coordinate) of the core material that is predicted by all such models. Analysis of the light curves of SN Ib and SN Ic supernovae implies that there are significant differences in their physical properties. Some SN Ib have considerably more ejecta mass than SN Ic events. SN Ib require He-rich atmospheres to produce the observed strong optical lines of

  17. Observational and theoretical spectra of supernovae

    NASA Astrophysics Data System (ADS)

    Craig Wheeler, J.; Swartz, Douglas A.; Harkness, Robert P.

    1993-05-01

    Progress in nuclear astrophysics by means of quantitative supernova spectroscopy is discussed with special concentration on type Ia, Ib and Ic and on SN 1987A. Spectral calculations continue to support an exploding C/O white dwarf as the best model of a SN Ia. Deflagration model W7 produces good maximum light spectra of SN Ia and seems to have a better composition distribution compared to delayed detonation models, but proper treatment of opacity remains a problem and the physical basis of SN Ia explosions is still not completely understood. All models for SN Ia predict large quantities of 56Co in the ejecta, but it is not clear that observations confirm this. Although the evolutionary origin of SN Ia remains uncertain, there is recent evidence that transfer of hydrogen in a binary system may be involved, as long suspected. There has been progress in comparing dynamical models with the optical/IR spectra of SN 1987A. The evolution of the [OI] λλ6300, 6364 feature and the presence of strong persistent HeI λ10 830 indicate that both the envelope and core material contribute substantially to the formation of emission lines in the nebular phase and that neither the core nor the envelope can be neglected. Blending with nearby hydrogen lines may affect both of these spectral features, thereby complicating the analysis of the lines. The effects of continuum transfer and photoionization have been included and are under study. The discrepancies between theoretical and observed spectra are due primarily to the one-dimensional hydrodynamic models. The spectral data are not consistent with the high density “spike” (in radial coordinate) of the core material that is predicted by all such models. Analysis of the light curves of SN Ib and SN Ic supernovae implies that there are significant differences in their physical properties. Some SN Ib have considerably more ejecta mass than SN Ic events. SN Ib require He-rich atmospheres to produce the observed strong optical lines

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

    PubMed Central

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

    2016-01-01

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

  19. Long-Range Chemical Sensitivity in the Sulfur K-Edge X-ray Absorption Spectra of Substituted Thiophenes

    PubMed Central

    2015-01-01

    Thiophenes are the simplest aromatic sulfur-containing compounds and are stable and widespread in fossil fuels. Regulation of sulfur levels in fuels and emissions has become and continues to be ever more stringent as part of governments’ efforts to address negative environmental impacts of sulfur dioxide. In turn, more effective removal methods are continually being sought. In a chemical sense, thiophenes are somewhat obdurate and hence their removal from fossil fuels poses problems for the industrial chemist. Sulfur K-edge X-ray absorption spectroscopy provides key information on thiophenic components in fuels. Here we present a systematic study of the spectroscopic sensitivity to chemical modifications of the thiophene system. We conclude that while the utility of sulfur K-edge X-ray absorption spectra in understanding the chemical composition of sulfur-containing fossil fuels has already been demonstrated, care must be exercised in interpreting these spectra because the assumption of an invariant spectrum for thiophenic forms may not always be valid. PMID:25116792

  20. Substituent and solvent effects on the UV/vis absorption spectra of 5-(3- and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones

    NASA Astrophysics Data System (ADS)

    Mijin, Dušan Ž.; Ušćumlić, Gordana S.; Perišić-Janjić, Nada U.; Valentić, Nataša V.

    2006-01-01

    Absorption spectra of seventeen 5-(3- and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones have been recorded in 12 protic and aprotic solvents in the range 200-600 nm. The effects of substituents on the absorption spectra of these new azo dyes are interpreted by correlation of absorption frequencies with Hammett equation. The solute-solvent interactions were clarified on the basis of linear solvation energy relationships concept proposed by Kamlet and Taft. The 2-pyridone/2-hydroxypiridine tautomeric equilibration is found to depend upon substituents as well as on solvents.

  1. The IR Absorption Spectra of Aqueous Solutions of Dimethylsulfoxide over the Frequency Range 50-300 cm-1 and the Mobility of Water Molecules

    NASA Astrophysics Data System (ADS)

    Klemenkova, Z. S.; Novskova, T. A.; Lyashchenko, A. K.

    2008-04-01

    The IR absorption spectra of aqueous solutions of dimethylsulfoxide (DMSO) with concentrations from 100% H2O to 100% DMSO were recorded over the frequency range 50-500 cm-1. The absorption spectra were described using the theoretical scheme of hindered rotators. A model was developed according to which orientation relaxation in solution was related to separate rotations of H2O and DMSO molecules through fixed small and (or) large angles in a unified network of H-bonds consisting of several subsystems ordered to various degrees. The calculated absorption spectra were in agreement with the experimental data in the far IR region. Elementary motions of molecules were found to slow down in the passage from pure dimethylsulfoxide to its aqueous solutions. The special features of the hydrophilic and hydrophobic hydration of DMSO polar and nonpolar groups were considered.

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

    PubMed

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

    2009-03-10

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

  3. Resonant Raman spectra of diindenoperylene thin films

    NASA Astrophysics Data System (ADS)

    Scholz, R.; Gisslén, L.; Schuster, B.-E.; Casu, M. B.; Chassé, T.; Heinemeyer, U.; Schreiber, F.

    2011-01-01

    Resonant and preresonant Raman spectra obtained on diindenoperylene (DIP) thin films are interpreted with calculations of the deformation of a relaxed excited molecule with density functional theory (DFT). The comparison of excited state geometries based on time-dependent DFT or on a constrained DFT scheme with observed absorption spectra of dissolved DIP reveals that the deformation pattern deduced from constrained DFT is more reliable. Most observed Raman peaks can be assigned to calculated A_g-symmetric breathing modes of DIP or their combinations. As the position of one of the laser lines used falls into a highly structured absorption band, we have carefully analyzed the Raman excitation profile arising from the frequency dependence of the dielectric tensor. This procedure gives Raman cross sections in good agreement with the observed relative intensities, both in the fully resonant and in the preresonant case.

  4. Resonant Raman spectra of diindenoperylene thin films.

    PubMed

    Scholz, R; Gisslén, L; Schuster, B-E; Casu, M B; Chassé, T; Heinemeyer, U; Schreiber, F

    2011-01-07

    Resonant and preresonant Raman spectra obtained on diindenoperylene (DIP) thin films are interpreted with calculations of the deformation of a relaxed excited molecule with density functional theory (DFT). The comparison of excited state geometries based on time-dependent DFT or on a constrained DFT scheme with observed absorption spectra of dissolved DIP reveals that the deformation pattern deduced from constrained DFT is more reliable. Most observed Raman peaks can be assigned to calculated A(g)-symmetric breathing modes of DIP or their combinations. As the position of one of the laser lines used falls into a highly structured absorption band, we have carefully analyzed the Raman excitation profile arising from the frequency dependence of the dielectric tensor. This procedure gives Raman cross sections in good agreement with the observed relative intensities, both in the fully resonant and in the preresonant case.

  5. Investigation of the multiplet features of SrTiO 3 in X-ray absorption spectra based on configuration interaction calculations

    DOE PAGES

    Wu, M.; Xin, Houlin L.; Wang, J. O.; ...

    2018-04-24

    Synchrotron-based L 2,3-edge absorption spectra show strong sensitivities to the local electronic structure and chemical environment. However, detailed physical information cannot be extracted easily without computational aids. Here in this study using the experimental Ti L 2,3-edges absorption spectrum of SrTiO 3as a fingerprint and considering full multiplet effects, calculations yield different energy parameters characterizing local ground state properties. The peak splitting and intensity ratios of the L 3 and L 2 set of peaks are carefully analyzed quantitatively, giving rise to a small hybridization energy around 1.2 eV, and the different hybridization energy values reported in the literature aremore » further addressed. Finally, absorption spectra with different linearly polarized photons under various tetragonal crystal fields are investigated, revealing a non-linear orbital–lattice interaction, and a theoretical guidance for material engineering of SrTiO 3-based thin films and heterostructures is offered. Finally, detailed analysis of spectrum shifts with different tetragonal crystal fields suggests that the e g crystal field splitting is a necessary parameter for a thorough analysis of the spectra, even though it is not relevant for the ground state properties.« less

  6. Investigation of the multiplet features of SrTiO 3 in X-ray absorption spectra based on configuration interaction calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wu, M.; Xin, Houlin L.; Wang, J. O.

    Synchrotron-based L 2,3-edge absorption spectra show strong sensitivities to the local electronic structure and chemical environment. However, detailed physical information cannot be extracted easily without computational aids. Here in this study using the experimental Ti L 2,3-edges absorption spectrum of SrTiO 3as a fingerprint and considering full multiplet effects, calculations yield different energy parameters characterizing local ground state properties. The peak splitting and intensity ratios of the L 3 and L 2 set of peaks are carefully analyzed quantitatively, giving rise to a small hybridization energy around 1.2 eV, and the different hybridization energy values reported in the literature aremore » further addressed. Finally, absorption spectra with different linearly polarized photons under various tetragonal crystal fields are investigated, revealing a non-linear orbital–lattice interaction, and a theoretical guidance for material engineering of SrTiO 3-based thin films and heterostructures is offered. Finally, detailed analysis of spectrum shifts with different tetragonal crystal fields suggests that the e g crystal field splitting is a necessary parameter for a thorough analysis of the spectra, even though it is not relevant for the ground state properties.« less

  7. Influence of polarity of solvents on IR absorption and Raman spectra of ascorbic acid

    NASA Astrophysics Data System (ADS)

    Kutsenko, S. A.; Danyaeva, Y. S.; Maximova, S. V.

    2018-04-01

    The results of numerical calculations of IR absorption and Raman spectra of ascorbic acid in polar and nonpolar solutions are presented. The dependence of the change in the total energy and the dipole moment of the molecule on the characteristics of the solvents was investigated using the two solvation models. Spectral bands and the corresponding structural groups of the molecule are found, the characteristics of which are most vulnerable to solvents.

  8. One- and two-photon absorption spectra of the yellow fluorescent protein citrine: effects of intramolecular electron-vibrational coupling and intermolecular interactions

    NASA Astrophysics Data System (ADS)

    Chen, Fasheng; Zhao, Xinyi; Liang, WanZhen

    2018-04-01

    Both the vibrationally resolved and statistically averaged one-photon absorption (OPA) and two-photon absorption (TPA) spectra of the anionic form of chromophore (AC) in its micro-environment of yellow fluorescent protein (YFP) Citrine have been calculated. The result comparison has been made with those of the AC model compounds in vacuo and methanol solution, which allows us to allocate the individual contribution of the intramolecular electron-vibrational coupling, the electrostatic π-stacking interaction between Tyr203 and AC, and the interaction between AC and its micro-environment to the spectra. The results reveal that the non-Condon vibronic coupling effect is responsible for the blue shift of TPA absorption maximum compared with its OPA counterpart corresponding to S0 → S1, and that the π-stacking interaction between Tyr203 and AC alters the relative intensities of TPA maxima, which further enhances the higher-energy vibronic peaks and weakens the lowest-energy peak. The statically averaged OPA and TPA spectra calculated by quantum mechanics/molecular mechanics (QM/MM) methods based on Born-Oppenheimer molecular dynamics simulation largely deviate the experimental spectral lineshapes, which further verifies the significant contribution of non-Condon vibronic coupling effect on the spectra. The interaction of individual amino acid residue or water close to AC+Tyr203 has different effects on the spectra, which may increase/decrease the excitation energy depending on its position and electronic property.

  9. Absorption and electroabsorption spectra of carotenoid cation radical and dication

    NASA Astrophysics Data System (ADS)

    Krawczyk, Stanisław

    1998-05-01

    Radical cations and dications of two carotenoids astaxanthin and canthaxanthin were prepared by oxidation with FeCl 3 in fluorinated alcohols at room temperature. Absorption and electroabsorption (Stark effect) spectra were recorded for astaxanthin cations in mixed frozen matrices at temperatures about 160 K. The D 0→D 2 transition in cation radical is at 835 nm. The electroabsorption spectrum for the D 0→D 2 transition exhibits a negative change of molecular polarizability, Δ α=-1.2·10 -38 C·m 2/V (-105 A 3), which seems to originate from the change in bond order alternation in the ground state rather than from the electric field-induced interaction of D 1 and D 2 excited states. Absorption spectrum of astaxanthin dication is located at 715-717 nm, between those of D 0→D 2 in cation radical and S 0→S 2 in neutral carotenoid. Its shape reflects a short vibronic progression and strong inhomogeneous broadening. The polarizability change on electronic excitation, Δ α=2.89·10 -38 C·m 2/V (260 A 3), is five times smaller than in neutral astaxanthin. This value reflects the larger energetic distance from the lowest excited state to the higher excited states than in the neutral molecule.

  10. 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

    NASA Astrophysics Data System (ADS)

    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.

  11. 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.

    PubMed

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

    2016-12-14

    We report here simultaneous experimental observation of Electromagnetically Induced Transparency (EIT) and Electromagnetically Induced Absorption (EIA) in a multi-level V-type system in D 2 transition of Rb87, 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.

  12. Absorption spectra and nonlinear transmission (at λ = 2940 nm) of a diffusion-doped Fe{sup 2+}:ZnSe single crystal

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bufetova, G A; Gulyamova, E S; Il'ichev, N N

    2015-06-30

    Transmission spectra of a ZnSe sample diffusion-doped with Fe{sup 2+} ions have been measured in the wavelength range 500 – 7000 nm. A broad absorption band in the range 500 – 1500 nm has been observed in both doped and undoped regions of the sample. This band is possibly due to deviations from stoichiometry in the course of diffusion doping. The transmission of the Fe{sup 2+}:ZnSe sample at a wavelength of 2940 nm has been measured at various dopant concentrations and high peak pulse intensities (up to 8 MW cm{sup -2}). The samples have been shown to be incompletely bleached:more » during a laser pulse, the transmission first increases, reaches a maximum, and then falls off. Our results suggest that the incomplete bleaching cannot be accounted for by excited-state absorption. The incomplete bleaching (as well as the transmission maximum) is due to the heating of the sample, which leads to a reduction in upper level lifetime and, accordingly, to an increase in absorption saturation intensity. (nonlinear optical phenomena)« less

  13. Unexpected solvent effects on the UV/Vis absorption spectra of o-cresol in toluene and benzene: in contrast with non-aromatic solvents

    PubMed Central

    Zheng, Dong; Yuan, Xiang-Ai; Ma, Haibo; Li, Xiaoxiong; Wang, Xizhang; Liu, Ziteng

    2018-01-01

    Cresol is a prototype molecule in understanding intermolecular interactions in material and biological systems, because it offers different binding sites with various solvents and protonation states under different pH values. It is found that the UV/Vis absorption spectra of o-cresol in aromatic solvents (benzene, toluene) are characterized by a sharp peak, unlike the broad double-peaks in 11 non-aromatic solvents. Both molecular dynamics simulations and electronic structure calculations revealed the formation of intermolecular π-complexation between o-cresol and aromatic solvents. The thermal movements of solvent and solute molecules render the conformations of o-cresol changing between trans and cis isomers. The π-interaction makes the cis configuration a dominant isomer, hence leading to the single keen-edged UV/Vis absorption peak at approximately 283 nm. The free conformation changes between trans and cis in aqueous solution rationalize the broader absorption peaks in the range of 260–280 nm. The pH dependence of the UV/Vis absorption spectra in aqueous solutions is also rationalized by different protonation states of o-cresol. The explicit solvent model with long-ranged interactions is vital to describe the effects of π-complexation and electrostatic interaction on the UV/Vis absorption spectra of o-cresol in toluene and alkaline aqueous (pH > 10.3) solutions, respectively. PMID:29657794

  14. Unexpected solvent effects on the UV/Vis absorption spectra of o-cresol in toluene and benzene: in contrast with non-aromatic solvents.

    PubMed

    Zheng, Dong; Yuan, Xiang-Ai; Ma, Haibo; Li, Xiaoxiong; Wang, Xizhang; Liu, Ziteng; Ma, Jing

    2018-03-01

    Cresol is a prototype molecule in understanding intermolecular interactions in material and biological systems, because it offers different binding sites with various solvents and protonation states under different pH values. It is found that the UV/Vis absorption spectra of o -cresol in aromatic solvents (benzene, toluene) are characterized by a sharp peak, unlike the broad double-peaks in 11 non-aromatic solvents. Both molecular dynamics simulations and electronic structure calculations revealed the formation of intermolecular π-complexation between o -cresol and aromatic solvents. The thermal movements of solvent and solute molecules render the conformations of o -cresol changing between trans and cis isomers. The π-interaction makes the cis configuration a dominant isomer, hence leading to the single keen-edged UV/Vis absorption peak at approximately 283 nm. The free conformation changes between trans and cis in aqueous solution rationalize the broader absorption peaks in the range of 260-280 nm. The pH dependence of the UV/Vis absorption spectra in aqueous solutions is also rationalized by different protonation states of o -cresol. The explicit solvent model with long-ranged interactions is vital to describe the effects of π-complexation and electrostatic interaction on the UV/Vis absorption spectra of o -cresol in toluene and alkaline aqueous (pH > 10.3) solutions, respectively.

  15. Predicting the Shifts of Absorption Maxima of Azulene Derivatives Using Molecular Modeling and ZINDO CI Calculations of UV-Vis Spectra

    ERIC Educational Resources Information Center

    Patalinghug, Wyona C.; Chang, Maharlika; Solis, Joanne

    2007-01-01

    The deep blue color of azulene is drastically changed by the addition of substituents such as CH[subscript 3], F, or CHO. Computational semiempirical methods using ZINDO CI are used to model azulene and azulene derivatives and to calculate their UV-vis spectra. The calculated spectra are used to show the trends in absorption band shifts upon…

  16. BinMag: Widget for comparing stellar observed with theoretical spectra

    NASA Astrophysics Data System (ADS)

    Kochukhov, O.

    2018-05-01

    BinMag examines theoretical stellar spectra computed with Synth/SynthMag/Synmast/Synth3/SME spectrum synthesis codes and compare them to observations. An IDL widget program, BinMag applies radial velocity shift and broadening to the theoretical spectra to account for the effects of stellar rotation, radial-tangential macroturbulence, instrumental smearing. The code can also simulate spectra of spectroscopic binary stars by appropriate coaddition of two synthetic spectra. Additionally, BinMag can be used to measure equivalent width, fit line profile shapes with analytical functions, and to automatically determine radial velocity and broadening parameters. BinMag interfaces with the Synth3 (ascl:1212.010) and SME (ascl:1202.013) codes, allowing the user to determine chemical abundances and stellar atmospheric parameters from the observed spectra.

  17. Quantification of optical absorption coefficient from acoustic spectra in the optical diffusive regime using photoacoustic microscopy

    NASA Astrophysics Data System (ADS)

    Guo, Zijian; Favazza, Christopher; Wang, Lihong V.

    2012-02-01

    Photoacoustic (PA) tomography (PAT) can image optical absorption contrast with ultrasonic spatial resolution in the optical diffusive regime. Multi-wavelength PAT can noninvasively monitor hemoglobin oxygen saturation (sO2) with high sensitivity and fine spatial resolution. However, accurate quantification in PAT requires knowledge of the optical fluence distribution, acoustic wave attenuation, and detection system bandwidth. We propose a method to circumvent this requirement using acoustic spectra of PA signals acquired at two optical wavelengths. With the acoustic spectral method, the absorption coefficients of an oxygenated bovine blood phantom at 560 and 575 nm were quantified with errors of ><5%.

  18. On the nature of solvatochromic effect: The riboflavin absorption spectrum as a case study

    NASA Astrophysics Data System (ADS)

    Daidone, Isabella; Amadei, Andrea; Aschi, Massimiliano; Zanetti-Polzi, Laura

    2018-03-01

    We present here the calculation of the absorption spectrum of riboflavin in acetonitrile and dimethyl sulfoxide using a hybrid quantum/classical approach, namely the perturbed matrix method, based on quantum mechanical calculations and molecular dynamics simulations. The calculated spectra are compared to the absorption spectrum of riboflavin previously calculated in water and to the experimental spectra obtained in all three solvents. The experimentally observed variations in the absorption spectra upon change of the solvent environment are well reproduced by the calculated spectra. In addition, the nature of the excited states of riboflavin interacting with different solvents is investigated, showing that environment effects determine a recombination of the gas-phase electronic states and that such a recombination is strongly affected by the polarity of the solvent inducing significant changes in the absorption spectra.

  19. Wavelet based de-noising of breath air absorption spectra profiles for improved classification by principal component analysis

    NASA Astrophysics Data System (ADS)

    Kistenev, Yu. V.; Shapovalov, A. V.; Borisov, A. V.; Vrazhnov, D. A.; Nikolaev, V. V.; Nikiforova, O. Yu.

    2015-11-01

    The comparison results of different mother wavelets used for de-noising of model and experimental data which were presented by profiles of absorption spectra of exhaled air are presented. The impact of wavelets de-noising on classification quality made by principal component analysis are also discussed.

  20. The P K-near edge absorption spectra of phosphates

    NASA Astrophysics Data System (ADS)

    Franke, R.; Hormes, J.

    1995-12-01

    The X-ray absorption near edge structure (XANES) at the P K-edge in several orthophosphates with various cations, in condensed, and in substituted sodium phosphates have been measured using synchrotron radiation from the ELSA storage ring at the University of Bonn. The measured spectra demonstrate that chemical changes beyond the PO 4- tetrahedra are reflected by energy shifts of the pre-edge and continuum resonances, by the presence of characteristic shoulders and new peaks and by differences in the intensity of the white line. We discuss the energy differences between the white line positions and the corresponding P ls binding energies as a measure of half of the energy gap. The corresponding values correlate with the valence of the cations and the intensity of the white lines. The energy positions of the continuum resonances are discussed on the basis of an empirical bond-length correlation supporting a 1/ r2 - dependence.

  1. UV laser long-path absorption spectroscopy

    NASA Technical Reports Server (NTRS)

    Dorn, Hans-Peter; Brauers, Theo; Neuroth, Rudolf

    1994-01-01

    Long path Differential Optical Absorption Spectroscopy (DOAS) using a picosecond UV laser as a light source was developed in our institute. Tropospheric OH radicals are measured by their rotational absorption lines around 308 nm. The spectra are obtained using a high resolution spectrograph. The detection system has been improved over the formerly used optomechanical scanning device by application of a photodiode array which increased the observed spectral range by a factor of 6 and which utilizes the light much more effectively leading to a considerable reduction of the measurement time. This technique provides direct measurements of OH because the signal is given by the product of the absorption coefficient and the OH concentration along the light path according to Lambert-Beers law. No calibration is needed. Since the integrated absorption coefficient is well known the accuracy of the measurement essentially depends on the extent to which the OH absorption pattern can be detected in the spectra. No interference by self generated OH radicals in the detection lightpath has been observed. The large bandwidth (greater than 0.15 nm) and the high spectral resolution (1.5 pm) allows absolute determination of interferences by other trace gas absorptions. The measurement error is directly accessible from the absorption-signal to baseline-noise ratio in the spectra. The applicability of the method strongly depends on visibility. Elevated concentrations of aerosols lead to considerable attenuation of the laser light which reduces the S/N-ratio. In the moderately polluted air of Julich, where we performed a number of OH measurement spectra. In addition absorption features of unidentified species were frequently detected. A quantitative deconvolution even of the known species is not easy to achieve and can leave residual structures in the spectra. Thus interferences usually increase the noise and deteriorate the OH detection sensitivity. Using diode arrays for sensitive

  2. Substituent and solvent effects on the UV/Vis absorption spectra of 5-(4-substituted arylazo)-6-hydroxy-4-methyl-3-cyano-2-pyridones

    NASA Astrophysics Data System (ADS)

    Ušćumlić, Gordana S.; Mijin, Dusanˇ Z. ˇ; Valentić, Nataša V.; Vajs, Vlatka V.; Sušić, Biljana M.

    2004-10-01

    Absorption spectra of ten 5-(4-substituted arylazo)-6-hydroxy-4-methyl-3-cyano-2-pyridones have been recorded in fifteen solvents in the range 200-600 nm. The substituents at the phenyl nucleus are as follows: OH, OCH 3, CH 3, C 2H 5, H, Cl, Br, I, COOH and NO 2. The effects of substituents on the absorption spectra of investigated compounds are interpreted by correlation of absorption frequencies with simple Hammett equation. The effects of solvent polarity and solvent/solute hydrogen bonding interactions are analyzed by means of linear solvation energy relationships concept proposed by Kamlet and Taft. The azo-hydrazone tuatomeric equilibration is found to depend upon substituents as well as on solvents.

  3. Photoionization Modeling of Oxygen K Absorption in the Interstellar Medium: The Chandra Grating Spectra of XTE J1817-330

    NASA Technical Reports Server (NTRS)

    Gatuzz, E.; Garcia, J.; Menodza, C.; Kallman, T. R.; Witthoeft, M.; Lohfink, A.; Bautista, M. A.; Palmeri, P.; Quinet, P.

    2013-01-01

    We present detailed analyses of oxygen K absorption in the interstellar medium (ISM) using four high-resolution Chandra spectra towards the X-ray low-mass binary XTE J1817-330. The 11-25 A broadband is described with a simple absorption model that takes into account the pileup effect and results in an estimate of the hydrogen column density. The oxygen K-edge region (21-25 A) is fitted with the physical warmabs model, which is based on a photoionization model grid generated with the XSTAR code with the most up-to-date atomic database. This approach allows a benchmark of the atomic data which involves wavelength shifts of both the K lines and photoionization cross sections in order to fit the observed spectra accurately. As a result we obtain: a column density of N(sub H) = 1.38 +/- 0.01 x 10(exp 21) cm(exp -2); ionization parameter of log xi = .2.70 +/- 0.023; oxygen abundance of A(sub O) = 0.689(exp +0.015./-0.010); and ionization fractions of O I/O = 0.911, O II/O = 0.077, and O III/O = 0.012 that are in good agreement with previous studies. Since the oxygen abundance in warmabs is given relative to the solar standard of Grevesse and Sauval (1998), a rescaling with the revision by Asplund et al. (2009) yields A(sub O) = 0.952(exp +0.020/-0.013, a value close to solar that reinforces the new standard. We identify several atomic absorption lines.K-alpha , K-beta, and K-gamma in O I and O II; and K-alpha in O III, O VI, and O VII--last two probably residing in the neighborhood of the source rather than in the ISM. This is the first firm detection of oxygen K resonances with principal quantum numbers n greater than 2 associated to ISM cold absorption.

  4. Photoionization Modeling of Oxygen K Absorption in the Interstellar Medium:. [The Chandra Grating Spectra of XTE J1817-330

    NASA Technical Reports Server (NTRS)

    Gatuzz, E.; Garcia, J.; Mendoza, C.; Kallman, T. R.; Witthoeft, M.; Lohfink, A.; Bautista, M. A.; Palmeri, P.; Quinet, P.

    2013-01-01

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

  5. Artifact suppression in electron paramagnetic resonance imaging of 14N- and 15N-labeled nitroxyl radicals with asymmetric absorption spectra

    NASA Astrophysics Data System (ADS)

    Takahashi, Wataru; Miyake, Yusuke; Hirata, Hiroshi

    2014-10-01

    This article describes an improved method for suppressing image artifacts in the visualization of 14N- and 15N-labeled nitroxyl radicals in a single image scan using electron paramagnetic resonance (EPR). The purpose of this work was to solve the problem of asymmetric EPR absorption spectra in spectral processing. A hybrid function of Gaussian and Lorentzian lineshapes was used to perform spectral line-fitting to successfully separate the two kinds of nitroxyl radicals. This approach can process the asymmetric EPR absorption spectra of the nitroxyl radicals being measured, and can suppress image artifacts due to spectral asymmetry. With this improved visualization method and a 750-MHz continuous-wave EPR imager, a temporal change in the distributions of a two-phase paraffin oil and water/glycerin solution system was visualized using lipophilic and hydrophilic nitroxyl radicals, i.e., 2-(14-carboxytetradecyl)-2-ethyl-4,4-dimethyl-3-oxazolidinyloxy (16-DOXYL stearic acid) and 4-hydroxyl-2,2,6,6-tetramethylpiperidine-d17-1-15N-1-oxyl (TEMPOL-d17-15N). The results of the two-phase separation experiment verified that reasonable artifact suppression could be achieved by the present method that deals with asymmetric absorption spectra in the EPR imaging of 14N- and 15N-labeled nitroxyl radicals.

  6. Determining CDOM Absorption Spectra in Diverse Coastal Environments Using a Multiple Pathlength, Liquid Core Waveguide System. Measuring the Absorption of CDOM in the Field Using a Multiple Pathlength Liquid Waveguide System

    NASA Technical Reports Server (NTRS)

    Miller, Richard L.; Belz, Mathias; DelCastillo, Carlos; Trzaska, Rick

    2000-01-01

    We evaluated the accuracy, sensitivity and precision of a multiple pathlength, liquid core waveguide (MPLCW) system for measuring colored dissolved organic matter (CDOM) absorption in the UV-visible spectral range (370-700 nm). The MPLCW has four optical paths (2.0, 9.8, 49.3, and 204 cm) coupled to a single Teflon AF sample cell. Water samples were obtained from inland, coastal and ocean waters ranging in salinity from 0 to 36 PSU. Reference solutions for the MPLCW were made having a refractive index of the sample. CDOM absorption coefficients, a(sub CDOM), and the slope of the log-linearized absorption spectra, S, were compared with values obtained using a dual-beam spectrophotometer. Absorption of phenol red secondary standards measured by the MPLCW at 558 nm were highly correlated with spectrophotometer values (r > 0.99) and showed a linear response across all four pathlengths. Values of a(sub CDOM) measured using the MPLCW were virtually identical to spectrophotometer values over a wide range of concentrations. The dynamic range of a(sub CDOM) for MPLCW measurements was 0.002 - 231.5/m. At low CDOM concentrations (a(sub 370) < 0.1/m) spectrophotometric a(sub CDOM) were slightly greater than MPLCW values and showed larger fluctuations at longer wavelengths due to limitations in instrument precision. In contrast, MPLCW spectra followed an exponential to 600 nm for all samples. The maximum deviation in replicate MPLCW spectra was less than 0.001 absorbance units. The portability, sampling, and optical characteristics of a MPLCW system provide significant enhancements for routine CDOM absorption measurements in a broad range of natural waters.

  7. Absorption coefficients of solid NH3 from 50 to 7000 per cm

    NASA Technical Reports Server (NTRS)

    Sill, G.; Fink, U.; Ferraro, J. R.

    1980-01-01

    Thin-film spectra of solid NH3 at a resolution of 1 per cm were used to determine its absorption coefficient over the range 50-7000 per cm. The thin films were formed inside a liquid N2 cooled dewar using a variety of substrates and dewar windows. The spectra were recorded with two Fourier spectrometers, one covering the range from 1 to 4 microns and the other from 2.6 to 200 microns. The thickness of the films was measured with a laser interference technique. The absorption coefficients were determined by application of Lambert's law and by a fitting procedure to the observed spectra using thin-film theory. Good agreement was found with the absorption coefficients recently determined by other investigators over a more restricted wavelength range. A metastable phase was observed near a temperature of 90 K and its absorption coefficient is reported. No other major spectral changes with temperature were noted for the range 88-120 K.

  8. Compositional Analyses and Implications of Visible/Near-Infrared Spectra of Outer Irregular Jovian Satellites

    NASA Astrophysics Data System (ADS)

    Vilas, Faith; Hendrix, Amanda

    2017-10-01

    The existence of a visible-near infrared absorption feature attributed to aqueous alteration products has been suggested in both grey and reddened broadband photometry of some outer irregular jovian satellites. Moderate resolution VNIR narrowband spectroscopy was obtained of the jovian irregular satellites JVI Himalia, JVII Elara, JVIII Pasiphae, JIX Sinope, JX Lysithea, JXI Carme, JXII Ananke and JXVII Callirrhoe in 2006, 2008, 2009, and 2010 using the MMT Observatory facility Red Channel spectrograph to confirm the presence of this feature. The spectra are centered near 0.64 μm in order to cover the 0.7-μm feature entirely (generally ranging from 0.57 to 0.83 μm). The spectra generally have a dispersion/element of ~0.6 nm (6Å) some spectra are smoothed. These spectra sample three prograde (i = 28o), four retrograde (i = 149o, 165o) and one independent satellite.We observe these findings among the spectra:- An absorption feature centered near 0.7 µm exists in the spectra of the three prograde (i = 28o) satellites. This feature is spectrally broader than the 0.7-µm feature observed in C-complex asteroids. None appears spectrally reddened. This suggests that these prograde satellites have a common parent body.- A different absorption feature appears in the spectra of the three retrograde (i = 149o) satellites, also suggesting a common parent body. Varying reddening is observed. This feature is similar in spectral location and width to the 0.7-µm feature.- Reddening is observed in the individual observation of JXI Carme (i = 165o), and independent satellite JIX Sinope, similar to the D-class asteroid spectra dominating the Trojan population. A suggested absorption feature is being investigated.Mixing modeling of combinations of both expected and proposed compositions including carbonaceous materials, phyllosilicates, mafic silicates, and other opaque materials, is currently underway. Results will be reported and discussed at the meeting.Acknowledgments: The

  9. The far-ultraviolet spectra and geometric albedos of Jupiter and Saturn

    NASA Technical Reports Server (NTRS)

    Clarke, J. T.; Moos, H. W.; Feldman, P. D.

    1982-01-01

    Spectra and geometric albedoes in the range 1200 to 1940 A are compiled for Jupiter and Saturn on the basis of IUE observations. The spectra of both planets are dominated by H Lyman-alpha emission line at 1216 A, although absorption bands of C2H2 are apparent at longer wavelengths, particularly in the spectrum of Saturn, and the C I line at 1657 A is also observed. Geometric albedoes show emission features corresponding to the weak H2 Lyman and Werner bands around 1230-1280 A, auroral Lyman band emission, C I emission, and C2H2 absorption from 1600 to 1900 A. A model of atmospheric absorption in homogeneously mixed atmospheres of H2 and trace molecular absorbers is then presented and fit to the Jupiter albedo, resulting in a predicted atmosphere containing C2H2 and an unidentified molecular or particulate absorber. Finally, north-south maps of Jupiter continuum emission show limb darkening, and a comparison of equatorial and polar spectra indicates a polar increase in C2H2 absorption and weaker polar H2 emissions than previously reported.

  10. Comparative Studies in the Fluorescence and Excitation Spectra of 3-Hydroxyflavone and 2(2 '-Heteroaryl)-3-Hydroxy-4H-Chromen-4-Ones

    NASA Astrophysics Data System (ADS)

    Kaur, R.; Kaur, K.; Bansal, M.

    2017-05-01

    The absorption, fluorescence, and excitation spectra of FHC and THC have been studied and compared with 3HF in cyclohexane, acetonitrile, and methanol. Anion formation in acetonitrile and methanol has been observed in all three flavonols in the order THC-FHC-3HF in their ground states. As excitation and absorption spectra are similar in all the cases (including the anion one), it is possible to observe the absorption spectra of the pure anion of the flavonols in neutral solvents, which is difficult to measure directly.

  11. UV-Vis absorption spectra and electronic structure of merocyanines in the gas phase

    NASA Astrophysics Data System (ADS)

    Ishchenko, Alexander A.; Kulinich, Andrii V.; Bondarev, Stanislav L.; Raichenok, Tamara F.

    2018-02-01

    Gas-phase absorption spectra of a merocyanine vinylogous series have been studied for the first time. In vapour, their long-wavelength absorption bands were found to be considerably shifted hypsochromically, broader, more symmetrical, less intense, and their vinylene shift much smaller than even in low-polarity n-hexane. This indicates that in the gas phase their electronic structure closely approaches the nonpolar polyene limiting structure. The TDDFT calculations of the long-wavelength electronic transitions in the studied merocyanines in vacuo demonstrated good-to-excellent correlation - depending on the functional used - with the obtained experimental data. For comparison, the solvent effects was accounted for using the polarizable continuum model (PCM) with n-hexane and ethanol as low-polarity and high-polarity media, and compared with the UV-Vis spectral data in these solvents. In this case, the discrepancy between theory and experiment was much greater, increasing at that with the polymethine chain length.

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

    NASA Astrophysics Data System (ADS)

    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. Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine

    PubMed Central

    2017-01-01

    The solvatochromic effects of six different solvents on the UV absorption spectrum of 2-thiocytosine have been studied by a combination of experimental and theoretical techniques. The steady-state absorption spectra show significant shifts of the absorption bands, where in more polar solvents the first absorption maximum shifts to higher transition energies and the second maximum to lower energies. The observed solvatochromic shifts have been rationalized using three popular solvatochromic scales and with high-level multireference quantum chemistry calculations including implicit and explicit solvent effects. It has been found that the dipole moments of the excited states account for some general shifts in the excitation energies, whereas the explicit solvent interactions explain the differences in the spectra recorded in the different solvents. PMID:28452483

  14. Temperature dependence of the optical absorption spectra of InP/ZnS quantum dots

    NASA Astrophysics Data System (ADS)

    Savchenko, S. S.; Vokhmintsev, A. S.; Weinstein, I. A.

    2017-03-01

    The optical-absorption spectra of InP/ZnS (core/shell) quantum dots have been studied in a broad temperature range of T = 6.5-296 K. Using the second-order derivative spectrophotometry technique, the energies of optical transitions at room temperature were found to be E 1 = 2.60 ± 0.02 eV (for the first peak of excitonic absorption in the InP core) and E 2 = 4.70 ± 0.02 eV (for processes in the ZnS shell). The experimental curve of E 1( T) has been approximated for the first time in the framework of a linear model and in terms of the Fan's formula. It is established that the temperature dependence of E 1 is determined by the interaction of excitons and longitudinal acoustic phonons with hω = 15 meV.

  15. On the origin of a very close similarity between the spectra of the supernova type 1 in NGC 3198 and the absorption of DQ HeR

    NASA Technical Reports Server (NTRS)

    Mustel, E. R.

    1979-01-01

    The type 1 supernova discovered late in 1966 in NGC 3198 has broad minima in its spectrum break down into a number of significantly narrower absorption bands. The broad minima of tau, sigma and mu, which usually show no details in the spectra of type supernovas, contain a number of narrow absorption bands. The reality of most of these absorption bands is demonstrated by comparison of recordings of spectra of the supernova presented for two moments in time. These minima (particularly of tau and mu,) are a result of blending of several broad absorption bands. The minimum of tau should be a blend of intensive and very broad Fe absorption lines, in which the lower level is metastable. The wavelengths of these line are: 5169, 5198, 5235, 5276, 5317, 5363A.

  16. Path integral Monte Carlo study on the structure and absorption spectra of alkali atoms (Li, Na, K) attached to superfluid helium clusters

    NASA Astrophysics Data System (ADS)

    Nakayama, Akira; Yamashita, Koichi

    2001-01-01

    Path integral Monte Carlo calculations have been performed to investigate the microscopic structure and thermodynamic properties of the AkṡHeN (Ak=Li, Na, K,N⩽300) clusters at T=0.5 K. Absorption spectra which correspond to the 2P←2S transitions of alkali atoms are also calculated within a pairwise additive model, which employs diatomic Ak-He potential energy curves. The size dependences of the cluster structure and absorption spectra that show the influence of the helium cluster environment are examined in detail. It is found that alkali atoms are trapped in a dimple on the helium cluster's surface and that, from the asymptotic behavior, the AkṡHe300 cluster, at least semiquantitatively, mimics the local structure of experimentally produced large helium clusters in the vicinity of alkali atoms. We have successfully reproduced the overall shapes of the spectra and explained their features from a static and structural point of view. The positions, relative intensities, and line widths of the absorption maxima are calculated to be in moderate agreement with experiments [F. Stienkemeier, J. Higgins, C. Callegari, S. I. Kanorsky, W. E. Ernst, and G. Scoles, Z. Phys. D 38, 253 (1996)].

  17. Absorption of Solar Radiation by Clouds: Observations Versus Models

    NASA Technical Reports Server (NTRS)

    Cess, R. D.; Zhang, M. H.; Minnis, P.; Corsetti, L.; Dutton, E. G.; Forgan, B. W.; Garber, D. P.; Gates, W. L.; Hack, J. J.; Harrison, E. F.; hide

    1995-01-01

    There has been a long history of unexplained anomalous absorption of solar radiation by clouds. Collocated satellite and surface measurements of solar radiation at five geographically diverse locations showed significant solar absorption by clouds, resulting in about 25 watts per square meter more global-mean absorption by the cloudy atmosphere than predicted by theoretical models. It has often been suggested that tropospheric aerosols could increase cloud absorption. But these aerosols are temporally and spatially heterogeneous, whereas the observed cloud absorption is remarkably invariant with respect to season and location. Although its physical cause is unknown, enhanced cloud absorption substantially alters our understanding of the atmosphere's energy budget.

  18. Quasar Absorption Studies

    NASA Technical Reports Server (NTRS)

    Mushotzky, Richard (Technical Monitor); Elvis, Martin

    2004-01-01

    The aim of the proposal is to investigate the absorption properties of a sample of inter-mediate redshift quasars. The main goals of the project are: Measure the redshift and the column density of the X-ray absorbers; test the correlation between absorption and redshift suggested by ROSAT and ASCA data; constrain the absorber ionization status and metallicity; constrain the absorber dust content and composition through the comparison between the amount of X-ray absorption and optical dust extinction. Unanticipated low energy cut-offs where discovered in ROSAT spectra of quasars and confirmed by ASCA, BeppoSAX and Chandra. In most cases it was not possible to constrain adequately the redshift of the absorber from the X-ray data alone. Two possibilities remain open: a) absorption at the quasar redshift; and b) intervening absorption. The evidences in favour of intrinsic absorption are all indirect. Sensitive XMM observations can discriminate between these different scenarios. If the absorption is at the quasar redshift we can study whether the quasar environment evolves with the Cosmic time.

  19. Comparison of experimental and calculated chiroptical spectra for chiral molecular structure determination.

    PubMed

    Polavarapu, Prasad L; Covington, Cody L

    2014-09-01

    For three different chiroptical spectroscopic methods, namely, vibrational circular dichroism (VCD), electronic circular dichroism (ECD), and Raman optical activity (ROA), the measures of similarity of the experimental spectra to the corresponding spectra predicted using quantum chemical theories are summarized. In determining the absolute configuration and/or predominant conformations of chiral molecules, these similarity measures provide numerical estimates of agreement between experimental observations and theoretical predictions. Selected applications illustrating the similarity measures for absorption, circular dichroism, and corresponding dissymmetry factor (DF) spectra, in the case of VCD and ECD, and for Raman, ROA, and circular intensity differential (CID) spectra in the case of ROA, are presented. The analysis of similarity in DF or CID spectra is considered to be much more discerning and accurate than that in absorption (or Raman) and circular dichroism (or ROA) spectra, undertaken individually. © 2014 Wiley Periodicals, Inc.

  20. VUV Spectra observed in C-2 FRC plasma

    NASA Astrophysics Data System (ADS)

    Osin, Dmitry; Douglass, Jon; Tuszewski, Michel; TAE Team

    2014-10-01

    A grazing incidence flat-field spectrometer was installed for observation of vuv-spectra in C-2 FRC experiment. Wavelength calibration was done by observing spectra of six different gases produced by a hollow-cathode discharge lamp . In addition, in-situ calibration and alignment were performed utilizing neutral-beam heated gases. Wavelength regions between 16 nm and 170 nm was investigated with accuracy of about 0.02 nm. VUV-spectral lines of the most abundant impurity ions were identified both for Plasma Gun and C-2 plasmas. In addition to D spectrum, strong lines of O III-VI, N IV-V, C II-III, and Fe II ions were observed during the plasma lifetime. VUV radiative power losses within energy range from 7.3 eV to 81 eV were estimated based on the calculated FRC dimensions.

  1. Infrared absorption cross sections of propane broadened by hydrogen

    NASA Astrophysics Data System (ADS)

    Wong, A.; Hargreaves, R. J.; Billinghurst, B.; Bernath, P. F.

    2017-09-01

    Fourier transform infrared absorption cross-sections of pure propane (C3H8) and propane broadened with H2 have been calculated from transmittance spectra recorded at temperatures from 292 K to 205 K. Transmittance spectra were recorded at the Canadian Light Source (CLS) Far-Infrared beamline, utilizing both the synchrotron source and the internal glowbar source. The absorption cross-sections have been calibrated to Pacific Northwest National Laboratory (PNNL) reference cross-sections of propane and can be used to interpret astronomical observations of giant planets such as Jupiter and Saturn as well as exoplanets.

  2. Ground-based Photon Path Measurements from Solar Absorption Spectra of the O2 A-band

    NASA Technical Reports Server (NTRS)

    Yang, Z.; Wennberg, P. O.; Cageao, R. P.; Pongetti, T. J.; Toon, G. C.; Sander, S. P.

    2005-01-01

    High-resolution solar absorption spectra obtained from Table Mountain Facility (TMF, 34.38degN, 117.68degW, 2286 m elevation) have been analyzed in the region of the O2 A-band. The photon paths of direct sunlight in clear sky cases are retrieved from the O2 absorption lines and compared with ray-tracing calculations based on the solar zenith angle and surface pressure. At a given zenith angle, the ratios of retrieved to geometrically derived photon paths are highly precise (approx.0.2%), but they vary as the zenith angle changes. This is because current models of the spectral lineshape in this band do not properly account for the significant absorption that exists far from the centers of saturated lines. For example, use of a Voigt function with Lorentzian far wings results in an error in the retrieved photon path of as much as 5%, highly correlated with solar zenith angle. Adopting a super-Lorentz function reduces, but does not completely eliminate this problem. New lab measurements of the lineshape are required to make further progress.

  3. Nearby Supernova Factory Observations of SN 2006D: On SporadicCarbon Signatures in Early Type Ia Supernova Spectra

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Thomas, R.C.; Aldering, G.; Antilogus, P.

    2006-10-12

    We present four spectra of the Type Ia supernova SN Ia 2006Dextending from -7 to +13 days with respect to B-band maximum. The spectrainclude the strongest signature of unburned material at photosphericvelocities observed in a SN Ia to date. The earliest spectrum exhibits CII absorption features below 14,000 km/s, including a distinctive C IIlambda 6580 absorption feature. The carbon signatures dissipate as the SNapproaches peak brightness. In addition to discussing implications ofphotospheric-velocity carbon for white dwarf explosion models, we outlinesome factors that may influence the frequency of its detection before andaround peak brightness. Two effects are explored in this regard,includingmore » depopulation of the C II optical levels by non-LTE effects, andline-of-sight effects resulting from a clumpy distribution of unburnedmaterial with low volume-filling factor.« less

  4. Analysis of Atmospheric Trace Constituents from High Resolution Infrared Balloon-Borne and Ground-Based Solar Absorption Spectra

    NASA Technical Reports Server (NTRS)

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

    1991-01-01

    Recent results and ongoing studies of high resolution solar absorption spectra will be presented. The analysis of these spectra is aimed at the identification and quantification of trace constituents important in atmospheric chemistry of the stratosphere and upper troposphere. Analysis of balloon-borne and ground-based spectra obtained at 0.0025/ cm covering the 700-2200/ cm interval will be presented. Results from ground-based 0.02/ cm solar spectra, from several locations such as Denver, South Pole, M. Loa, and New Zealand will also be shown. The 0.0025/ cm spectra show many new spectroscopic features. The analysis of these spectra, along with corresponding laboratory spectra, improves the spectral line parameters, and thus the accuracy of trace constituents quantification. The combination of the recent balloon flights, with earlier flights data since 1978 at 0.02/ cm resolution, provides trends analysis of several stratospheric trace species. Results for COF2, F22, SF6, and other species will be presented. Analysis of several ground-based solar spectra provides trends for HCl, HF and other species. The retrieval methods used for total column density and altitude distribution for both ground-based and balloon-borne spectra will be presented. These are extended for the analysis of the ground-based spectra to be obtained by the high resolution interferometers of the Network for Detection of Stratospheric Change (NDSC). Progress or the University of Denver studies for the NDSC will be presented. This will include intercomparison of solar spectra and trace gases retrievals obtained from simultaneous scans by the high resolution (0.0025/ cm) interferometers of BRUKER and BOMEM.

  5. Ultraviolet and infrared absorption spectra of Cr2O3 doped-sodium metaphosphate, lead metaphosphate and zinc metaphosphate glasses and effects of gamma irradiation: a comparative study.

    PubMed

    Marzouk, M A; ElBatal, F H; Abdelghany, A M

    2013-10-01

    The effects of gamma irradiation on spectral properties of Cr2O3-doped phosphate glasses of three varieties, namely sodium metaphosphate, lead metaphosphate and zinc metaphosphate have been investigated. Optical spectra of the undoped samples reveal strong UV absorption bands which are attributed to the presence of trace iron impurities in both the sodium and zinc phosphate glasses while the lead phosphate glass exhibits broad UV near visible bands due to combined absorption of both trace iron impurities and divalent lead ions. The effect of chromium oxide content has been investigated. The three different Cr2O3-doped phosphate glasses reveal spectral visible bands varying in their position and intensity and splitting due to the different field strengths of the Na(+), Pb(2+), Zn(2+) cations, together with the way they are housed in the network and their effects on the polarisability of neighboring oxygens ligands. The effects of gamma irradiation on the optical spectral properties of the various glasses have been compared. The different effects for lead and zinc phosphate are related to the ability of Pb(2+), and Zn(2+) to form additional structural units causing stability of the network towards gamma irradiation. Also, the introduction of the transition metal chromium ions reveals some shielding behavior towards irradiation. Infrared absorption spectra of the three different base phosphate glasses show characteristic vibrations due to various phosphate groups depending on the type of glass and Cr2O3 is observed to slightly affect the IR spectra. Gamma irradiation causes minor variations in some of the intensities of the IR spectra but the main characteristic bands due to phosphate groups remain in their number and position. Copyright © 2013 Elsevier B.V. All rights reserved.

  6. Vibrational spectroscopy of water in hydrated lipid multi-bilayers. I. Infrared spectra and ultrafast pump-probe observables.

    PubMed

    Gruenbaum, S M; Skinner, J L

    2011-08-21

    The vibrational spectroscopy of hydration water in dilauroylphosphatidylcholine lipid multi-bilayers is investigated using molecular dynamics simulations and a mixed quantum/classical model for the OD stretch spectroscopy of dilute HDO in H(2)O. FTIR absorption spectra, and isotropic and anisotropic pump-probe decay curves have been measured experimentally as a function of the hydration level of the lipid multi-bilayer, and our goal is to make connection with these experiments. To this end, we use third-order response functions, which allow us to include non-Gaussian frequency fluctuations, non-Condon effects, molecular rotations, and a fluctuating vibrational lifetime, all of which we believe are important for this system. We calculate the response functions using existing transition frequency and dipole maps. From the experiments it appears that there are two distinct vibrational lifetimes corresponding to HDO molecules in different molecular environments. In order to obtain these lifetimes, we consider a simple two-population model for hydration water hydrogen bonds. Assuming a different lifetime for each population, we then calculate the isotropic pump-probe decay, fitting to experiment to obtain the two lifetimes for each hydration level. With these lifetimes in hand, we then calculate FTIR spectra and pump-probe anisotropy decay as a function of hydration. This approach, therefore, permits a consistent calculation of all observables within a unified computational scheme. Our theoretical results are all in qualitative agreement with experiment. The vibrational lifetime of lipid-associated OD groups is found to be systematically shorter than that of the water-associated population, and the lifetimes of each population increase with decreasing hydration, in agreement with previous analysis. Our theoretical FTIR absorption spectra successfully reproduce the experimentally observed red-shift with decreasing lipid hydration, and we confirm a previous interpretation

  7. Vibrational spectroscopy of water in hydrated lipid multi-bilayers. I. Infrared spectra and ultrafast pump-probe observables

    PubMed Central

    Gruenbaum, S. M.; Skinner, J. L.

    2011-01-01

    The vibrational spectroscopy of hydration water in dilauroylphosphatidylcholine lipid multi-bilayers is investigated using molecular dynamics simulations and a mixed quantum∕classical model for the OD stretch spectroscopy of dilute HDO in H2O. FTIR absorption spectra, and isotropic and anisotropic pump-probe decay curves have been measured experimentally as a function of the hydration level of the lipid multi-bilayer, and our goal is to make connection with these experiments. To this end, we use third-order response functions, which allow us to include non-Gaussian frequency fluctuations, non-Condon effects, molecular rotations, and a fluctuating vibrational lifetime, all of which we believe are important for this system. We calculate the response functions using existing transition frequency and dipole maps. From the experiments it appears that there are two distinct vibrational lifetimes corresponding to HDO molecules in different molecular environments. In order to obtain these lifetimes, we consider a simple two-population model for hydration water hydrogen bonds. Assuming a different lifetime for each population, we then calculate the isotropic pump-probe decay, fitting to experiment to obtain the two lifetimes for each hydration level. With these lifetimes in hand, we then calculate FTIR spectra and pump-probe anisotropy decay as a function of hydration. This approach, therefore, permits a consistent calculation of all observables within a unified computational scheme. Our theoretical results are all in qualitative agreement with experiment. The vibrational lifetime of lipid-associated OD groups is found to be systematically shorter than that of the water-associated population, and the lifetimes of each population increase with decreasing hydration, in agreement with previous analysis. Our theoretical FTIR absorption spectra successfully reproduce the experimentally observed red-shift with decreasing lipid hydration, and we confirm a previous interpretation

  8. Absorption and fluorescence spectra of heterocyclic isomers from long-range-corrected density functional theory in polarizable continuum approach.

    PubMed

    Kityk, Andriy V

    2012-03-22

    Long-range-corrected (LC) DFT/TDDFT methods may provide adequate description of ground and excited state properties; however, accuracy of such an approach depends much on a range separation (exchange screening) representing adjustable model parameter. Its relation to a size or specific of molecular systems has been explored in numerous studies, whereas the effect of solvent environment is usually ignored during the evaluation of state properties. To benchmark and assess the quality of the LC-DFT/TDDFT formalism, we report the optical absorption and fluorescence emission energies of organic heterocyclic isomers, DPIPQ and PTNA, calculated by LC-BLYP DFT/TDDFT method in the polarizable continuum (PCM) approach. The calculations are compared with the optical absorption and fluorescence spectra measured in organic solvents of different polarity. Despite a considerable structural difference, both dyes exhibit quite similar range separations being somewhat different for the optical absorption and fluorescence emission processes. Properly parametrized LC-BLYP xc-potential well reproduces basic features of the optical absorption spectra including the electronic transitions to higher excited states. The DFT/TDDFT/PCM analysis correctly predicts the solvation trends although solvatochromic shifts of the electronic transition energies appear to be evidently underestimated in most cases, especially for the fluorescence emission. Considering the discrepancy between the experiment and theory, evaluated state dipole moments and solvation corrections to the exchange screening are analyzed. The results of the present study emphasize the importance of a solvent-dependent range separation in DFT/TDDFT/PCM calculations for investigating excited state properties. © 2012 American Chemical Society

  9. 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

    NASA Astrophysics Data System (ADS)

    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.

  10. A Hubble Space Telescope Survey of Intrinsic Absorption in Nearby AGN

    NASA Astrophysics Data System (ADS)

    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 < 0.15 as a continuation of the Dunn et al. (2007, 2008) and Crenshaw et al. (1999) studies of smaller samples. We identify approximately 90 AGN fit our redshift specifications in the Mikulski Archive for Space Telescopes (MAST) database with Cosmic Origin Spectrograph (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.

  11. Sound absorption by clamped poroelastic plates.

    PubMed

    Aygun, H; Attenborough, K

    2008-09-01

    Measurements and predictions have been made of the absorption coefficient and the surface acoustic impedance of poroelastic plates clamped in a large impedance tube and separated from the rigid termination by an air gap. The measured and predicted absorption coefficient and surface impedance spectra exhibit low frequency peaks. The peak frequencies observed in the absorption coefficient are close to those predicted and measured in the deflection spectra of the clamped poroelastic plates. The influences of the rigidity of the clamping conditions and the width of the air gap have been investigated. Both influences are found to be important. Increasing the rigidity of clamping reduces the low frequency absorption peaks compared with those measured for simply supported plates or plates in an intermediate clamping condition. Results for a closed cell foam plate and for two open cell foam plates made from recycled materials are presented. For identical clamping conditions and width of air gap, the results for the different materials differ as a consequence mainly of their different elasticity, thickness, and cell structure.

  12. Ultraviolet spectra of quenched carbonaceous composite derivatives: Comparison to the '217 nanometer' interstellar absorption feature

    NASA Technical Reports Server (NTRS)

    Sakata, Akira; Wada, Setsuko; Tokunaga, Alan T.; Narisawa, Takatoshi; Nakagawa, Hidehiro; Ono, Hiroshi

    1994-01-01

    QCCs (quenched carbonaceous composite) are amorphus carbonaceous material formed from a hydrocarbon plasma. We present the UV-visible spectra of 'filmy QCC; (obtained outside of the beam ejected from the hydrocarbon plasma) and 'dark QCC' (obtained very near to the beam) for comparison to the stellar extinction curve. When filmy QCC is heated to 500-700 C (thermally altered), the wavelength of the absorption maximum increases form 204 nm to 220-222 nm. The dark QCC has an absorption maximum at 217-222 nm. In addition, the thermally altered filmy QCC has a slope change at about 500 nm which resmbles that in the interstellar extinction curve. The resemblance of the extinction curve of the QCCs to that of the interstellar medium suggests that QCC derivatives may be representative of the type of interstellar material that produces the 217 nm interstellar medium feature. The peak extinction of the dark QCC is higher than the average interstellar extinction curve while that of the thermally altered filmy QCC is lower, so that a mixture of dark and thermally altered filmy QCC can match the peak extinction observed in the interstellar medium. It is shown from electron micrographs that most of the thermally altered flimy QCC is in the form of small grainy structure less than 4 nm in diameter. This shows that the structure unit causing the 217-222 nm feature in QCC is very small.

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

    PubMed

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

    2016-10-05

    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. Copyright © 2016 Elsevier B.V. All rights reserved.

  14. Disentangling atomic-layer-specific x-ray absorption spectra by Auger electron diffraction spectroscopy

    NASA Astrophysics Data System (ADS)

    Matsui, Fumihiko; Matsushita, Tomohiro; Kato, Yukako; Hashimoto, Mie; Daimon, Hiroshi

    2009-11-01

    In order to investigate the electronic and magnetic structures of each atomic layer at subsurface, we have proposed a new method, Auger electron diffraction spectroscopy, which is the combination of x-ray absorption spectroscopy (XAS) and Auger electron diffraction (AED) techniques. We have measured a series of Ni LMM AED patterns of the Ni film grown on Cu(001) surface for various thicknesses. Then we deduced a set of atomic-layer-specific AED patterns in a numerical way. Furthermore, we developed an algorithm to disentangle XANES spectra from different atomic layers using these atomic-layer-specific AED patterns. Surface and subsurface core level shift were determined for each atomic layer.

  15. Dynamics of intramolecular electron transfer reaction of FAD studied by magnetic field effects on transient absorption spectra.

    PubMed

    Murakami, Masaaki; Maeda, Kiminori; Arai, Tatsuo

    2005-07-07

    The kinetics of intermediates generated from intramolecular electron-transfer reaction by photo irradiation of the flavin adenine dinucleotide (FAD) molecule was studied by a magnetic field effect (MFE) on transient absorption (TA) spectra. Existence time of MFE and MFE action spectra have a strong dependence on the pH of solutions. The MFE action spectra have indicated the existence of interconversion between the radical pair and the cation form of the triplet excited state of flavin part. All rate constants of the triplet and the radical pair were determined by analysis of the MFE action spectra and decay kinetics of TA. The obtained values for the interconversion indicate that the formation of cation radical promotes the back electron-transfer reaction to the triplet excited state. Further, rate constants of spin relaxation and recombination have been studied by the time profiles of MFE at various pH. The drastic change of those two factors has been obtained and can be explained by SOC (spin-orbit coupling) induced back electron-transfer promoted by the formation of a stacking conformation at pH > 2.5.

  16. The absorption- and luminescence spectra of Mn3+ in beryl and vesuvianite

    NASA Astrophysics Data System (ADS)

    Czaja, Maria; Lisiecki, Radosław; Chrobak, Artur; Sitko, Rafał; Mazurak, Zbigniew

    2018-05-01

    The electron absorption-, photoluminescence- and electron paramagnetic-resonance spectra of Mn3+ in red beryl from Wah Wah Mountains (Utah USA) and of pink- and purple vesuvianite from Jeffrey Mine (Asbestos, Canada) were measured at room- and low temperatures. The crystal field stabilization energies are equal to 130.9 kJ/mol for the red beryl, and 151.5-158.0 and 168.0 kJ/mol for for the pink- and the purple vesuvianite, respectively. The red photoluminescence of Mn3+ was not intensive either at room- or at low temperatures. The high Mn content in the crystals caused the emergence of an additional emission band and short photoluminescence-decay lifetimes. The latter are only 183 μs for beryl and 17 μs for vesuvianite.

  17. The absorption- and luminescence spectra of Mn3+ in beryl and vesuvianite

    NASA Astrophysics Data System (ADS)

    Czaja, Maria; Lisiecki, Radosław; Chrobak, Artur; Sitko, Rafał; Mazurak, Zbigniew

    2017-12-01

    The electron absorption-, photoluminescence- and electron paramagnetic-resonance spectra of Mn3+ in red beryl from Wah Wah Mountains (Utah USA) and of pink- and purple vesuvianite from Jeffrey Mine (Asbestos, Canada) were measured at room- and low temperatures. The crystal field stabilization energies are equal to 130.9 kJ/mol for the red beryl, and 151.5-158.0 and 168.0 kJ/mol for for the pink- and the purple vesuvianite, respectively. The red photoluminescence of Mn3+ was not intensive either at room- or at low temperatures. The high Mn content in the crystals caused the emergence of an additional emission band and short photoluminescence-decay lifetimes. The latter are only 183 μs for beryl and 17 μs for vesuvianite.

  18. Interstellar lines in the spectra of four stars

    NASA Technical Reports Server (NTRS)

    Hobbs, L. M.

    1979-01-01

    Observations of optical interstellar absorption lines arising from Na I, K I, and/or Ca II are reported in the spectra of HD 72127, Iota(1) Sco, 102 Her, and 6 Cas. Line components showing strikingly large Ca II/Na I ratios are found toward HD 72127 and are verified for 102 Her. The absorption toward Iota(1) Sco and 6 Cas illustrates features of the local galactic distribution of interstellar gas.

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

    PubMed

    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. Copyright © 2015 Elsevier B.V. All rights reserved.

  20. Kinetics and its accompanying thermodynamics studies on simultaneous complexation of heterobimetallic neodymium (III) with zinc (II) and L-tryptophan in aquated DMF using 4f-4f absorption spectra.

    PubMed

    Huidrom, Bimola; Singh, N Rajmuhon

    2014-01-24

    The 4f-4f absorption spectra of the simultaneous heterobimetallic complexation of trivalent neodymium ion with l-tryptophan and divalent zinc ion in aquated DMF (50%, v/v) at pH 6.0 was recorded at the time interval of 1h. From the observed absorption spectra, the values of intensity parameters such as oscillator strength (P) and Judd-Ofelt intensity (Tλ) parameters, kinetics and thermodynamics parameters were evaluated. The rate constant increases with an increase in the temperature along with the oscillator strengths and Judd-Ofelt intensity parameters. The positive values of the change in the standard enthalpy (ΔH°) and entropy (ΔS°) indicate that the complexation is endothermic. The negative values of the change in the standard free energy (ΔG°) in the range from 293.15 K to 308.15 K, indicate that the reaction occurs spontaneously and hence the formation of heterobimetallic complex in the solution is favored kinetically and thermodynamically. Copyright © 2013 Elsevier B.V. All rights reserved.

  1. Kinetics and its accompanying thermodynamics studies on simultaneous complexation of heterobimetallic neodymium (III) with zinc (II) and L-tryptophan in aquated DMF using 4f-4f absorption spectra

    NASA Astrophysics Data System (ADS)

    Huidrom, Bimola; Rajmuhon Singh, N.

    2014-01-01

    The 4f-4f absorption spectra of the simultaneous heterobimetallic complexation of trivalent neodymium ion with L-tryptophan and divalent zinc ion in aquated DMF (50%, v/v) at pH 6.0 was recorded at the time interval of 1 h. From the observed absorption spectra, the values of intensity parameters such as oscillator strength (P) and Judd-Ofelt intensity (Tλ) parameters, kinetics and thermodynamics parameters were evaluated. The rate constant increases with an increase in the temperature along with the oscillator strengths and Judd-Ofelt intensity parameters. The positive values of the change in the standard enthalpy (ΔH°) and entropy (ΔS°) indicate that the complexation is endothermic. The negative values of the change in the standard free energy (ΔG°) in the range from 293.15 K to 308.15 K, indicate that the reaction occurs spontaneously and hence the formation of heterobimetallic complex in the solution is favored kinetically and thermodynamically.

  2. Electronic Absorption and MCD Spectra for Pd(AuPPh(3))(8)(2+), Pt(AuPPh(3))(8)(2+), and Related Platinum-Centered Gold Cluster Complexes.

    PubMed

    Adrowski, Michael J.; Mason, W. Roy

    1997-03-26

    Electronic absorption and 7.0 T magnetic circular dichroism (MCD) spectra in the UV-vis region, 1.6 to approximately 4.0 &mgr;m(-)(1) (1 &mgr;m(-)(1) = 10(4) cm(-)(1)) are reported for [Pd(AuPPh(3))(8)](NO(3))(2) and [Pt(AuPPh(3))(8)](NO(3))(2) in acetonitrile solutions at room temperature. The MCD spectra are better resolved than the absorption spectra and consist of both A and B terms. The spectra are interpreted in terms of D(4)(d)() skeletal geometry and MO's that are approximated by 5s and 6s orbitals for Pd and Pt/Au atoms, respectively. The lowest energy excited configurations and states are attributed to intraframework (IF) Au(8)(2+) transitions. Evidence is also presented for Pt 5d --> Au 6s transitions in the MCD spectra for Pt(AuPPh(3))(8)(2+). Acetonitrile solution absorption and MCD spectra for the related Pt-centered cluster complexes [Pt(CO)(AuPPh(3))(8)](NO(3))(2), [Pt(AuP(p-tolyl)(3))(8)](NO(3))(2), [Pt(CuCl)(AuPPh(3))(8)](NO(3))(2), [Pt(AgNO(3))(AuPPh(3))(8)](NO(3))(2), [Pt(Hg)(2)(AuPPh(3))(8)](NO(3))(2), [Pt(HgCl)(2)(AuPPh(3))(8)](BF(4))(2), and [Pt(HgNO(3))(2)(AuPPh(3))(8)](BF(4))(2) are also reported and interpreted within the context of the model developed for the M(AuPPh(3))(8)(2+) complexes.

  3. X-ray K-edge absorption spectra of Fe minerals and model compounds: II. EXAFS

    NASA Astrophysics Data System (ADS)

    Waychunas, Glenn A.; Brown, Gordon E.; Apted, Michael J.

    1986-01-01

    K-edge extended X-ray absorption fine structure (EXAFS) spectra of Fe in varying environments in a suite of well-characterized silicate and oxide minerals were collected using synchrotron radiation and analyzed using single scattering approximation theory to yield nearest neighbor Fe-O distances and coordination numbers. The partial inverse character of synthetic hercynite spinal was verified in this way. Comparison of the results from all samples with structural data from X-ray diffraction crystal structure refinements indicates that EXAFS-derived first neighbor distances are generally accurate to ±0.02 Å using only theoretically generated phase information, and may be improved over this if similar model compounds are used to determine EXAFS phase functions. Coordination numbers are accurate to ±20 percent and can be similarly improved using model compound EXAFS amplitude information. However, in particular cases the EXAFS-derived distances may be shortened, and the coordination number reduced, by the effects of static and thermal disorder or by partial overlap of the longer Fe-O first neighbor distances with second neighbor distances in the EXAFS structure function. In the former case the total information available in the EXAFS is limited by the disorder, while in the latter case more accurate results can in principle be obtained by multiple neighbor EXAFS analysis. The EXAFS and XANES spectra of Fe in Nain, Labrador osumulite and Lakeview, Oregon plagioclase are also analyzed as an example of the application of X-ray absorption spectroscopy to metal ion site occupation determination in minerals.

  4. Observing random walks of atoms in buffer gas through resonant light absorption

    NASA Astrophysics Data System (ADS)

    Aoki, Kenichiro; Mitsui, Takahisa

    2016-07-01

    Using resonant light absorption, random-walk motions of rubidium atoms in nitrogen buffer gas are observed directly. The transmitted light intensity through atomic vapor is measured, and its spectrum is obtained, down to orders of magnitude below the shot-noise level to detect fluctuations caused by atomic motions. To understand the measured spectra, the spectrum for atoms performing random walks in a Gaussian light beam is computed, and its analytical form is obtained. The spectrum has 1 /f2 (f is frequency) behavior at higher frequencies, crossing over to a different, but well-defined, behavior at lower frequencies. The properties of this theoretical spectrum agree excellently with the measured spectrum. This understanding also enables us to obtain the diffusion constant, the photon cross section of atoms in buffer gas, and the atomic number density from a single spectral measurement. We further discuss other possible applications of our experimental method and analysis.

  5. A search for formic acid in the upper troposphere - A tentative identification of the 1105-per cm nu-6 band Q branch in high-resolution balloon-borne solar absorption spectra

    NASA Technical Reports Server (NTRS)

    Goldman, A.; Murcray, F. H.; Murcray, D. G.; Rinsland, C. P.

    1984-01-01

    Infrared solar absorption spectra recorded at 0.02-per cm resolution during a balloon flight from Alamogordo, NM (33 deg N), on March 23, 1981, have been analyzed for the possible presence of absorption by formic acid (HCOOH). An absorption feature at 1105 per cm has been tentatively identified in upper tropospheric spectra as due to the nu-6 band Q branch. A preliminary analysis indicates a concentration of about 0.6 ppbv and 0.4 ppbv near 8 and 10 km, respectively.

  6. OSO-8 X-ray spectra of clusters of galaxies. 1. Observations of twenty clusters: Physical correlations

    NASA Technical Reports Server (NTRS)

    Mushotzky, R. F.; Serlemitsos, P. J.; Smith, B. W.; Boldt, E. A.; Holt, S. S.

    1978-01-01

    OSO-8 X-ray spectra from 2 to 20 keV were analyzed for 26 clusters of galaxies. Temperature, emission integrals, iron abundances, and low energy absorption measurements are given. Eight clusters have positive iron emission line detections at the 90% confidence level, and all twenty cluster spectra are consistent with Fe/H=0.000014 by number with the possible exception of Virgo. Physical correlations between X-ray spectral parameters and other cluster properties are examined. It is found that: (1) the X-ray temperature is approximately proportional to the square of the velocity dispersion of the galaxies; (2) the emission integral and therefore the bolometric X-ray luminosity is a strong function of the X-ray temperature; (3) the X-ray temperature and emission integral are better correlated with cluster central galaxy density than with richness; (4) temperature and emission integral are separately correlated with Rood-Sastry type; and (5) the fraction of galaxies which are spirals is correlated with the observed ram pressure in the cluster core.

  7. Precise Modelling of Telluric Features in Astronomical Spectra

    NASA Astrophysics Data System (ADS)

    Seifahrt, A.; Käufl, H. U.; Zängl, G.; Bean, J.; Richter, M.; Siebenmorgen, R.

    2010-12-01

    Ground-based astronomical observations suffer from the disturbing effects of the Earth's atmosphere. Oxygen, water vapour and a number of atmospheric trace gases absorb and emit light at discrete frequencies, shaping observing bands in the near- and mid-infrared and leaving their fingerprints - telluric absorption and emission lines - in astronomical spectra. The standard approach of removing the absorption lines is to observe a telluric standard star: a time-consuming and often imperfect solution. Alternatively, the spectral features of the Earth's atmosphere can be modelled using a radiative transfer code, often delivering a satisfying solution that removes these features without additional observations. In addition the model also provides a precise wavelength solution and an instrumental profile.

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

    NASA Astrophysics Data System (ADS)

    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.

  9. Calculation of the visible-UV absorption spectra of hydrogen sulfide, bisulfide, polysulfides, and As and Sb sulfides, in aqueous solution

    PubMed Central

    Tossell, JA

    2003-01-01

    Recently we showed that visible-UV spectra in aqueous solution can be accurately calculated for arsenic (III) bisulfides, such as As(SH)3, As(SH)2S- and their oligomers. The calculated lowest energy transitions for these species were diagnostic of their protonation and oligomerization state. We here extend these studies to As and Sb oxidation state III and v sulfides and to polysulfides Sn2-, n = 2–6, the bisulfide anion, SH-, hydrogen sulfide, H2S and the sulfanes, SnH2, n = 2–5. Many of these calculations are more difficult than those performed for the As(iii) bisulfides, since the As and Sb(v) species are more acidic and therefore exist as highly charged anions in neutral and basic solutions. In general, small and/or highly charged anions are more difficult to describe computationally than larger, monovalent anions or neutral molecules. We have used both Hartree-Fock based (CI Singles and Time-Dependent HF) and density functional based (TD B3LYP) techniques for the calculations of absorption energy and intensity and have used both explicit water molecules and a polarizable continuum to describe the effects of hydration. We correctly reproduce the general trends observed experimentally, with absorption energies increasing from polysulfides to As, Sb sulfides to SH- to H2S. As and Sb(v) species, both monomers and dimers, also absorb at characteristically higher energies than do the analogous As and Sb(III)species. There is also a small reduction in absorption energy from monomeric to dimeric species, for both As and Sb III and v. The polysufides, on the other hand, show no simple systematic changes in UV spectra with chain length, n, or with protonation state. Our results indicate that for the As and Sb sulfides, the oxidation state, degree of protonation and degree of oligomerization can all be determined from the visible-UV absorption spectrum. We have also calculated the aqueous phase energetics for the reaction of S8 with SH- to produce the polysulfides

  10. Molecfit: A general tool for telluric absorption correction. II. Quantitative evaluation on ESO-VLT/X-Shooterspectra

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

    Context. Absorption by molecules in the Earth's atmosphere strongly affects ground-based astronomical observations. The resulting absorption line strength and shape depend on the highly variable physical state of the atmosphere, i.e. pressure, temperature, and mixing ratio of the different molecules involved. Usually, supplementary observations of so-called telluric standard stars (TSS) are needed to correct for this effect, which is expensive in terms of telescope time. We have developed the software package molecfit to provide synthetic transmission spectra based on parameters obtained by fitting narrow ranges of the observed spectra of scientific objects. These spectra are calculated by means of the radiative transfer code LBLRTM and an atmospheric model. In this way, the telluric absorption correction for suitable objects can be performed without any additional calibration observations of TSS. Aims: We evaluate the quality of the telluric absorption correction using molecfit with a set of archival ESO-VLT/X-Shooter visible and near-infrared spectra. Methods: Thanks to the wavelength coverage from the U to the K band, X-Shooter is well suited to investigate the quality of the telluric absorption correction with respect to the observing conditions, the instrumental set-up, input parameters of the code, the signal-to-noise of the input spectrum, and the atmospheric profiles. These investigations are based on two figures of merit, Ioff and Ires, that describe the systematic offsets and the remaining small-scale residuals of the corrections. We also compare the quality of the telluric absorption correction achieved with molecfit to the classical method based on a telluric standard star. Results: The evaluation of the telluric correction with molecfit shows a convincing removal of atmospheric absorption features. The comparison with the classical method reveals that molecfit performs better because it is not prone to the bad continuum reconstruction, noise, and

  11. Characterization of radiation belt electron energy spectra from CRRES observations

    NASA Astrophysics Data System (ADS)

    Johnston, W. R.; Lindstrom, C. D.; Ginet, G. P.

    2010-12-01

    Energetic electrons in the outer radiation belt and the slot region exhibit a wide variety of energy spectral forms, more so than radiation belt protons. We characterize the spatial and temporal dependence of these forms using observations from the CRRES satellite Medium Electron Sensor A (MEA) and High-Energy Electron Fluxmeter (HEEF) instruments, together covering an energy range 0.15-8 MeV. Spectra were classified with two independent methods, data clustering and curve-fitting analyses, in each case defining categories represented by power law, exponential, and bump-on-tail (BOT) or other complex shapes. Both methods yielded similar results, with BOT, exponential, and power law spectra respectively dominating in the slot region, outer belt, and regions just beyond the outer belt. The transition from exponential to power law spectra occurs at higher L for lower magnetic latitude. The location of the transition from exponential to BOT spectra is highly correlated with the location of the plasmapause. In the slot region during the days following storm events, electron spectra were observed to evolve from exponential to BOT yielding differential flux minima at 350-650 keV and maxima at 1.5-2 MeV; such evolution has been attributed to energy-dependent losses from scattering by whistler hiss.

  12. AVIRIS spectra of California wetlands

    NASA Technical Reports Server (NTRS)

    Gross, Michael F.; Ustin, Susan L.; Klemas, Vytautas

    1988-01-01

    Spectral data gathered by the AVIRIS from wetlands in the Suisun Bay area of California on 13 October 1987 were analyzed. Spectra representing stands of numerous vegetation types (including Sesuvium verrucosum, Scirpus acutus and Scirpus californicus, Xanthium strumarium, Cynadon dactylon, and Distichlis spicata) and soil were isolated. Despite some defects in the data, it was possible to detect vegetation features such as differences in the location of the chlorophyll red absorption maximum. Also, differences in cover type spectra were evident in other spectral regions. It was not possible to determine if the observed features represent noise, variability in canopy architecture, or chemical constituents of leaves.

  13. Laboratory Measurements of Mass Specific Absorption Spectra for Suites of Black Carbon-like, Biomass Burning and Mineral Dust Aerosols

    NASA Astrophysics Data System (ADS)

    Radney, J.; Zangmeister, C.

    2017-12-01

    Light-absorbing atmospheric aerosols can be grouped into three categories: black carbon (BC), brown carbon (BrC) or mineral dust (MD). In many cases, the absorption of these species is best quantified using a mass-specific absorption cross section (MAC) since the particles are in the Rayleigh regime (BC) or optically thin (BrC and MD); notably, MAC values are both traceable to the SI and transferrable between photoacoustic spectroscopy and filter-based absorption measurements. Here, we present laboratory measurements of MAC for all three light-absorbing aerosol classes. Particles were size- and mass-selected using a differential mobility analyzer and aerosol particle mass analyzer, respectively, with absorption coefficients (αabs) and number concentrations (N) being measured by a broadband photoacoustic spectrometer and condensation particle counter, respectively. This suite of instrumentation allows for direct quantification of MAC from the measured parameters (MAC = αabs/Nmp). Further, the measurements contained > 8 data points spanning λ = 405 nm to 840 nm allowing for spectral curvatures (i.e. the Absorption Angstrom Exponent or AAE) to be fit from many data points versus the more common 2-point interpolations. For the carbonaceous, BC-like aerosols - five samples generated from flames, spark discharge soot (i.e. fullerene soot), graphene, reduced graphene oxide (rGO), and fullerene (C60) - we found: 1) measured MAC ranged between 2.4 m2 g-1 and 8.6 m2 g-1 at λ = 550 nm, 2) most AAEs ranged between 0.5 and 1.3; C60 AAE was 7.5 ± 0.9 and 3) MAC spectra were dependent on fuel type and formation conditions. For BrC particles generated from smoldering combustion of 3 hardwood (Oak, Hickory and Mesquite) and 3 softwood species (Western redcedar, Blue spruce and Baldcypress), we found: 1) median MAC values ranged from 1.4 x 10-2 m2 g-1 to 7.9 x 10-2 m2 g-1 at λ = 550 nm, 2) AAE values ranged between 3.5 and 6.2, and 3) Oak, Western redcedar and Blue spruce

  14. Chandra Observations of Associates of η Carinae. II. Spectra

    NASA Astrophysics Data System (ADS)

    Evans, Nancy Remage; Schlegel, Eric M.; Waldron, Wayne L.; Seward, Frederick D.; Krauss, Miriam I.; Nichols, Joy; Wolk, Scott J.

    2004-09-01

    The low-resolution X-ray spectra around η Car covering Trumpler 16 and part of Trumpler 14 have been extracted from a Chandra CCD ACIS image. Various analysis techniques have been applied to the spectra based on their count rates. The spectra with the greatest number of counts (HD 93162 = WR 25, HD 93129 AB, and HD 93250) have been fitted with a wind model, which uses several components with different temperatures and depths in the wind. Weaker spectra have been fitted with Raymond-Smith models. The weakest spectra are simply intercompared with strong spectra. In general, fits produce reasonable parameters based on knowledge of the extinction from optical studies and on the range of temperatures for high- and low-mass stars. Direct comparisons of spectra confirm the consistency of the fitting results and also hardness ratios for cases of unusually large extinction in the clusters. The spectra of the low-mass stars are harder than the more massive stars. Stars in the sequence evolving from the main sequence (HD 93250) through the system containing the O supergiant (HD 93129 AB) and then through the Wolf-Rayet stage (HD 93162), presumably ending in the extreme example of η Car, share the property of being unusually luminous and hard in X-rays. For these X-ray-luminous stars, their high mass and evolutionary status (from the very last stages of the main sequence and beyond) is the common feature. Their binary status is mixed, and their magnetic status is still uncertain. Based on observations made with the Chandra X-Ray Observatory.

  15. FSFE: Fake Spectra Flux Extractor

    NASA Astrophysics Data System (ADS)

    Bird, Simeon

    2017-10-01

    The fake spectra flux extractor generates simulated quasar absorption spectra from a particle or adaptive mesh-based hydrodynamic simulation. It is implemented as a python module. It can produce both hydrogen and metal line spectra, if the simulation includes metals. The cloudy table for metal ionization fractions is included. Unlike earlier spectral generation codes, it produces absorption from each particle close to the sight-line individually, rather than first producing an average density in each spectral pixel, thus substantially preserving more of the small-scale velocity structure of the gas. The code supports both Gadget (ascl:0003.001) and AREPO.

  16. Properties of low-redshift QSO absorption systems - QSO-galaxy pairs

    NASA Technical Reports Server (NTRS)

    Womble, Donna S.

    1993-01-01

    The chance proximity of QSOs and galaxies provides unique opportunities to probe the extent and content of gas in the foreground galaxies through evaluation of the incidence and strength of absorption lines in the spectra of the background QSOs. Recent results on the observed properties of these low-redshift, heavy-element absorption systems are summarized. These results are discussed in the context of the galaxy morphologies and environments and are briefly compared with Galactic absorption and with the inferred properties of higher-redshift QSO absorption systems.

  17. Thomson Thick X-Ray Absorption in a Broad Absorption Line Quasar, PG 0946+301.

    PubMed

    Mathur; Green; Arav; Brotherton; Crenshaw; deKool; Elvis; Goodrich; Hamann; Hines; Kashyap; Korista; Peterson; Shields; Shlosman; van Breugel W; Voit

    2000-04-20

    We present a deep ASCA observation of a broad absorption line quasar (BALQSO) PG 0946+301. The source was clearly detected in one of the gas imaging spectrometers, but not in any other detector. If BALQSOs have intrinsic X-ray spectra similar to normal radio-quiet quasars, our observations imply that there is Thomson thick X-ray absorption (NH greater, similar1024 cm-2) toward PG 0946+301. This is the largest column density estimated so far toward a BALQSO. The absorber must be at least partially ionized and may be responsible for attenuation in the optical and UV. If the Thomson optical depth toward BALQSOs is close to 1, as inferred here, then spectroscopy in hard X-rays with large telescopes like XMM would be feasible.

  18. DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

    DTIC Science & Technology

    2017-10-31

    of isolated molecules and that of bulk systems. DFT calculated absorption spectra represent quantitative estimates that can be correlated with...spectra, can be correlated with the presence of these hydrocarbons (see reference [1]). Accordingly, the molecular structure and IR absorption spectra of...associated with different types of ambient molecules, e.g., H2O, in order to apply background subtraction or spectral-signature- correlation algorithms

  19. Partitioning Ocean Wave Spectra Obtained from Radar Observations

    NASA Astrophysics Data System (ADS)

    Delaye, Lauriane; Vergely, Jean-Luc; Hauser, Daniele; Guitton, Gilles; Mouche, Alexis; Tison, Celine

    2016-08-01

    2D wave spectra of ocean waves can be partitioned into several wave components to better characterize the scene. We present here two methods of component detection: one based on watershed algorithm and the other based on a Bayesian approach. We tested both methods on a set of simulated SWIM data, the Ku-band real aperture radar embarked on the CFOSAT (China- France Oceanography Satellite) mission which launch is planned mid-2018. We present the results and the limits of both approaches and show that Bayesian method can also be applied to other kind of wave spectra observations as those obtained with the radar KuROS, an airborne radar wave spectrometer.

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

    NASA Astrophysics Data System (ADS)

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

    2014-01-01

    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.

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

    USGS Publications Warehouse

    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.

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

    USGS Publications Warehouse

    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.

  3. Are non-linearity effects of absorption important for MAX-DOAS observations?

    NASA Astrophysics Data System (ADS)

    Pukite, Janis; Wang, Yang; Wagner, Thomas

    2017-04-01

    For scattered light observations the absorption optical depth depends non-linearly on the trace gas concentrations if their absorption is strong. This is the case because the Beer-Lambert law is generally not applicable for scattered light measurements due to many (i.e. more than one) light paths contributing to the measurement. While in many cases a linear approximation can be made, for scenarios with strong absorption non-linear effects cannot always be neglected. This is especially the case for observation geometries with spatially extended and diffuse light paths, especially in satellite limb geometry but also for nadir measurements as well. Fortunately the effects of non-linear effects can be quantified by means of expanding the radiative transfer equation in a Taylor series with respect to the trace gas absorption coefficients. Herewith if necessary (1) the higher order absorption structures can be described as separate fit parameters in the DOAS fit and (2) the algorithm constraints of retrievals of VCDs and profiles can be improved by considering higher order sensitivity parameters. In this study we investigate the contribution of the higher order absorption structures for MAX-DOAS observation geometry for different atmospheric and ground properties (cloud and aerosol effects, trace gas amount, albedo) and geometry (different Sun and viewing angles).

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

    NASA Astrophysics Data System (ADS)

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

    2015-07-01

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

  5. Visible/near-infrared spectra and two-layer modeling of palagonite-coated Basalts

    USGS Publications Warehouse

    Johnson, J. R.; Grundy, W.M.

    2001-01-01

    Fine-grained dust coatings on Martian rocks and soils obscure underlying surfaces and hinder mineralogic interpretations of both remote sensing and in-situ observations. We investigate laboratory visible/near-infrared spectra of various thicknesses of palagonite coatings on basalt substrates. We develop a two-layer Hapke scattering model incorporating porosity, grain size, and derived absorption coefficients of palagonite and basalt that reproduces the observed spectra only when the single scattering particle phase function is varied with wavelength.

  6. Ultra-violet and visible absorption characterization of explosives by differential reflectometry.

    PubMed

    Dubroca, Thierry; Moyant, Kyle; Hummel, Rolf E

    2013-03-15

    This study presents some optical properties of TNT (2,4,6-trinitrotoluene), RDX, HMX and tetryl, specifically their absorption spectra as a function of concentration in various solvents in the ultraviolet and visible portion of the electromagnetic spectrum. We utilize a standoff explosives detection method, called differential reflectometry (DR). TNT was diluted in six different solvents (acetone, acetonitrile, ethanol, ethyl acetate, methanol, and toluene), which allowed for a direct comparison of absorption features over a wide range of concentrations. A line-shape analysis was adopted with great accuracy (R(2)>0.99) to model the absorption features of TNT in differential reflectivity spectra. We observed a blue shift in the pertinent absorption band with decreasing TNT concentration for all solvents. Moreover, using this technique, it was found that for all utilized solvents the concentration of TNT as well as of RDX, HMX, and tetryl, measured as a function of the transition wavelength of the ultra-violet absorption edge in differential reflectivity spectra shows three distinct regions. A model is presented to explain this behavior which is based on intermolecular hydrogen bonding of explosives molecules with themselves (or lack thereof) at different concentrations. Other intermolecular forces such as dipole-dipole interactions, London dispersion forces and π-stacking contribute to slight variations in the resulting spectra, which were determined to be rather insignificant in comparison to hydrogen bonding. The results are aimed towards a better understanding of the DR spectra of explosives energetic materials. Copyright © 2012 Elsevier B.V. All rights reserved.

  7. Comparison of sub-Doppler-width resonances in transmission and reflection spectra of micrometer-thick Cs vapor layers

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Krasteva, A., E-mail: anna0kr0stz@gmail.com; Cartaleva, S., E-mail: stefka-c@ie.bas.bg; Vartanyan, T., E-mail: tigran@vartanyan.com

    2016-03-25

    We report experimental study of resonance sign reversal at the hyperfine F{sub g} = 4 → F{sub e} = 5 transition on D{sub 2} line of {sup 133}Cs. Alkali vapors are confined in an optical cell with micrometric thickness. For circular polarization of the irradiating light, transmission and reflection spectra, recorded at different laser intensities and different temperature of alkali vapor, are studied and compared. At low laser intensity, in the transmission spectra we observe a narrow resonance of increased absorption (bright resonance) at the F{sub g} = 4 → F{sub e} = 5 transition, however in reflection spectra, recordedmore » at the same experimental conditions, this bright resonance transforms into a dark resonance of reduced absorption. A simple explanation is proposed in order to explain the observed difference between the transmission and reflection spectra.« less

  8. The influence of local electric fields on photoinduced absorption in dye-sensitized solar cells.

    PubMed

    Cappel, Ute B; Feldt, Sandra M; Schöneboom, Jan; Hagfeldt, Anders; Boschloo, Gerrit

    2010-07-07

    The dye-sensitized solar cell (DSC) challenges conventional photovoltaics with its potential for low-cost production and its flexibility in terms of color and design. Transient absorption spectroscopy is widely used to unravel the working mechanism of DSCs. A surprising, unexplained feature observed in these studies is an apparent bleach of the ground-state absorption of the dye, under conditions where the dye is in the ground state. Here, we demonstrate that this feature can be attributed to a change of the local electric field affecting the absorption spectrum of the dye, an effect related to the Stark effect first reported in 1913. We present a method for measuring the effect of an externally applied electric field on the absorption of dye monolayers adsorbed on flat TiO(2) substrates. The measured signal has the shape of the first derivative of the absorption spectra of the dyes and reverses sign along with the reversion of the direction of the change in dipole moment upon excitation relative to the TiO(2) surface. A very similar signal is observed in photoinduced absorption spectra of dye-sensitized TiO(2) electrodes under solar cell conditions, demonstrating that the electric field across the dye molecules changes upon illumination. This result has important implications for the analysis of transient absorption spectra of DSCs and other molecular optoelectronic devices and challenges the interpretation of many previously published results.

  9. OSO 8 X-ray spectra of clusters of galaxies. I - Observations of twenty clusters: Physical correlations

    NASA Technical Reports Server (NTRS)

    Mushotzky, R. F.; Serlemitsos, P. J.; Boldt, E. A.; Holt, S. S.; Smith, B. W.

    1978-01-01

    OSO 8 X-ray spectra from 2 to 20 keV have been analyzed for 26 clusters of galaxies. For 20 clusters temperatures, emission integrals, iron abundances, and low-energy absorption measurements are presented. The data give, in general, better fits to thermal bremsstrahlung than to power-law models. Eight clusters have positive iron emission-line detections at the 90% confidence level, and all 20 cluster spectra are consistent with Fe/H = 0.000014 by number with the possible exception of Virgo. Thus it is confirmed that X-ray emission in this energy band is predominantly thermal radiation from hot intracluster gas rather than inverse Compton radiation. Physical correlations between X-ray spectral parameters and other cluster properties are examined. It is found that (1) the X-ray temperature is approximately proportional to the square of the velocity dispersion of the galaxies; (2) the emission integral is a strong function of the X-ray temperature; (3) the X-ray temperature and emission integral are better correlated with cluster central-galaxy density than with richness; and (4) the fraction of galaxies which are spirals is correlated with the observed ram pressure in the cluster core.

  10. Use of Isobestic and Isoemission Points in Absorption and Luminescence Spectra for Study of the Transformation of Radiation Defects in Lithium Fluoride

    NASA Astrophysics Data System (ADS)

    Voitovich, A. P.; Kalinov, V. S.; Stupak, A. P.; Runets, L. P.

    2015-03-01

    Isobestic and isoemission points are recorded in the combined absorption and luminescence spectra of two types of radiation defects involved in complex processes consisting of several simultaneous parallel and sequential reactions. These points are observed if a constant sum of two terms, each formed by the product of the concentration of the corresponding defect and a characteristic integral coefficient associated with it, is conserved. The complicated processes involved in the transformation of radiation defects in lithium fluoride are studied using these points. It is found that the ratio of the changes in the concentrations of one of the components and the reaction product remains constant in the course of several simultaneous reactions.

  11. Optical absorption and emission bands of Tm 3+ ions in calcium niobium gallium garnet crystal

    NASA Astrophysics Data System (ADS)

    Tsuboi, Taiju; Tanigawa, Masayuki; Shimamura, Kiyoshi

    2000-12-01

    Absorption spectra of Tm 3+ ions in Ca 3Nb 1.6875Ga 3.1875O 12 (CNGG) crystal have been investigated at various temperatures between 15 and 296 K. Luminescence spectra in a spectral region of 400-1750 nm are investigated under excitation into various excited states of Tm 3+ and the conduction band of CNGG at room temperature. The absorption and emission bands of Tm 3+ in CNGG are observed to be broader than those observed in other Tm 3+-doped crystals such as LiNbO 3. This is due to the disordered structure of CNGG. From the temperature dependence of absorption spectra, five Stark levels are derived for the 3H 6 ground state. The highest Stark level is found to be 351 cm -1 above the ground level. It is suggested that the low efficiency of the 2.02 μm lasing at room temperature is due to the narrow splitting of the Stark levels.

  12. Ultraviolet Spectra of Two Magnetic White Dwarfs and Ultraviolet Spectra of Subluminous Objects Found in the Kiso Schmidt Survey

    NASA Technical Reports Server (NTRS)

    Wegner, Gary A.

    1987-01-01

    Low resolution International Ultraviolet Explorer (IUE) spectroscopic observations of two magnetic white dwarfs BPM25114 and K813-14 were obtained using both the SWP and LWP cameras. The first object has an observed magnetic field of 4 x 10(7) Gauss and the second has one of 3 x 10(7) Gauss. Both objects have overall spectral energy distributions appropriate for cool DA white dwarfs with T(eff) near 10,000 K and accordingly show strong lambda lambda 1400 and 1600 absorption in their spectra. Compared to non-magnetic DA white dwarfs of comparable effective temperature, there are some differences in the profiles, presumably produced by the magnetic fields in these objects. In addition, the ultraviolet spectra of a number of hot subluminous stars in the Kiso Schmidt survey were observed.

  13. Operando Soft X-ray Absorption Spectroscopic Study on a Solid Oxide Fuel Cell Cathode during Electrochemical Oxygen Reduction.

    PubMed

    Nakamura, Takashi; Oike, Ryo; Kimura, Yuta; Tamenori, Yusuke; Kawada, Tatsuya; Amezawa, Koji

    2017-05-09

    An operando soft X-ray absorption spectroscopic technique, which enabled the analysis of the electronic structures of the electrode materials at elevated temperature in a controlled atmosphere and electrochemical polarization, was established and its availability was demonstrated by investigating the electronic structural changes of an La 2 NiO 4+δ dense-film electrode during an electrochemical oxygen reduction reaction. Clear O K-edge and Ni L-edge X-ray absorption spectra could be obtained below 773 K under an atmospheric pressure of 100 ppm O 2 /He, 0.1 % O 2 /He, and 1 % O 2 /He gas mixtures. Considerable spectral changes were observed in the O K-edge X-ray absorption spectra upon changing the PO2 and application of electrical potential, whereas only small spectral changes were observed in Ni L-edge X-ray absorption spectra. A pre-edge peak of the O K-edge X-ray absorption spectra, which reflects the unoccupied partial density of states of Ni 3d-O 2p hybridization, increased or decreased with cathodic or anodic polarization, respectively. The electronic structural changes of the outermost orbital of the electrode material due to electrochemical polarization were successfully confirmed by the operando X-ray absorption spectroscopic technique developed in this study. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Observations of explosion generated PcP spectra at near-normal incidence

    NASA Astrophysics Data System (ADS)

    Niazi, Mansour; McLaughlin, Keith L.

    1987-10-01

    Short period recordings of PcP at the SRO station ANTO have been observed at epicentral distance of 13.5° from presumed underground explosions in western Kazahk, USSR. The core reflections are narrow band (0.6 to 2.4 Hz), short duration (3 sec) signals. Comparison of these near normally incident reflections to P waveforms observed at greater distances reveals that the PcP spectra are peaked with respect to the more representative P-wave spectra. The 1.2 Hz spectral peak is also observed for PcP waves recorded at 50 degrees. Corrections for frequency independent mantle Q attnuation models only increase the high frequency deficiency of the PcP spectra at frequencies above 1.2 Hz. A plausible explanation calls for finer structural features of core-mantle boundary (CMB) than hitherto suggested. The influence of small scale lateral heterogeneities, however, cannot be completely ruled out. (Mantle-core boundary, near normal PcP reflection.)

  15. Comparison of visible and near-infrared reflectance spectra of CM2 carbonaceous chondrites and primitive asteroids

    NASA Technical Reports Server (NTRS)

    Vilas, F.; Hiroi, T.; Zolensky, M. E.

    1993-01-01

    Spectra of primitive asteroids (defined as C, P, and D classes and associated subclasses) were compared to the limited number of spectra of CM2 carbonaceous chondrites. An absorption feature located at 0.7 microns attributed to an Fe(+2) - Fe(+3) charge transfer absorption in iron oxides in phyllosilicates is apparent in some of the CM2 carbonaceous chondrite spectra and many of the asteroid spectra. Sawyer found a correlation between the area of the 0.7 micron feature and the mean semimajor axis of the asteroids. Spectra of a larger sample of carbonaceous chondrites, including 7 CM2 chondrites, covering a spectral interval of 0.30-2.5 microns were recently obtained using the Relab instrument at Brown University. These spectra were compared with spectrophotometric asteroid observations in a separate abstract. Those spectra of CM2 chondrites were isolated into the UV, visible and near-infrared spectral regions in order to compare them with high-quality narrowband reflectance spectra.

  16. Absorption spectra and optical transitions in InAs/GaAs self-assembled quantum dots

    NASA Astrophysics Data System (ADS)

    Cusack, M. A.; Briddon, P. R.; Jaros, M.

    1997-08-01

    We have applied the multiband effective mass/valence force field method to the calculation of optical transitions and absorption spectra in InAs/GaAs self-organized dots of different sizes. We have found that the apparently conflicting assignments of luminescence features to optical transitions in different experiments are in fact entirely compatible with each other. Whether the optical signature of a dot is constructed from transitions between states of the same quantum numbers, or via additional processes between the ground conduction state and a low-lying valence state depends on the aspect ratio of the quantum dot radius and height. The states involved can be predicted from a simple particle in a rigid rectangular box model.

  17. C IV broad absorption line variability in QSO spectra from SDSS surveys

    NASA Astrophysics Data System (ADS)

    De Cicco, Demetra; Brandt, William N.; Grier, Catherine J.; Paolillo, Maurizio

    2017-12-01

    Broad absorption lines (BALs) in the spectra of quasi-stellar objects (QSOs) are thought to arise from outflowing winds along our line of sight; winds, in turn, are thought to originate from the accretion disk, in the very surroundings of the central supermassive black hole (SMBH), and they likely affect the accretion process onto the SMBH, as well as galaxy evolution. BALs can exhibit variability on timescales typically ranging from months to years. We analyze such variability and, in particular, BAL disappearance, with the aim of investigating QSO physics and structure. We search for disappearing C IV BALs in the spectra of 1319 QSOs from different programs from the Sloan Digital Sky Survey (SDSS); the analyzed time span covers 0.28-4.9 yr (rest frame), and the source redshifts are in the range 1.68-4.27. This is to date the largest sample ever used for such a study. We find 67 sources (5.1_{-0.6}^{+0.7}% of the sample) with 73 disappearing BALs in total (3.9_{-0.5}^{+0.5}% of the total number of C IV BALs detected; some sources have more than one BAL that disappears). We compare the sample of disappearing BALs to the whole sample of BALs, and investigate the correlation in the variability of multiple troughs in the same spectrum. We also derive estimates of the average lifetime of a BAL trough and of the BAL phase along our line of sight.

  18. Absorption spectra of 4f electron transitions of neodymium and erbium with 8-hydroxyquinoline-5-sulphonic acid and diethylamine systems and its analytical application

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang Naixing; Qi Ping

    1992-06-01

    In this paper the absorption spectra of 4f electron transitions of the systems of neodymium and erbium with 8-hydroxyquinoline-5-sulphonic acid and diethylamine have been studied by normal and third-derivative spectrophotometry. Their molar absorptivities are 80 1.mol{sup {minus}1}.cm{sup {minus}1} for neodymium and 65 1.mol{sup {minus}1}.cm{sup {minus}1} for erbium. Use of the third-derivative spectra, eliminates the interference by other rare earths and increases the sensitivity for Nd and Er. The derivative molar absorptivities are 390 1.mol{sup {minus}1}.cm{sup {minus}1} for Nd and 367 1.mol{sup {minus}1}.cm{sup {minus}1} for Er. The calibration graphs were linear up to 11.8 {mu}g/ml of Nd and 12.3 {mu}g/ml ofmore » Er, respectively. The relative standard deviations evaluated from eleven independent determinations of 7.2 {mu}g/ml (for Nd) and 8.3 {mu}g/ml (for Er) are 1.3% and 1.4%, respectively. The detection limits are 0.2 {mu}g/ml for Nd and 0.3 {mu}g/ml for Er. The method has been developed for determining those two elements in mixture of lanthanides by means of the third-derivative spectra and the analytical results obtained are satisfactory.« less

  19. A model for gravity-wave spectra observed by Doppler sounding systems

    NASA Technical Reports Server (NTRS)

    Vanzandt, T. E.

    1986-01-01

    A model for Mesosphere - Stratosphere - Troposphere (MST) radar spectra is developed following the formalism presented by Pinkel (1981). Expressions for the one-dimensional spectra of radial velocity versus frequency and versus radial wave number are presented. Their dependence on the parameters of the gravity-wave spectrum and on the experimental parameters, radar zenith angle and averaging time are described and the conditions for critical tests of the gravity-wave hypothesis are discussed. The model spectra is compared with spectra observed in the Arctic summer mesosphere by the Poker Flat radar. This model applies to any monostatic Doppler sounding system, including MST radar, Doppler lidar and Doppler sonar in the atmosphere, and Doppler sonar in the ocean.

  20. The laser desorption/laser ionization mass spectra of some anti-inflammatory drugs

    NASA Astrophysics Data System (ADS)

    Milnes, John; Rogers, Kevin; Jones, Sian; Gormally, John

    1994-03-01

    The IR laser desorption/ultraviolet laser ionization time-of-flight mass spectra are reported for the anti-inflammatory drugs indomethacin, acemetacin, ibuprofen, flurbiprofen, diflunisal and mefenamic acid. It is found that the six compounds can be readily ionized by two photon absorption at a fixed wavelength of 266 nm. Mass spectra have been obtained under conditions of high ionizing irradiance and the observed fragmentation behaviour is discussed.

  1. Constraining the variation of the fine-structure constant with observations of narrow quasar absorption lines

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Songaila, A.; Cowie, L. L., E-mail: acowie@ifa.hawaii.edu

    2014-10-01

    The unequivocal demonstration of temporal or spatial variability in a fundamental constant of nature would be of enormous significance. Recent attempts to measure the variability of the fine-structure constant α over cosmological time, using high-resolution spectra of high-redshift quasars observed with 10 m class telescopes, have produced conflicting results. We use the many multiplet (MM) method with Mg II and Fe II lines on very high signal-to-noise, high-resolution (R = 72, 000) Keck HIRES spectra of eight narrow quasar absorption systems. We consider both systematic uncertainties in spectrograph wavelength calibration and also velocity offsets introduced by complex velocity structure inmore » even apparently simple and weak narrow lines and analyze their effect on claimed variations in α. We find no significant change in α, Δα/α = (0.43 ± 0.34) × 10{sup –5}, in the redshift range z = 0.7-1.5, where this includes both statistical and systematic errors. We also show that the scatter in measurements of Δα/α arising from absorption line structure can be considerably larger than assigned statistical errors even for apparently simple and narrow absorption systems. We find a null result of Δα/α = (– 0.59 ± 0.55) × 10{sup –5} in a system at z = 1.7382 using lines of Cr II, Zn II, and Mn II, whereas using Cr II and Zn II lines in a system at z = 1.6614 we find a systematic velocity trend that, if interpreted as a shift in α, would correspond to Δα/α = (1.88 ± 0.47) × 10{sup –5}, where both results include both statistical and systematic errors. This latter result is almost certainly caused by varying ionic abundances in subcomponents of the line: using Mn II, Ni II, and Cr II in the analysis changes the result to Δα/α = (– 0.47 ± 0.53) × 10{sup –5}. Combining the Mg II and Fe II results with estimates based on Mn II, Ni II, and Cr II gives Δα/α = (– 0.01 ± 0.26) × 10{sup –5}. We conclude that spectroscopic measurements

  2. Synergic use of TOMS and Aeronet Observations for Characterization of Aerosol Absorption

    NASA Technical Reports Server (NTRS)

    Torres, O.; Bhartia, P. K.; Dubovik, O.; Holben, B.; Siniuk, A.

    2003-01-01

    The role of aerosol absorption on the radiative transfer balance of the earth-atmosphere system is one of the largest sources of uncertainty in the analysis of global climate change. Global measurements of aerosol single scattering albedo are, therefore, necessary to properly assess the radiative forcing effect of aerosols. Remote sensing of aerosol absorption is currently carried out using both ground (Aerosol Robotic Network) and space (Total Ozone Mapping Spectrometer) based observations. The satellite technique uses measurements of backscattered near ultraviolet radiation. Carbonaceous aerosols, resulting from the combustion of biomass, are one of the most predominant absorbing aerosol types in the atmosphere. In this presentation, TOMS and AERONET retrievals of single scattering albedo of carbonaceous aerosols, are compared for different environmental conditions: agriculture related biomass burning in South America and Africa and peat fires in Eastern Europe. The AERONET and TOMS derived aerosol absorption information are in good quantitative agreement. The most absorbing smoke is detected over the African Savanna. Aerosol absorption over the Brazilian rain forest is less absorbing. Absorption by aerosol particles resulting from peat fires in Eastern Europe is weaker than the absorption measured in Africa and South America. This analysis shows that the near UV satellite method of aerosol absorption characterization has the sensitivity to distinguish different levels of aerosol absorption. The analysis of the combined AERONET-TOMS observations shows a high degree of synergy between satellite and ground based observations.

  3. Infrared Measurements of Atmospheric Ethane (C2H6) From Aircraft and Ground-Based Solar Absorption Spectra in the 3000/ cm Region

    NASA Technical Reports Server (NTRS)

    Coffey, M. T.; Mankin, W. G.; Goldman, A.; Rinsland, C. P.; Harvey, G. A.; Devi, V. Malathy; Stokes, G. M.

    1985-01-01

    A number or prominent Q-branches or the upsilon(sub 7) band or C2H6 have been identified near 3000/ cm in aircraft and ground-based infrared solar absorption spectra. The aircraft spectra provide the column amount above 12 km at various altitudes. The column amount is strongly correlated with tropopause height and can be described by a constant mixing ratio of 0.46 ppbv in the upper troposphere and a mixing ratio scale height of 3.9 km above the tropopause. The, ground-based spectra yield a column of 9.0 x 10(exp 15) molecules/sq cm above 2.1 km; combining these results implies a tropospheric mixing ratio of approximately 0.63 ppbv.

  4. Infrared measurements of atmospheric ethane (C2H6) from aircraft and ground-based solar absorption spectra in the 3000/cm region

    NASA Technical Reports Server (NTRS)

    Coffey, M. T.; Mankin, W. G.; Goldman, A.; Rinsland, C. P.; Harvey, G. A.; Devi, V. M.; Stokes, G. M.

    1985-01-01

    A number of prominent Q-branches of the nu-7 band of C2H6 have been identified near 3000/cm in aircraft and ground-based infrared solar absorption spectra. The aircraft spectra provide the column amount above 12 km at various altitudes. The column amount is strongly correlated with tropopause height and can be described by a constant mixing ratio of 0.46 ppbv in the upper troposphere and a mixing ratio scale height of 3.9 km above the tropopause. The ground-based spectra yield a column of 9.0 x 10 to the 15th molecules/sq cm above 2.1 km; combining these results implies a tropospheric mixing ratio of approximately 0.63 ppbv.

  5. Observation of Reverse Saturable Absorption of an X-ray Laser

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Cho, B. I.; Cho, M. S.; Kim, M.

    A nonlinear absorber in which the excited state absorption is larger than the ground state can undergo a process called reverse saturable absorption. It is a well-known phenomenon in laser physics in the optical regime, but is more difficult to generate in the x-ray regime, where fast nonradiative core electron transitions typically dominate the population kinetics during light matter interactions. Here, we report the first observation of decreasing x-ray transmission in a solid target pumped by intense x-ray free electron laser pulses. The measurement has been made below the K-absorption edge of aluminum, and the x-ray intensity ranges are 10more » 16 –10 17 W=cm 2. It has been confirmed by collisional radiative population kinetic calculations, underscoring the fast spectral modulation of the x-ray pulses and charge states relevant to the absorption and transmission of x-ray photons. The processes shown through detailed simulations are consistent with reverse saturable absorption, which would be the first observation of this phenomena in the x-ray regime. These light matter interactions provide a unique opportunity to investigate optical transport properties in the extreme state of matters, as well as affording the potential to regulate ultrafast x-ray freeelectron laser pulses.« less

  6. Observation of Reverse Saturable Absorption of an X-ray Laser

    DOE PAGES

    Cho, B. I.; Cho, M. S.; Kim, M.; ...

    2017-08-16

    A nonlinear absorber in which the excited state absorption is larger than the ground state can undergo a process called reverse saturable absorption. It is a well-known phenomenon in laser physics in the optical regime, but is more difficult to generate in the x-ray regime, where fast nonradiative core electron transitions typically dominate the population kinetics during light matter interactions. Here, we report the first observation of decreasing x-ray transmission in a solid target pumped by intense x-ray free electron laser pulses. The measurement has been made below the K-absorption edge of aluminum, and the x-ray intensity ranges are 10more » 16 –10 17 W=cm 2. It has been confirmed by collisional radiative population kinetic calculations, underscoring the fast spectral modulation of the x-ray pulses and charge states relevant to the absorption and transmission of x-ray photons. The processes shown through detailed simulations are consistent with reverse saturable absorption, which would be the first observation of this phenomena in the x-ray regime. These light matter interactions provide a unique opportunity to investigate optical transport properties in the extreme state of matters, as well as affording the potential to regulate ultrafast x-ray freeelectron laser pulses.« less

  7. THEORETICAL TRANSIT SPECTRA FOR GJ 1214b AND OTHER 'SUPER-EARTHS'

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Howe, Alex R.; Burrows, Adam S., E-mail: arhowe@astro.princeton.edu, E-mail: burrows@astro.princeton.edu

    2012-09-10

    We present new calculations of transit spectra of super-Earths that allow for atmospheres with arbitrary proportions of common molecular species and haze. We test this method with generic spectra, reproducing the expected systematics and absorption features, then apply it to the nearby super-Earth GJ 1214b, which has produced conflicting observational data, leaving the questions of a hydrogen-rich versus hydrogen-poor atmosphere and the water content of the atmosphere ambiguous. We present representative transit spectra for a range of classes of atmosphere models for GJ 1214b. Our analysis supports a hydrogen-rich atmosphere with a cloud or haze layer, although a hydrogen-poor modelmore » with {approx}<10% water is not ruled out. Several classes of models are ruled out, however, including hydrogen-rich atmospheres with no haze, hydrogen-rich atmospheres with a haze of {approx}0.01 {mu}m tholin particles, and hydrogen-poor atmospheres with major sources of absorption other than water. We propose an observational test to distinguish hydrogen-rich from hydrogen-poor atmospheres. Finally, we provide a library of theoretical transit spectra for super-Earths with a broad range of parameters to facilitate future comparison with anticipated data.« less

  8. Complex polarization propagator approach in the restricted open-shell, self-consistent field approximation: the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine.

    PubMed

    Linares, Mathieu; Stafström, Sven; Rinkevicius, Zilvinas; Ågren, Hans; Norman, Patrick

    2011-05-12

    A presentation of the complex polarization propagator in the restricted open-shell self-consistent field approximation is given. It rests on a formulation of a resonant-convergent, first-order polarization propagator approach that makes it possible to directly calculate the X-ray absorption cross section at a particular frequency without explicitly addressing the excited states. The quality of the predicted X-ray spectra relates only to the type of density functional applied without any separate treatment of dynamical relaxation effects. The method is applied to the calculation of the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine. Comparison is made between the spectra of the radicals and those of the corresponding cations and anions to assess the effect of the increase of electron charge in the frontier orbital. The method offers the possibility for unique assignment of symmetry-independent atoms. The overall excellent spectral agreement motivates the application of the method as a routine precise tool for analyzing X-ray absorption of large systems of technological interest.

  9. Observations of the interstellar medium with IUE

    NASA Technical Reports Server (NTRS)

    Jenkins, E. B.

    1981-01-01

    Limitations of the International Ultraviolet Explorer (IUE) are discussed, as well as improved powers of research in these areas: (1) Si and C IV doublet absorptions in the high dispersion stellar spectra of distant stars; (2) observation of spectra outside the galactic plans; (3) high velocity gas.

  10. Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.

    PubMed

    Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

    2014-09-28

    The metal L-edge (2p → 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of medium-sized systems without any symmetry constraints. Here, the applicability of the method is tested in detail by simulating three ferric (3d(5)) model systems with well-known electronic structure, viz., atomic Fe(3+), high-spin [FeCl6](3-) with ligand donor bonding, and low-spin [Fe(CN)6](3-) that also has metal backbonding. For these systems, the performance of the core RAS method, which does not require any system-dependent parameters, is comparable to that of the commonly used semi-empirical charge-transfer multiplet model. It handles orbitally degenerate ground states, accurately describes metal-ligand interactions, and includes both single and multiple excitations. The results are sensitive to the choice of orbitals in the active space and this sensitivity can be used to assign spectral features. A method has also been developed to analyze the calculated X-ray spectra using a chemically intuitive molecular orbital picture.

  11. Infrared absorption spectra of N(CxF2x+1)3, x = 2-5 perfluoroamines

    NASA Astrophysics Data System (ADS)

    Bernard, François; Papanastasiou, Dimitrios K.; Papadimitriou, Vassileios C.; Burkholder, James B.

    2018-05-01

    Infrared absorption spectra of the perfluoroamines (N(C2F5)3, N(C3F7)3, N(C4F9)3, and N(C5F11)3) were measured over the 500-4000 cm-1 spectral region at 294 K using Fourier transform infrared (FTIR) spectroscopy at 1 cm-1 resolution. Spectral measurements were performed using static measurements of dilute perfluoroamines mixtures and by infusion of the pure compound into a calibrated gas flow. The perfluoroamines absorb strongly in the "atmospheric window" with integrated band strengths (10-17 cm2 molecule-1 cm-1) between 570 and 1500 cm-1 of 59.9, 74.9, 88.9, and 98.7 for N(C2F5)3, N(C3F7)3, N(C4F9)3, and N(C5F11)3, respectively. Radiative efficiencies (RE) for the perfluoroamines were estimated to be 0.61, 0.75, 0.87, and 0.95 W m-2 ppb-1 for atmospherically well-mixed conditions and including a +10% stratospheric temperature correction for N(C2F5)3, N(C3F7)3, N(C4F9)3, and N(C5F11)3, respectively. Theoretical calculations of the perfluoroamines were performed at the B97-1/6-311++G(2df,2p) level of theory and optimized perfluoroamine geometries, vibrational band positions, and band strengths are reported. The theoretically calculated infrared spectra are in good agreement with the experimental spectra, while comparison of individual bands was not attempted due to the significant overlap of vibrational bands in the experimental spectra.

  12. Substituent and solvent effects on electronic spectra of some substituted phenoxyacetic acids.

    PubMed

    Shanthi, M; Kabilan, S

    2007-06-01

    The effects of substituents and solvents have been studied through the absorption spectra of nearly 19 para- and ortho-substituted phenoxyacetic acids in the range of 200-400 nm. The effects of substituent on the absorption spectra of compounds under present investigation are interpreted by correlation of absorption frequencies with simple and extended Hammett equations. Effect of solvent polarity and hydrogen bonding on the absorption spectra are interpreted by means of Kamlet equation and the results are discussed.

  13. Substituent and solvent effects on electronic spectra of some substituted phenoxyacetic acids

    NASA Astrophysics Data System (ADS)

    Shanthi, M.; Kabilan, S.

    2007-06-01

    The effects of substituents and solvents have been studied through the absorption spectra of nearly 19 para- and ortho-substituted phenoxyacetic acids in the range of 200-400 nm. The effects of substituent on the absorption spectra of compounds under present investigation are interpreted by correlation of absorption frequencies with simple and extended Hammett equations. Effect of solvent polarity and hydrogen bonding on the absorption spectra are interpreted by means of Kamlet equation and the results are discussed.

  14. Simulation of X-ray absorption spectra with orthogonality constrained density functional theory.

    PubMed

    Derricotte, Wallace D; Evangelista, Francesco A

    2015-06-14

    Orthogonality constrained density functional theory (OCDFT) [F. A. Evangelista, P. Shushkov and J. C. Tully, J. Phys. Chem. A, 2013, 117, 7378] is a variational time-independent approach for the computation of electronic excited states. In this work we extend OCDFT to compute core-excited states and generalize the original formalism to determine multiple excited states. Benchmark computations on a set of 13 small molecules and 40 excited states show that unshifted OCDFT/B3LYP excitation energies have a mean absolute error of 1.0 eV. Contrary to time-dependent DFT, OCDFT excitation energies for first- and second-row elements are computed with near-uniform accuracy. OCDFT core excitation energies are insensitive to the choice of the functional and the amount of Hartree-Fock exchange. We show that OCDFT is a powerful tool for the assignment of X-ray absorption spectra of large molecules by simulating the gas-phase near-edge spectrum of adenine and thymine.

  15. Reverse-Engineering Laboratory Astrophysics: Oxygen Inner-shell Absorption in the ISM

    NASA Technical Reports Server (NTRS)

    Garcia, J.; Gatuzz, E.; Kallman, T. R.; Mendoza, C.; Gorczyca, T. W.

    2017-01-01

    The modeling of X-ray spectra from photoionized astrophysical plasmas has been significantly improved due to recent advancements in the theoretical and numerical frameworks, as well as a consolidated and reliable atomic database of inner-shell transitions for all the relevant ions. We discuss these developments and the current state of X-ray spectral modeling in the context of oxygen cold absorption in the interstellar medium (ISM). Unconventionally, we use high-resolution astrophysical observations to accurately determine line positions, and adjust the theoretical models for a comprehensive interpretation of the observed X-ray spectra. This approach has brought to light standing discrepancies in the neutral oxygen absorption-line positions determined from observations and laboratory measurements. We give an overview of our current efforts to devise a definitive model of oxygen photoabsorption that can help to resolve the existing controversy regarding ISM atomic and molecular fractions.

  16. Reverse-engineering laboratory astrophysics: Oxygen inner-shell absorption in the ISM

    NASA Astrophysics Data System (ADS)

    García, J.; Gatuzz, E.; Kallman, T. R.; Mendoza, C.; Gorczyca, T. W.

    2017-03-01

    The modeling of X-ray spectra from photoionized astrophysical plasmas has been significantly improved due to recent advancements in the theoretical and numerical frameworks, as well as a consolidated and reliable atomic database of inner-shell transitions for all the relevant ions. We discuss these developments and the current state of X-ray spectral modeling in the context of oxygen cold absorption in the interstellar medium (ISM). Unconventionally, we use high-resolution astrophysical observations to accurately determine line positions, and adjust the theoretical models for a comprehensive interpretation of the observed X-ray spectra. This approach has brought to light standing discrepancies in the neutral oxygen absorption-line positions determined from observations and laboratory measurements. We give an overview of our current efforts to devise a definitive model of oxygen photoabsorption that can help to resolve the existing controversy regarding ISM atomic and molecular fractions.

  17. Circular dichroism and optical absorption spectra of mononuclear and trinuclear chiral Cu(II) amino-alcohol coordinated compounds: A combined theoretical and experimental study

    NASA Astrophysics Data System (ADS)

    Valencia, Israel; Ávila-Torres, Yenny; Barba-Behrens, Norah; Garzón, Ignacio L.

    2015-04-01

    Studies on the physicochemical properties of biomimetic compounds of multicopper oxidases are fundamental to understand their reaction mechanisms and catalytic behavior. In this work, electronic, optical, and chiroptical properties of copper(II) complexes with amino-alcohol chiral ligands are theoretically studied by means of time-dependent density functional theory. The calculated absorption and circular dichroism spectra are compared with experimental measurements of these spectra for an uncoordinated pseudoephedrine derivative, as well as for the corresponding mononuclear and trinuclear copper(II)-coordinated complexes. This comparison is useful to gain insights into their electronic structure, optical absorption and optical activity. The optical absorption and circular dichroism bands of the pseudoephedrine derivative are located in the UV-region. They are mainly due to transitions originated from n to π anti-bonding orbitals of the alcohol and amino groups, as well as from π bonding to π anti-bonding orbitals of carboxyl and phenyl groups. In the case of the mononuclear and trinuclear compounds, additional signals in the visible spectral region are present. In both systems, the origin of these bands is due to charge transfer from ligand to metal and d-d transitions.

  18. Charge-transfer optical absorption mechanism of DNA:Ag-nanocluster complexes

    NASA Astrophysics Data System (ADS)

    Longuinhos, R.; Lúcio, A. D.; Chacham, H.; Alexandre, S. S.

    2016-05-01

    Optical properties of DNA:Ag-nanoclusters complexes have been successfully applied experimentally in Chemistry, Physics, and Biology. Nevertheless, the mechanisms behind their optical activity remain unresolved. In this work, we present a time-dependent density functional study of optical absorption in DNA:Ag4. In all 23 different complexes investigated, we obtain new absorption peaks in the visible region that are not found in either the isolated Ag4 or isolated DNA base pairs. Absorption from red to green are predominantly of charge-transfer character, from the Ag4 to the DNA fragment, while absorption in the blue-violet range are mostly associated to electronic transitions of a mixed character, involving either DNA-Ag4 hybrid orbitals or intracluster orbitals. We also investigate the role of exchange-correlation functionals in the calculated optical spectra. Significant differences are observed between the calculations using the PBE functional (without exact exchange) and the CAM-B3LYP functional (which partly includes exact exchange). Specifically, we observe a tendency of charge-transfer excitations to involve purines bases, and the PBE spectra error is more pronounced in the complexes where the Ag cluster is bound to the purines. Finally, our results also highlight the importance of adding both the complementary base pair and the sugar-phosphate backbone in order to properly characterize the absorption spectrum of DNA:Ag complexes.

  19. Charge-transfer optical absorption mechanism of DNA:Ag-nanocluster complexes.

    PubMed

    Longuinhos, R; Lúcio, A D; Chacham, H; Alexandre, S S

    2016-05-01

    Optical properties of DNA:Ag-nanoclusters complexes have been successfully applied experimentally in Chemistry, Physics, and Biology. Nevertheless, the mechanisms behind their optical activity remain unresolved. In this work, we present a time-dependent density functional study of optical absorption in DNA:Ag_{4}. In all 23 different complexes investigated, we obtain new absorption peaks in the visible region that are not found in either the isolated Ag_{4} or isolated DNA base pairs. Absorption from red to green are predominantly of charge-transfer character, from the Ag_{4} to the DNA fragment, while absorption in the blue-violet range are mostly associated to electronic transitions of a mixed character, involving either DNA-Ag_{4} hybrid orbitals or intracluster orbitals. We also investigate the role of exchange-correlation functionals in the calculated optical spectra. Significant differences are observed between the calculations using the PBE functional (without exact exchange) and the CAM-B3LYP functional (which partly includes exact exchange). Specifically, we observe a tendency of charge-transfer excitations to involve purines bases, and the PBE spectra error is more pronounced in the complexes where the Ag cluster is bound to the purines. Finally, our results also highlight the importance of adding both the complementary base pair and the sugar-phosphate backbone in order to properly characterize the absorption spectrum of DNA:Ag complexes.

  20. Absorption and resonance Raman spectra of Pb2, Pb3 and Pb4 in xenon matrices

    NASA Technical Reports Server (NTRS)

    Stranz, D. D.; Khanna, R. K.

    1980-01-01

    Lead metal was vaporized and trapped in solid xenon at 12K. Electronic absorption and resonance Raman spectra were recorded of the resulting matrix, which was shown to contain Pb2, Pb3, and possibly Pb4 molecular species. The vibrational frequency for Pb2 is determined to be 108/cm for the ground state, with a dissociation energy of 82000/cm. Ad3h symmetry is indicated for the Pb3 species, with nu sub 1=117/cm and nu sub 2 = 96 /cm. The existence of Pb4 is suggested by a fundamental and overtone of 111/cm spacing.

  1. Effect of X-ray irradiation on the optical absorption of СdSe1-xTex nanocrystals embedded in borosilicate glass

    NASA Astrophysics Data System (ADS)

    Prymak, M. V.; Azhniuk, Yu. M.; Solomon, A. M.; Krasilinets, V. M.; Lopushansky, V. V.; Bodnar, I. V.; Gomonnai, A. V.; Zahn, D. R. T.

    2012-07-01

    The effect of X-ray irradiation on the optical absorption spectra of CdSe1-xTex nanocrystals embedded in a borosilicate matrix is studied. The observed blue shift of the absorption edge and bleaching of the confinement-related features in the spectra are related to X-ray induced negative ionization of the nanocrystals with charge transfer across the nanocrystal/matrix interface. The radiation-induced changes are observed to recover after longer post-irradiation storage at room temperature.

  2. Multiconfigurational and DFT analyses of the electromeric formulation and UV-vis absorption spectra of the superoxide adduct of ferrous superoxide reductase.

    PubMed

    Attia, Amr A A; Cioloboc, Daniela; Lupan, Alexandru; Silaghi-Dumitrescu, Radu

    2016-12-01

    The putative initial adduct of ferrous superoxide reductase (SOR) with superoxide has been alternatively formulated as ferric-peroxo or ferrous-superoxo. The ~600-nm UV-vis absorption band proposed to be assigned to this adduct (either as sole intermediate in the SOR catalytic cycle, or as one of the two intermediates) has recently been interpreted as due to a ligand-to-metal charge transfer, involving thiolate and superoxide in a ferrous complex, contrary to an alternative assignment as a predominantly cysteine thiolate-to-ferric charge transfer in a ferric-peroxo electromer. In an attempt to clarify the electromeric formulation of this adduct, we report a computational study using a multiconfigurational complete active space self-consistent field (MC-CASSCF) wave function approach as well as modelling the UV-vis absorption spectra with time-dependent density functional theory (TD-DFT). The MC-CASSCF calculations disclose a weak interaction between iron and the dioxygenic ligand and a dominant configuration with an essentially ferrous-superoxo character. The computed UV-vis absorption spectra reveal a marked dependence on the choice of density functional - both in terms of location of bands and in terms of orbital contributors. For the main band in the visible region, besides the recently reported thiolate-to-superoxide charge transfer, a more salient, and less functional-dependent, feature is a thiolate-to-ferric iron charge transfer, consistent with a ferric-peroxo electromer. By contrast, the computed UV-vis spectra of a ferric-hydroperoxo SOR model match distinctly better (and with no qualitative dependence on the DFT methodology) the 600-nm band as due to a mainly thiolate-to-ferric character - supporting the assignment of the SOR "600-nm intermediate" as a S=5/2 ferric-hydroperoxo species. Copyright © 2016 Elsevier Inc. All rights reserved.

  3. Application of Time-Dependent Density Functional and Natural Bond Orbital Theories to the UV-vis Absorption Spectra of Some Phenolic Compounds.

    PubMed

    Marković, Svetlana; Tošović, Jelena

    2015-09-03

    The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, and M06-2X functionals was used to simulate the UV-vis spectra of the investigated compounds. It was shown that all methods exhibit very good (B3LYP slightly better) performance in reproducing the examined UV-vis spectra. However, the shapes of the Kohn-Sham molecular orbitals (MOs) involved in electronic transitions were misleading in constructing the MO correlation diagrams. To provide better understanding of redistribution of electron density upon excitation, the natural bond orbital (NBO) analysis was applied. Bearing in mind the spatial and energetic separations, as well as the character of the π bonding, lone pair, and π* antibonding natural localized molecular orbitals (NLMOs), the "NLMO clusters" were constructed. NLMO cluster should be understood as a part of a molecule characterized with distinguished electron density. It was shown that all absorption bands including all electronic transitions need to be inspected to fully understand the UV-vis spectrum of a certain compound, and, thus, to learn more about its UV-vis light absorption. Our investigation showed that the TDDFT and NBO theories are complementary, as the results from the two approaches can be combined to interpret the UV-vis spectra. Agreement between the predictions of the TDDFT approach and those based on the NLMO clusters is excellent in the case of major electronic transitions and long wavelengths. It should be emphasized that the approach for investigation of UV-vis light absorption based on the NLMO clusters is applied for the first time.

  4. Production of Ti-C presolar carbide grain analogies and its infrared spectra

    NASA Astrophysics Data System (ADS)

    Kimura, Y.; Ikegami, A.; Tanigaki, T.; Ishikawa, M.; Sato, T.; Suzuki, H.; Kido, O.; Kaito, C.

    The infrared emission of the circumstellar environment of carbon-rich stars and dense molecular cloud cores is believed to be dominated by the emissivity of carbon dust. The origins of absorption peaks will be identified on the basis of laboratory studies. Important factors in the determination of absorption features are size, shape and structure of the grain (Bohren and Huffman, 1983). Therefore, the production of presolar grain analogy is important for the identification of the observation spectra. Recently, we succeeded in the formation of Si-, Ti- and Zr-C grains of the order of 50 nm by advanced gas evaporation method. We have started to obtain characteristic data of carbide grains in laboratory experiments. The spectra from ultraviolet to infrared of samples embedded in KBr pellets are presented. In the present study, we will elucidate the correlation between the size of TiC grain or thickness of the carbon mantle layer and spectra of TiC core-carbon mantle grains. Because TiC is one of the candidates of 21 micron feature. The absorption peaks of TiC core (50 nm)-carbon mantle (2 nm) grains were found to be at 9.5 and 12.5 microns. When the thickness of the mantle layer increased to 15 nm, the peak at 12.5 microns disappeared and the peak at 9.5 microns was significantly weakened. These results are similar to the calculated result for SiC core-carbon mantle grains, i.e., increased thickness of the mantle layer weakens the spectrum intensity (Kozasa et al., 1996). The 20.1 micron absorption feature never appeared, even if the same size grains seen in meteorites were produced. Moreover, the infrared spectra were observed when the size of TiC grains was smaller than presolar grain. Carbon was deposited on the surface of Ti grains. Then, TiC nanocrystallites with the size of 2-3 nm were produced by the diffusion of Ti and/or carbon. The new absorption feature was appeared at 14 microns. The 12.5 micron absorption was hardly seen. If the samples are heated at 700

  5. Excitonic nature of optical transitions in electroabsorption spectra of perovskite solar cells

    NASA Astrophysics Data System (ADS)

    Ruf, Fabian; Magin, Alice; Schultes, Moritz; Ahlswede, Erik; Kalt, Heinz; Hetterich, Michael

    2018-02-01

    We investigate the electronic structure of solution-processed perovskite solar cells using temperature-dependent electroabsorption (EA) spectroscopy. Simultaneous measurements of absorption and electromodulated spectra of semitransparent methylammonium lead iodide solar cells facilitate a direct comparison of the specific features. The EA spectra can be transformed to peak-like line shapes utilizing an approach based on the Kramers-Kronig relations. The resulting peak positions correspond well to the discrete excitonic—rather than the continuum—contribution of the absorption spectra derived from generalized Elliott fits. This indicates the excitonic nature of the observed EA resonance and is found to be consistent over the whole temperature range investigated (from T = 10 K up to room temperature). To further confirm these findings, a line shape analysis of the measured EA spectra was performed. The best agreement was achieved using a first-derivative-like functional form which is expected for excitonic systems and supports the conclusion of an excitonic optical transition. Exciton binding energies EB are estimated for the orthorhombic and tetragonal phases as 26 meV and 19 meV, respectively. Nevertheless, power-conversion efficiencies η up to 13% (11.5% stabilized) demonstrate good charge-carrier separation in the devices due to sufficient thermal dissociation and Sommerfeld-enhanced absorption.

  6. Absorption Cross-Sections of Sodium Diatomic Molecules

    NASA Technical Reports Server (NTRS)

    Fong, Zeng-Shevan

    1985-01-01

    The absorption cross sections of sodium dimers were studied using a heat pipe over operating in the non-heat-pipe mode. Three wavelength regions were observed. They are in the red, the green-blue, and the near ultraviolet regions. The absorption cross section depends on the wavelength of the incident light. Representative peak values for the v"=0 progression in the red and green-blue regions are 2.59 A sup 2 (average value) and 11.77 A sup 2 (T sub ave=624 K). The value for the C greater than X transitions is several tenths A sup 2. The cross sections were measured from absorption spectra taken as a function of temperature.

  7. Experimental and theoretical comparison of the O K-edge nonresonant inelastic X-ray scattering and X-ray absorption spectra of NaReO4.

    PubMed

    Bradley, Joseph A; Yang, Ping; Batista, Enrique R; Boland, Kevin S; Burns, Carol J; Clark, David L; Conradson, Steven D; Kozimor, Stosh A; Martin, Richard L; Seidler, Gerald T; Scott, Brian L; Shuh, David K; Tyliszczak, Tolek; Wilkerson, Marianne P; Wolfsberg, Laura E

    2010-10-06

    Accurate X-ray absorption spectra (XAS) of first row atoms, e.g., O, are notoriously difficult to obtain due to the extreme sensitivity of the measurement to surface contamination, self-absorption, and saturation affects. Herein, we describe a comprehensive approach for determining reliable O K-edge XAS data for ReO(4)(1-) and provide methodology for obtaining trustworthy and quantitative data on nonconducting molecular systems, even in the presence of surface contamination. This involves comparing spectra measured by nonresonant inelastic X-ray scattering (NRIXS), a bulk-sensitive technique that is not prone to X-ray self-absorption and provides exact peak intensities, with XAS spectra obtained by three different detection modes, namely total electron yield (TEY), fluorescence yield (FY), and scanning transmission X-ray microscopy (STXM). For ReO(4)(1-), TEY measurements were heavily influenced by surface contamination, while the FY and STXM data agree well with the bulk NRIXS analysis. These spectra all showed two intense pre-edge features indicative of the covalent interaction between the Re 5d and O 2p orbitals. Density functional theory calculations were used to assign these two peaks as O 1s excitations to the e and t(2) molecular orbitals that result from Re 5d and O 2p covalent mixing in T(d) symmetry. Electronic structure calculations were used to determine the amount of O 2p character (%) in these molecular orbitals. Time dependent-density functional theory (TD-DFT) was also used to calculate the energies and intensities of the pre-edge transitions. Overall, under these experimental conditions, this analysis suggests that NRIXS, STXM, and FY operate cooperatively, providing a sound basis for validation of bulk-like excitation spectra and, in combination with electronic structure calculations, suggest that NaReO(4) may serve as a well-defined O K-edge energy and intensity standard for future O K-edge XAS studies.

  8. [Determination of critical micelle concentration of alkyl polyglucoside (APG) nonionic surfactant aqueous system by multi-peaks Gaussian fitting of visible absorption spectra line shape].

    PubMed

    Zhang, Jian-Hua; Kong, Kai-Qing; He, Zheng-Ling; Liu, Zi-Li

    2007-07-01

    A multi-peaks Gaussian fitting on the line shape of visible spectra was used to determine the critical micelle concentration (CMC) of alkyl polyglucoside (APG) nonionic surfactant aqueous system such as octyl beta D mono-glucoside (C8 G1) and decyl beta D mono-glucoside (C10 G1). Visible electronic absorption spectra of a series of different concentration C8G1 or C10G1 with crystal violet (CV) used as a probe were measured respectively and characterized by the overlap of the principal peak with lambda(max) at 598-609 nm and a shoulder at 538-569 nm assigned to monomer and dimer CV respectively. A multi-peaks Gaussian fitting was used to interpret the spectra and give relative integrating absorbance (A2/A1) of two peaks, red-shift (deltalambda) and half-width. A sudden change occurred at CMC in the curves of the relative integrating absorbance (A2/A1), red-shift (deltalambda) and half-width (w1, w2) versus the C8G1 or C10G1 surfactant concentrations. Significantly the dependence of the CMC upon the half-width was ob-served for the first time and successfully used to determine CMC of nonionic surfactant such as APG.

  9. Doppler-shifting effects on frequency spectra of gravity waves observed near the summer mesopause at high latitude

    NASA Technical Reports Server (NTRS)

    Fritts, David C.; Wang, Ding-Yi

    1991-01-01

    Results are presented of radar observations of horizontal and vertical velocities near the summer mesopause at Poker Flat (Alaska), showing that the observed vertical velocity spectra were influenced strongly by Doppler-shifting effects. The horizontal velocity spectra, however, were relatively insensitive to horizontal wind speed. The observed spectra are compared with predicted spectra for various models of the intrinsic motion spectrum and degrees of Doppler shifting.

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

    NASA Astrophysics Data System (ADS)

    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.

  11. Ultraviolet absorption by highly ionized halo gas near the Galactic center

    NASA Technical Reports Server (NTRS)

    Savage, B. D.; Massa, D.

    1985-01-01

    Initial results are presented for a program to survey highly ionized gas in the Milky Way disk and halo. High-resolution IUE (International Ultraviolet Explorer) far-UV spectra were obtained for 12 stars at galactocentric distances less than 6 kpc. The stars are 0.7-2.2 kpc away from the plane. Most of the spectra contain exceedingly strong and broad interstellar absorption lines of weakly and highly ionized atoms. In addition to the normally strong lines of Si IV and C IV, strong interstellar NV lines have been detected in the spectra of eight stars. The detection of NV absorption (amounting to more than 10 times the predicted NV) provides an important new constraint on models for the origin of Galactic halo gas. A Galactic fountain operating in the presence of known UV and EUV radiation might explain the observations.

  12. Variability of the broad absorption lines in the QSO UM 232

    NASA Technical Reports Server (NTRS)

    Barlow, Thomas A.; Junkkarinen, Vesa T.; Burbidge, E. Margaret

    1989-01-01

    Low-resolution spectra of UM 232 taken in 1978, 1979, and 1988 at Lick Observatory are presented. Large changes in the Si IV lambda 1397, CIV lambda 1549, and Al III lambda 1857 broad absorption lines are apparent. The decrease in column density in all three ions and an observed brightening of the QSO suggests that these changes are due to an increase in the ionization level driven by an increase in the central source luminosity. This mechanism has been proposed by Smith and Penston to explain small changes in the absorption spectrum of the QSO 1246-057. The spectra of UM 232 show that the fractional decrease in optical depth is smaller at higher outflow velocies. The structure of the broad absorption-line region (BALR) is investigted by estimating an ionization parameter for each ion species as a function of velocity.

  13. Analysis of Absorption Spectra of Polycyclic Aromatic Hydrocarbons in Gaseous- and Particle- Phase Emissions from Peat Fuel Combustion Under Controlled Conditions

    NASA Astrophysics Data System (ADS)

    Connolly, J. I.; Samburova, V.; Moosmüller, H.; Khlystov, A.

    2015-12-01

    Biomass and fossil fuel burning processes emit important organic pollutants called polycyclic aromatic hydrocarbons (PAHs) into the atmosphere. Smoldering combustion of peat is one of the largest contributors (up to 70%) of carbonaceous species and, therefore, it may be one of the main sources of these PAHs. PAHs can be detrimental to health, they are known to be potent mutagens and suspected carcinogens. They may also contribute to solar light absorption as the particles absorb in the blue and near ultraviolet (UV) region of the solar spectrum ("brown carbon" species). There is very little knowledge and large ambiguity regarding the contribution of PAHs to optical properties of organic carbon (OC) emitted from smoldering biomass combustion. This study focuses on quantifying and analyzing PAHs emitted from peat smoldering combustion to gain more knowledge on their optical properties. Five peat fuels collected in different regions of the world (Russia, USA) were burned under controlled conditions (e.g., relative humidity, combustion efficiency, fuel-moisture content) at the Desert Research Institute Biomass Burning facility (Reno, NV, USA). Combustion aerosols collected on TIGF filters followed by XAD resin cartridges were extracted and analyzed for gas-phase (semi-volatile) and particle-phase PAHs. Filter and XAD samples were extracted separately with dichloromethane followed by acetone using Accelerated Solvent Extractor (ACE 300, Dionex). To determine absorption properties, absorption spectra of extracts and standard PAHs were recorded between 190 and 900 nm with a UV/VIS spectrophotometer (PerkinElmer, Lambda 650). This poster will discuss the potential contribution of PAHs to brown carbon emitted from peat combustion and give a brief comparison with absorption spectra from biomass burning aerosols.

  14. Spectral classification with the International Ultraviolet Explorer: An atlas of B-type spectra

    NASA Technical Reports Server (NTRS)

    Rountree, Janet; Sonneborn, George

    1993-01-01

    New criteria for the spectral classification of B stars in the ultraviolet show that photospheric absorption lines in the 1200-1900A wavelength region can be used to classify the spectra of B-type dwarfs, subgiants, and giants on a 2-D system consistent with the optical MK system. This atlas illustrates a large number of such spectra at the scale used for classification. These spectra provide a dense matrix of standard stars, and also show the effects of rapid stellar rotation and stellar winds on the spectra and their classification. The observational material consists of high-dispersion spectra from the International Ultraviolet Explorer archives, resampled to a resolution of 0.25 A, uniformly normalized, and plotted at 10 A/cm. The atlas should be useful for the classification of other IUE high-dispersion spectra, especially for stars that have not been observed in the optical.

  15. Einstein X-ray observations of QSO's with absorption-line systems

    NASA Technical Reports Server (NTRS)

    Junkkarinen, V. T.; Marscher, A. P.; Burbidge, E. M.

    1982-01-01

    The detection of X-ray emission from eight QSO's is reported, plus an upper limit to the X-ray flux from one QSO, using the Einstein X-ray Observatory (HEAO-2). Each object in the sample contains at least one absorption-line system that has been identified in its optical spectrum. The present results are combined with those of other investigators to form a sample of 44 absorption-line QSO's (with 2 sub e greater than 1.2) which have been observed in the X-ray. This sample cannot be distinguished, in terms of X-ray properties, from one which consists of QSO's in which no absorption systems have been identified. These results are consistent with extrinsic models for absorption-line clouds, as well as with current versions of intrinsic models.

  16. Absorption spectra of ammonia near 1 μm

    NASA Astrophysics Data System (ADS)

    Barton, Emma J.; Polyansky, Oleg L.; Yurchenko, Sergei. N.; Tennyson, Jonathan; Civiš, S.; Ferus, M.; Hargreaves, R.; Ovsyannikov, R. I.; Kyuberis, A. A.; Zobov, N. F.; Béguier, S.; Campargue, A.

    2017-12-01

    An ammonia absorption spectrum recorded at room temperature in the region 8800-10,400 cm-1 is analysed using a variational line list, BYTe, and ground state energies determined using the MARVEL procedure. BYTe is used as a starting point to initialise assignments by combination differences and the method of branches. Assignments are presented for the region 9400-9850 cm-1. 642 lines are assigned to 6 previously unobserved vibrational bands, (2v1 + 2 v42) ±, (2v1 + v31) ± and (v1 + v31 + 2 v42) ±, leading to 428 new energy levels with 208 confirmed by combination differences. A recently calculated purely ab initio NH3 PES is also used to calculate rovibrational energy levels. Comparison with assigned levels shows better agreement between observed and calculated levels than for BYTe for higher vibrational bands.

  17. The Fundamental Quadrupole Band of (14)N2: Line Positions from High-Resolution Stratospheric Solar Absorption Spectra

    NASA Technical Reports Server (NTRS)

    Rinsland, C. P.; Zander, R.; Goldman, A.; Murcray, F. J.; Murcray, D. G.; Grunson, M. R.; Farmer, C. B.

    1991-01-01

    The purpose of this note is to report accurate measurements of the positions of O- and S-branch lines of the (1-0) vibration-rotation quadrupole band of molecular nitrogen ((14)N2) and improved Dunham coefficients derived from a simultaneous least-squares analysis of these measurements and selected infrared and far infrared data taken from the literature. The new measurements have been derived from stratospheric solar occultation spectra recorded with Fourier transform spectrometer (FTS) instruments operated at unapodized spectral resolutions of 0.002 and 0.01 /cm. The motivation for the present investigation is the need for improved N2 line parameters for use in IR atmospheric remote sensing investigations. The S branch of the N2 (1-0) quadrupole band is ideal for calibrating the line-of-sight airmasses of atmospheric spectra since the strongest lines are well placed in an atmospheric window, their absorption is relatively insensitive to temperature and is moderately strong (typical line center depths of 10 to 50% in high-resolution ground-based solar spectra and in lower stratospheric solar occultation spectra), and the volume mixing ratio of nitrogen is constant in the atmosphere and well known. However, a recent investigation has'shown the need to improve the accuracies of the N2 fine positions, intensities, air-broadened half-widths, and their temperature dependences to fully exploit this calibration capability (1). The present investigation addresses the problem of improving the accuracy of the N2 line positions.

  18. Absorption and emission spectroscopic characterisation of 8-amino-riboflavin

    NASA Astrophysics Data System (ADS)

    Tyagi, A.; Zirak, P.; Penzkofer, A.; Mathes, T.; Hegemann, P.; Mack, M.; Ghisla, S.

    2009-10-01

    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.

  19. Unveiling the Diffuse, Neutral Interstellar Medium: Absorption Spectroscopy of Galactic Hydrogen

    NASA Astrophysics Data System (ADS)

    Murray, Claire Elizabeth

    The formation of stars and evolution of galaxies depends on the cycle of interstellar matter between supernova-expelled plasma and molecule-rich gas. At the center of this cycle is multiphase neutral hydrogen (HI), whose physical conditions provide key ingredients to theoretical models. However, constraints for HI properties require measurements of gas emission and absorption which have been severely limited by previous observational capabilities. In this thesis, I present the largest survey of Galactic HI absorption ever undertaken with the Karl G. Jansky Very Large Array (VLA). The survey, 21 cm Spectral Line Observations of Neutral Gas with the VLA (21-SPONGE), is a statistical study of HI in all phases using direct absorption measurements. Leveraging novel calibration techniques, I demonstrate the capability of the VLA to detect a significant sample of 21 cm absorption lines from warm, diffuse HI. To maximize observational sensitivity, I stack the 21-SPONGE spectra and detect a pervasive signature of the warm neutral medium in absorption. The inferred excitation (or spin) temperature is consistent with existing estimates, yet higher than predictions from theoretical models of collisional HI excitation. This suggests that radiative feedback via resonant scattering of Lyalpha photons, known as the Wouthuysen-Field effect, is influential with important implications for cosmological 21 cm observations. Next, I compare 21-SPONGE with synthetic HI spectra from 3D numerical simulations using a new, objective decomposition and radiative transfer tool. I quantify the recovery of HI structures and their properties by Gaussian-fitted 21 cm spectral lines for the first time. I find that 21 cm absorption line shapes are sensitive to simulated physics, and demonstrate that my analysis method is a powerful tool for diagnosing neutral ISM conditions. Finally, I compare properties inferred from synthetic spectra with "true" simulation results to construct a bias correction

  20. Visible Spectroscopic Observation Of Asteroid 162173 (1999ju3) With The Gemini-s Telescope

    NASA Astrophysics Data System (ADS)

    Sugita, Seiji; Kuroda, D.; Kameda, S.; Hasegawa, S.; Kamata, S.; Abe, M.; Ishiguro, M.; Takato, N.; Yoshikawa, M.

    2012-10-01

    Asteroid 162173 (1999JU3; hereafter JU3) is the target of the Hayabusa-2 mission. Its visible reflectance spectra have been observed a few times [1,2], and obtained spectra exhibit a wide variety of spectral patterns ranging from a spectra with absorption in the UV region (May 1999) to a flat spectrum with a faint broad absorption centered around 0.6 microns (September 2007) and that with UV absorption and strong broad absorption centered around 0.7 micron (July 2007). The apparent large spectral variation may be due to variegation on the asteroid surface. Such variegation would make a large influence on remote sensing strategy for Hayabusa-2 before its sampling operations. In order to better constraint the spectral properties of JU3, we conducted visible spectroscopic observations at the GEMINI-South observatory 8.1-m telescope with the GMOS instrument. We could obtain three different sets of data in June and July 2012. Although the JU3 rotation phases of two of the observation are close to each other, the other is about 120 degrees away from the two. Our preliminary analyses indicate that these three spectra are slightly reddish but generally flat across the observed wavelength range (0.47 - 0.89 microns). The observed flat spectra are most similar to the spectrum obtained in September 2007, which probably has the highest signal-to-noise ratio among the previous three spectra. This result suggests that material with a flat spectrum probably covers a dominant proportion of the JU3 surface and that the other two types of previously obtained spectra may not cover a very large fraction of the JU3 surface. [1] Binzel, R. P. et al. (2001) Icarus, 151, 139-149; [2] Vilas, F. (2008) AJ, 135, 1101-1105.

  1. The influence of coordination geometry and valency on the K-edge absorption near edge spectra of selected chromium compounds

    NASA Astrophysics Data System (ADS)

    Pantelouris, A.; Modrow, H.; Pantelouris, M.; Hormes, J.; Reinen, D.

    2004-05-01

    X-ray absorption spectra at the chromium K-edge are reported for a number of selected chromium compounds of known chemical structure. The spectra were obtained with use of synchrotron radiation available at the ELectron Stretcher Accelerator ELSA in Bonn. The compounds studied include the tetrahedrally coordinated compounds Ca 2Ge 0.8Cr 0.2O 4, Ba 2Ge 0.1Cr 0.9O 4, Sr 2CrO 4, Ca 2(PO 4) x(CrO 4) 1- xCl ( x=0.25,0.5), Ca 5(CrO 4) 3Cl, CrO 3, the octahedrally coordinated compounds Cr(II)-acetate, CrCl 3, CrF 3, Cr 2O 3, KCr(SO 4) 2 · 12H 2O, CrO 2 and cubic coordinated metallic chromium. In these compounds chromium exhibits a wide range of formal oxidation states (0 to VI). The absorption features in the near edge region are shown to be characteristic of the spatial environment of the absorbing atom. The occurrence of a single pre-edge line easily allows one to distinguish between tetrahedral and octahedral coordination geometry, whereas the energy position of the absorption edge is found to be very sensitive to the valency of the excited chromium atom. Calculations of the ionisation potential of Cr in different oxidation states using the non-relativistic Hartree-Fock method (Froese-Fischer) confirm that the ionisation limit shifts to higher energy with increasing Cr valency. More detailed information on the electronic structure of the different compounds is gained by real-space full multiple scattering calculations using the FEFF8 code.

  2. The Magellan Evolution of Galaxies Spectroscopic and Ultraviolet Reference Atlas (MegaSaura). II. Stacked Spectra

    NASA Astrophysics Data System (ADS)

    Rigby, J. R.; Bayliss, M. B.; Chisholm, J.; Bordoloi, R.; Sharon, K.; Gladders, M. D.; Johnson, T.; Paterno-Mahler, R.; Wuyts, E.; Dahle, H.; Acharyya, A.

    2018-01-01

    We stack the rest-frame ultraviolet spectra of N = 14 highly magnified gravitationally lensed galaxies at redshifts 1.6< z< 3.6. The resulting new composite spans 900< {λ }{rest}< 3000 Å, with a peak signal-to-noise ratio (S/N) of 103 per spectral resolution element (∼100 km s‑1). It is the highest S/N, highest spectral resolution composite spectrum of z ∼ 2–3 galaxies yet published. The composite reveals numerous weak nebular emission lines and stellar photospheric absorption lines that can serve as new physical diagnostics, particularly at high redshift with the James Webb Space Telescope (JWST). We report equivalent widths to aid in proposing for and interpreting JWST spectra. We examine the velocity profiles of strong absorption features in the composite, and in a matched composite of z∼ 0 COS/HST galaxy spectra. We find remarkable similarity in the velocity profiles at z∼ 0 and z∼ 2, suggesting that similar physical processes control the outflows across cosmic time. While the maximum outflow velocity depends strongly on ionization potential, the absorption-weighted mean velocity does not. As such, the bulk of the high-ionization absorption traces the low-ionization gas, with an additional blueshifted absorption tail extending to at least ‑2000 km s‑1. We interpret this tail as arising from the stellar wind and photospheres of massive stars. Starburst99 models are able to replicate this high-velocity absorption tail. However, these theoretical models poorly reproduce several of the photospheric absorption features, indicating that improvements are needed to match observational constraints on the massive stellar content of star-forming galaxies at z∼ 2. We publicly release our composite spectra.

  3. Infrared reflectance spectra: Effects of particle size, provenance and preparation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Su, Yin-Fong; Myers, Tanya L.; Brauer, Carolyn S.

    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 reflectancemore » 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.« less

  4. Infrared reflectance spectra: effects of particle size, provenance and preparation

    NASA Astrophysics Data System (ADS)

    Su, Yin-Fong; Myers, Tanya L.; Brauer, Carolyn S.; Blake, Thomas A.; Forland, Brenda M.; Szecsody, J. E.; Johnson, Timothy J.

    2014-10-01

    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.

  5. MODELING THE HARD TeV SPECTRA OF BLAZARS 1ES 0229+200 AND 3C 66A WITH AN INTERNAL ABSORPTION SCENARIO

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zacharopoulou, O.; Aharonian, F. A.; Khangulyan, D.

    2011-09-10

    We study the applicability of the idea of internal absorption of {gamma}-rays produced through synchrotron radiation of ultrarelativistic protons in highly magnetized blobs to 1ES 0229+200 and 3C 66A, the two TeV blazars which show unusually hard intrinsic {gamma}-ray spectra after being corrected for the intergalactic absorption. We show that for certain combinations of reasonable model parameters, even with quite modest energy requirements, the scenario allows a self-consistent explanation of the non-thermal emission of these objects in the keV, GeV, and TeV energy bands.

  6. Terahertz absorption spectra of commonly used antimalarial drugs

    NASA Astrophysics Data System (ADS)

    Bawuah, Prince; Zeitler, J. Axel; Ketolainen, Jarkko; Peiponen, Kai-Erik

    2018-06-01

    Terahertz (THz) spectra from the pure forms [i.e. the active pharmaceutical ingredients (APIs)] of four commonly used antimalarial drugs are reported. The well-defined spectral fingerprints obtained for these APIs in the spectral range of 0.1 THz-3 THz show the sensitivity of the THz time-domain spectroscopic (THz-TDS) method for screening antimalarial drugs. For identification purpose, two commercially available antimalarial tablets were detected. Clear spectral fingerprints of the APIs in the antimalarial tablets were obtained even amidst the several types of excipients present in the tablets. This observation further proves the high sensitivity of the THz techniques in tracking the presence or absence of API in a pharmaceutical tablet. We envisage that the spectral data obtained for these drugs can contribute to a spectroscopic database in the far infrared spectral region and hence support the modelling of THz sensing to differentiate between genuine and counterfeit antimalarial tablets.

  7. Terahertz absorption spectra of commonly used antimalarial drugs

    NASA Astrophysics Data System (ADS)

    Bawuah, Prince; Zeitler, J. Axel; Ketolainen, Jarkko; Peiponen, Kai-Erik

    2018-03-01

    Terahertz (THz) spectra from the pure forms [i.e. the active pharmaceutical ingredients (APIs)] of four commonly used antimalarial drugs are reported. The well-defined spectral fingerprints obtained for these APIs in the spectral range of 0.1 THz-3 THz show the sensitivity of the THz time-domain spectroscopic (THz-TDS) method for screening antimalarial drugs. For identification purpose, two commercially available antimalarial tablets were detected. Clear spectral fingerprints of the APIs in the antimalarial tablets were obtained even amidst the several types of excipients present in the tablets. This observation further proves the high sensitivity of the THz techniques in tracking the presence or absence of API in a pharmaceutical tablet. We envisage that the spectral data obtained for these drugs can contribute to a spectroscopic database in the far infrared spectral region and hence support the modelling of THz sensing to differentiate between genuine and counterfeit antimalarial tablets.

  8. Probing the extent and content of low ionization gas in galaxies: QSO absorption and HI emission

    NASA Technical Reports Server (NTRS)

    Womble, Donna S.

    1993-01-01

    The small projected separations of some QSO's and low-redshift galaxies provide unique opportunities to study the extent and content of gas in galaxies through observation of absorption in the QSO spectra. Observations of these systems provide valuable information on the connection between the absorbing gas and the galaxy, as well as detailed information on the morphology and environment of the galaxy itself. While there is direct evidence that galaxies can produce the intervening-type QSO absorption lines, over the past decade, the study of such 'QSO-galaxy pairs' (at low redshift) has been considered unsuccessful because new detections of absorption were seldom made. A fundamental problem concerning the relation between these low-redshift systems and those seen at moderate to high redshift remains unresolved. Direct and indirect measures of galaxy absorption cross sections at moderate to high redshifts (z is approximately greater than 20.5) are much larger than the optical and HI sizes of local galaxies. However, direct comparison of the low and moderate to high redshift systems is difficult since different ions are observed in different redshift regimes. Observations are presented for a new sample of QSO-galaxy pairs. Nine new QSO's which shine through nearby galaxies (on the sky-plane) were observed to search for CaII absorption in the QSO spectra at the foreground galaxy redshifts.

  9. Absorption spectra of deuterated water at DF laser wavelengths.

    PubMed

    Bruce, C W; Jelinek, A V

    1982-11-15

    Absorption coefficients for deuterated water have been measured at twenty-two deuterium fluoride (DF) laser wavelengths and presented for atmospheric conditions classified as midlatitude-summer (14.3 T water vapor, standard temperature, and pressure). The HDO vapor was produced from a liquid mixture of H(2)O and D(2)O. The proportions of the resulting equilibrium mixture involving these constituents and HDO were calculated using previously measured constants and produced strong HDO absorption at the 3.5-4.1-microm DF laser wavelengths relative to those of the H(2)O and D(2)O vapors. Predicted and measured pressure dependencies at constant mixing ratios are compared for several laser wavelengths having strong HDO absorption. Absorption coefficients are in fairly close agreement with those of the current Air Force Geophysical Laboratory line-by-line model for standard temperature and pressure conditions. At lower total pressures, the comparison is less satisfactory and suggests inaccurate line parameters in the predictive data base.

  10. The Associated Absorption Features in Quasar Spectra of the Sloan Digital Sky Survey. I. Mg II Absorption Doublets

    NASA Astrophysics Data System (ADS)

    Chen, Zhi-Fu; Huang, Wei-Rong; Pang, Ting-Ting; Huang, Hong-Yan; Pan, Da-Sheng; Yao, Min; Nong, Wei-Jing; Lu, Mei-Mei

    2018-03-01

    Using the SDSS spectra of quasars included in the DR7Q or DR12Q catalogs, we search for Mg II λλ2796, 2803 narrow absorption doublets in the spectra data around Mg II λ2798 emission lines. We obtain 17,316 Mg II doublets, within the redshift range of 0.3299 ≤ z abs ≤ 2.5663. We find that a velocity offset of υ r < 6000 km s‑1 is a safe boundary to constrain the vast majority of associated Mg II systems, although we find some doublets at υ r > 6000 km s‑1. If associated Mg II absorbers are defined by υ r < 6000 km s‑1, ∼33.3% of the absorbers are supposed to be contaminants of intervening systems. Removing the 33.3% contaminants, ∼4.5% of the quasars present at least one associated Mg II system with {W}{{r}}λ 2796≥slant 0.2 \\mathringA . The fraction of associated Mg II systems with high-velocity outflows correlates with the average luminosities of their central quasars, indicating a relationship between outflows and the quasar feedback power. The υ r distribution of the outflow Mg II absorbers is peaked at 1023 km s‑1, which is smaller than the corresponding value of the outflow C IV absorbers. The redshift number density evolution of absorbers (dn/dz) limited by υ r > ‑3000 km s‑1 differs from that of absorbers constrained by υ r > 2000 km s‑1. Absorbers limited by υ r > 2000 km s‑1 and higher values exhibit profiles similar to dn/dz. In addition, the dn/dz is smaller when absorbers are constrained with larger υ r . The distributions of equivalent widths, and the ratio of {W}rλ 2796/{W}rλ 2803, are the same for associated and intervening systems, and independent of quasar luminosity.

  11. Amplification of anharmonicities in multiphoton vibrational action spectra.

    PubMed

    Calvo, F; Parneix, P

    2012-01-16

    The influence of one or several infrared laser pulses on the stability of bare and argon-tagged sodium chloride clusters is investigated theoretically by a combination of computational methods involving explicit molecular dynamics and properly calibrated unimolecular rate theories. The fragmentation spectra obtained by varying the laser frequency in the far-IR range is compared to the linear absorption spectrum resulting from the dipole moment autocorrelation function. Under appropriate laser field parameters, the action spectra are found to resemble the absorption spectra quite accurately in terms of positions, line widths, and even relative intensities. However, the action spectra exhibit residual and systematic redshifts of a few percent, which are partly due to the finite spectral bandwidth but are amplified by the progressive heating by the laser. A quantitative analysis suggests that these anharmonicity effects should generally arise upon multiple photon absorption. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. A study on the electronic spectra of some 2-azidobenzothiazoles, TD-DFT treatment.

    PubMed

    Abu-Eittah, Rafie H; El-Taher, Sabry; Hassan, Walid; Noamaan, Mahmoud

    2015-12-05

    The electronic absorption spectra of some 2-azidobenzothiazoles were measured in different solvents. The effects of solvent and substitution on the spectra were investigated. Substitution by a bromine atom and by a nitro group have significant effects on both band maxima and band intensity. Correlation between the spectra of the studied compounds and the corresponding hydrocarbons proved to be weak, whereas the correlation between the observed spectra and those calculated is adequate. Theoretical treatment of the ultraviolet spectra of the studied compounds was carried out by using the TD-DFT procedures, at the B3LYP level and the 6-311+G(∗∗) basis sets, the results compared well with the experimental values. The computed molecular orbitals of the ground state indicate that some orbitals are "localized-π" or "localized σ" molecular orbitals while the others are delocalized orbitals. The calculated functions of the excited states lead to an accurate assignment of the bands observed in the spectra. Copyright © 2015. Published by Elsevier B.V.

  13. Observation of several chlorine nitrate (ClONO2) bands in stratospheric infrared spectra

    NASA Technical Reports Server (NTRS)

    Zander, R.; Rinsland, C. P.; Farmer, C. B.; Brown, L. R.; Norton, R. H.

    1986-01-01

    Four of the most prominent and sharpest infrared absorption features of chlorine nitrate at 780.2, 807.7, 809.4, and 1292.6/cm have been observed in a series of infrared solar spectra obtained at an unapodized spectral resolution of 0.01/cm, using the Atmospheric Trace Molecule Spectroscopy instrument from on-board Sapcelab 3. A quantitative analysis of the nu4 Q branch at 780.2/cm has provided insight into the concentration of ClONO2 between 19 and 40 km altitude. While the mean profile deduced from three sunset occultations near 30 deg N latitude exhibits a shape close to that predicted by model calculations, its concentrations in the 20 to 32 km altitude range are, however, about 30 percent larger, reaching a peak concentration of 9 x 10 to the 8th molecules/cu cm at 25 km. The concentrations above 32 km, deduced from one sunrise occultation at 47 deg JS, are even larger than the corresponding sunset values at 30 deg N latitude. Some of these discrepancies may be caused by the rather large uncertainty in the assumed Q branch strength.

  14. An Atlas of Far-ultraviolet Spectra of the Zeta Aurigae Binary 31 Cygni with Line Identifications

    NASA Astrophysics Data System (ADS)

    Hagen Bauer, Wendy; Bennett, Philip D.

    2014-04-01

    The ζ Aurigae system 31 Cygni (K4 Ib + B4 V) was observed by the FUSE satellite during total eclipse and at three phases during chromospheric eclipse. We present the coadded, calibrated spectra and atlases with line identifications. During total eclipse, emission from high ionization states (e.g., Fe III and Cr III) shows asymmetric profiles redshifted from the systemic velocity, while emission from lower ionization states (e.g., Fe II and O I) appears more symmetric and is centered closer to the systemic velocity. Absorption from neutral and singly ionized elements is detected during chromospheric eclipse. Late in chromospheric eclipse, absorption from the K star wind is detected at a terminal velocity of ~80 km s-1. These atlases will be useful for interpreting the far-UV spectra of other ζ Aur systems, as the observed FUSE spectra of 32 Cyg, KQ Pup, and VV Cep during chromospheric eclipse resemble that of 31 Cyg.

  15. Finite temperature effects on the X-ray absorption spectra of energy related materials

    NASA Astrophysics Data System (ADS)

    Pascal, Tod; Prendergast, David

    2014-03-01

    We elucidate the role of room-temperature-induced instantaneous structural distortions in the Li K-edge X-ray absorption spectra (XAS) of crystalline LiF, Li2SO4, Li2O, Li3N and Li2CO3 using high resolution X-ray Raman spectroscopy (XRS) measurements and first-principles density functional theory calculations within the eXcited electron and Core Hole (XCH) approach. Based on thermodynamic sampling via ab-initio molecular dynamics (MD) simulations, we find calculated XAS in much better agreement with experiment than those computed using the rigid crystal structure alone. We show that local instantaneous distortion of the atomic lattice perturbs the symmetry of the Li 1 s core-excited-state electronic structure, broadening spectral line-shapes and, in some cases, producing additional spectral features. This work was conducted within the Batteries for Advanced Transportation Technologies (BATT) Program, supported by the U.S. Department of Energy Vehicle Technologies Program under Contract No. DE-AC02-05CH11231.

  16. Atmospheric absorption of terahertz radiation and water vapor continuum effects

    NASA Astrophysics Data System (ADS)

    Slocum, David M.; Slingerland, Elizabeth J.; Giles, Robert H.; Goyette, Thomas M.

    2013-09-01

    The water vapor continuum absorption spectrum was investigated using Fourier Transform Spectroscopy. The transmission of broadband terahertz radiation from 0.300 to 1.500 THz was recorded for multiple path lengths and relative humidity levels. The absorption coefficient as a function of frequency was determined and compared with theoretical predictions and available water vapor absorption data. The prediction code is able to separately model the different parts of atmospheric absorption for a range of experimental conditions. A variety of conditions were accurately modeled using this code including both self and foreign gas broadening for low and high water vapor pressures for many different measurement techniques. The intensity and location of the observed absorption lines were also in good agreement with spectral databases. However, there was a discrepancy between the resonant line spectrum simulation and the observed absorption spectrum in the atmospheric transmission windows caused by the continuum absorption. A small discrepancy remained even after using the best available data from the literature to account for the continuum absorption. From the experimental and resonant line simulation spectra the air-broadening continuum parameter was calculated and compared with values available in the literature.

  17. Highly Ionized Fe-K Absorption Line from Cygnus X-1 in the High/Soft State Observed with Suzaku

    NASA Astrophysics Data System (ADS)

    Yamada, S.; Torii, S.; Mineshige, S.; Ueda, Y.; Kubota, A.; Gandhi, P.; Done, C.; Noda, H.; Yoshikawa, A.; Makishima, K.

    2013-04-01

    We present observations of a transient He-like Fe Kα absorption line in Suzaku observations of the black hole binary Cygnus X-1 on 2011 October 5 near superior conjunction during the high/soft state, which enable us to map the full evolution from the start to the end of the episodic accretion phenomena or dips for the first time. We model the X-ray spectra during the event and trace their evolution. The absorption line is rather weak in the first half of the observation, but instantly deepens for ~10 ks, and weakens thereafter. The overall change in equivalent width is a factor of ~3, peaking at an orbital phase of ~0.08. This is evidence that the companion stellar wind feeding the black hole is clumpy. By analyzing the line with a Voigt profile, it is found to be consistent with a slightly redshifted Fe XXV transition, or possibly a mixture of several species less ionized than Fe XXV. The data may be explained by a clump located at a distance of ~1010-12 cm with a density of ~10(- 13)-(- 11) g cm-3, which accretes onto and/or transits the line of sight to the black hole, causing an instant decrease in the observed degree of ionization and/or an increase in density of the accreting matter. Continued monitoring for individual events with future X-ray calorimeter missions such as ASTRO-H and AXSIO will allow us to map out the accretion environment in detail and how it changes between the various accretion states.

  18. Ultraviolet Spectra of Comets Observed with the International Ultraviolet Explorer Satellite Observatory.

    NASA Astrophysics Data System (ADS)

    Weaver, Harold Anthony, Jr.

    Ultraviolet spectra of seven comets observed with the International Ultraviolet Explorer (IUE) satellite are presented. Observations of comet Bradfield (1979 X) made in early 1980 allow a comprehensive study of the production of water by this comet. By comparing the observations to the predictions of two water models of the coma (Haser and vectorial), it is determined that these measurements support the idea of a comet composed principally of water ice. The vaporization of the water has a rather unexpected heliocentric variation, decreasing as r('-3.7) over the entire range of observations. Atomic carbon is relatively abundant in the coma of comet Bradfield; the production rate of carbon is roughly 5-10% of the water production rate. Analysis of the spatial brightness profiles of the strongest atomic carbon emission does not reveal the identity of the source of the observed carbon, but the data are apparently inconsistent with a photodissociation source that is either CO or CO(,2). A comparison of the ultraviolet spectrum of periodic comet Encke, recorded by the IUE between 1980 October 24 and November 5, with similar spectra of short and long period comets shows the gaseous composition of P/Encke to be virtually identical to that of the other comets. If P/Encke is indeed the remains of a once giant comet, this similarity implies a homogeneous structure for the cometary ice nucleus. The OH(0,0) band brightness distribution shows a spatial variation similar to the visible fan-shaped image of the comet. Comets P/Tuttle (1980h), P/Stephan-Oterma (1980g), and Meier (1980q) were observed during November-December 1980 with IUE, while comets P/Borrelly (1980i) and Panther (1980u) were observed with IUE on 6 March 1981. The spectra of these comets are compared with those of comets Bradfield (1979 X) and P/Encke, as well as with each other. In order to simplify the interpretation of the data and to minimize the dependence upon a specific model, the spectra are compared at

  19. Thermal-infrared spectral observations of geologic materials in emission

    NASA Technical Reports Server (NTRS)

    Christensen, Philip R.; Luth, Sharon J.

    1987-01-01

    The thermal-infrared spectra of geologic materials in emission were studied using the prototype Thermal Emission Spectrometer (TES). A variety of of processes and surface modifications that may influence or alter the spectra of primary rock materials were studied. It was confirmed that thermal emission spectra contain the same absorption features as those observed in transmission and reflection spectra. It was confirmed that the TES instrument can be used to obtain relevant spectra for analysis of rock and mineral composition.

  20. STIS Observations of the Intrinsic UV Absorption in the Dwarf Seyfert Nucleus of NGC 4395

    NASA Astrophysics Data System (ADS)

    Kraemer, Steven

    2002-07-01

    The Sd IV dwarf galaxy NGC 4395 is one of the nearest {d 4.2 Mpc} and least luminous {L_bol 10^41 ergs s^-1} examples of Seyfert 1 galaxies. Furthermore, it is the only known example of an active nucleus within a bulgeless, extreme late-type galaxy. This unique object possesses all of the classic Seyfert 1 properties in miniature, including broad and narrow emission lines and highly variable X-ray emission, presumably powered by a small {few x 10^4 M_odot} black hole. Furthermore, we have discovered evidence for blueshifted, intrinsic absorption lines in the UV {C IV LambdaLambda1548.2, 1550.8}, while X-ray spectra show the presence of bound-free edges from O VII and O VIII. We propose HST/STIS echelle observations to determine the properties {ionization states, column densities, velocity coverages, covering factors} of the intrinsic UV absorbers in NGC 4395. Due to the high covering factor of its narrow-line emission, NGC 4395 offers the best case for testing the connection between the absorbers and the narrow-line region {NLR}. Furthermore, an empirical comparison of its absorption properties with those in higher luminosity active galactic nuclei {AGN} will provide valuable constraints on dynamical models of the absorbers, which make predictions that are strongly dependent on luminosity and/or central black hole mass.

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

    NASA Astrophysics Data System (ADS)

    Aydarous, Abdulkadir

    2016-05-01

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

  2. Electronic absorption and MCD spectra of M sub 2 (TMB) sub 4 sup 2+ , M = Rh and Ir. A valence-bond description of the upper electronic excited states

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Smith, D.C.; Miskowski, V.M.; Gray, H.B.

    1990-05-09

    Electronic absorption and magnetic circular dichroism (MCD) spectra of Rh{sub 2}(TMB){sub 4}{sup 2+} and Ir{sub 2}(TMB){sub 4}{sup 2+} are reported along with polarized single-crystal absorption spectra of (Ir{sub 2}(TMB){sub 4})(B(C{sub 6}H{sub 5}){sub 4}){sub 2} {times} CH{sub 3}C{sub 6}H{sub 5} (TMB = 2,5-diisocyano-2,5-dimethylhexane). Interpretation of the spectra is based on a valence-bond model that accommodates highly perturbed dimer transitions as well as monomer-like dimer excitations. In this model, half of the dimer electronic excited states possess ionic character; these states involve metal-to-metal charge transfer (MMCT). The most prominent of the weak features ({approximately} 430 nm) is assigned to the transition tomore » {sup 1}A{sub 1g} (a single-center d{sub z{sup 2}} {yields} p{sub z} excitation). High-energy features ({lambda} < 300 nm) in the spectra of Rh{sub 2}(TMB){sub 4}{sup 2+} and Ir{sub 2}(TMB){sub 4}{sup 2+} are assigned to MMCT arising from d{sub xzyz} {yields} p{sub z} excitations.« less

  3. Observation of soft X-ray spectra from a Seyfert 1 and a narrow emission-line galaxy

    NASA Technical Reports Server (NTRS)

    Singh, K. P.; Garmire, G. P.; Nousek, J.

    1985-01-01

    The 0.2-40 keV X-ray spectra of the Seyfert 1 galaxy Mrk 509 and the narrow emission-line galaxy NGC 2992 are analyzed. The results suggest the presence of a steep soft X-ray component in Mrk 509 in addition to the well-known Gamma = 1.7 component found in other active galactic nuclei in the 2-40 keV energy range. The soft X-ray component is interpreted as due to thermal emission from a hot gas, probably associated with the highly ionized gas observed to be outflowing from the galaxy. The X-ray spectrum of NGC 2992 does not show any steepening in the soft X-ray band and is consistent with a single power law (Gamma = 1.78) with very low absorbing column density of 4 x 10 to the 21st/sq cm. A model with partial covering of the nuclear X-ray source is preferred, however, to a simple model with a single power law and absorption.

  4. Temperature dependence of Fe/++/ crystal field spectra - Implications to mineralogical mapping of planetary surfaces

    NASA Technical Reports Server (NTRS)

    Sung, C.-M.; Singer, R. B.; Parkin, K. M.; Burns, R. G.; Osborne, M.

    1977-01-01

    Results are reported of Fe(++) crystal field spectral measurements for olivines and pyroxenes up to 400 C. The results are correlated with crystal structure data at elevated temperatures, and the validity of remote-sensed identifications of minerals on hot surfaces of the moon and Mercury is assessed. Two techniques were used to obtain spectra of minerals at elevated temperatures using a spectrophotometer. One employed a diamond cell assembly or a specially designed sample holder to measure polarized absorption spectra of heated single crystals. For the other technique, a sample holder was designed to attach to a diffuse reflectance accessory to produce reflectance spectra of heated powdered samples. Polarized absorption spectra of forsterite at 20-400 C are shown in a graph. Other graphs show the temperature dependence of Fe(++) crystal field bands in olivines, the diffuse reflectance spectra of olivine at 40-400 C, the polarization absorption spectra of orthopyroxene at 30-400 C, the diffuse reflectance spectra of pigeonite at 40-400 C, and unpolarized absorption spectra of lunar pyroxene from Apollo 15 rock 15058.

  5. Airborne interferometer for atmospheric emission and solar absorption.

    PubMed

    Keith, D W; Dykema, J A; Hu, H; Lapson, L; Anderson, J G

    2001-10-20

    The interferometer for emission and solar absorption (INTESA) is an infrared spectrometer designed to study radiative transfer in the troposphere and lower stratosphere from a NASA ER-2 aircraft. The Fourier-transform spectrometer (FTS) operates from 0.7 to 50 mum with a resolution of 0.7 cm(-1). The FTS observes atmospheric thermal emission from multiple angles above and below the aircraft. A heliostat permits measurement of solar absorption spectra. INTESA's calibration system includes three blackbodies to permit in-flight assessment of radiometric error. Results suggest that the in-flight radiometric accuracy is ~0.5 K in the mid-infrared.

  6. The Role of Exotic Molecules In Model Exoplanet Spectra

    NASA Astrophysics Data System (ADS)

    Chang, Caroline; Iyer, Nandini; Morley, Caroline; Fortney, Jonathan J.

    2016-01-01

    We present the absorption signatures of 21 elemental and molecular species normally found in observed planetary spectra. Fifty model exoplanet spectra that span temperatures from 400 to 2000 K, gravities from 100 to 1000 m/s2, and are 0.3-3 times solar metallicity composition are obtained by converting the pressure-temperature profiles through publicly available radiative transfer code (DISORT), assuming chemical equilibrium conditions. We explore the dependency of an individual specie's effect on a spectrum in the near-IR by removing its equilibrium abundance or enriching the specie's abundance. While testing for the individual effect of each species, it is found that the temperature is a key property for identifying absorption features in this diverse set of model spectra. Strong and abundant absorbers such as CO and CH4 are not as prevalent in high temperature models over 1200 K as H2O at 0.9-2.2 and 2.3-4.1 microns. In addition, we investigate the vertical mixing and disequilibrium of CO and CH4 and find features of these carbon species at 3.3-4.2 and 4.3-5.0 microns across all models. Trace species such as NH3 and Na exhibit prevalent signatures in cold planets (~400-800 K) at the 1-1.1, 1.3-1.5, and 1.6-1.8 micron ranges. A consistent PH3 feature is identified for 400 K spectra at 4-4.8 microns. In our hot model spectra with temperatures greater than 1400 K, TiO shows more significant absorption features than VO, suggesting that these molecules potentially play separate roles in determining thermal inversions. Hydrocarbons such as C2H2 with abundances higher than 10-4 exhibit prevalent absorption features at ~4.2-4.5 microns, indicating that photochemical reactions may be needed to further enrich these abundances. A table of these signatures at their respective temperatures, gravities, and metallicities is presented here. This research presented here was conducted by high-school students under the auspices of the University of California Santa Cruz's Science

  7. Nimbus 4 IRIS spectra in the 750-1250 wavelengths/cm atmospheric window region

    NASA Technical Reports Server (NTRS)

    Kunde, V. G.; Conrath, B. J.; Hanel, R. A.; Prabhakara, C.

    1974-01-01

    Present operational schemes for infrared remote sounding measurements of surface temperature use the 899 wavelengths/cm atmospheric window region. Spectra from the Nimbus 4 IRIS in the 750 to 1250 wavelengths/cm region are analyzed. Comparison of the actual surface temperature and the observed brightness temperature at 10 wavelengths/cm resolution shows that the clearest windows were at 936 and 960 wavelengths/cm. Although there is a small amount of CO2 absorption in these regions, this is compensated for by a decrease in water vapor continuum absorption. Atmospheric absorption was 0.5 K less than experienced by the 899 wavelengths/cm window.

  8. Correction of Near-infrared High-resolution Spectra for Telluric Absorption at 0.90–1.35 μm

    NASA Astrophysics Data System (ADS)

    Sameshima, Hiroaki; Matsunaga, Noriyuki; Kobayashi, Naoto; Kawakita, Hideyo; Hamano, Satoshi; Ikeda, Yuji; Kondo, Sohei; Fukue, Kei; Taniguchi, Daisuke; Mizumoto, Misaki; Arai, Akira; Otsubo, Shogo; Takenaka, Keiichi; Watase, Ayaka; Asano, Akira; Yasui, Chikako; Izumi, Natsuko; Yoshikawa, Tomohiro

    2018-07-01

    We report a method of correcting a near-infrared (0.90–1.35 μm) high-resolution (λ/Δλ ∼ 28,000) spectrum for telluric absorption using the corresponding spectrum of a telluric standard star. The proposed method uses an A0 V star or its analog as a standard star from which on the order of 100 intrinsic stellar lines are carefully removed with the help of a reference synthetic telluric spectrum. We find that this method can also be applied to feature-rich objects having spectra with heavily blended intrinsic stellar and telluric lines and present an application to a G-type giant using this approach. We also develop a new diagnostic method for evaluating the accuracy of telluric correction and use it to demonstrate that our method achieves an accuracy better than 2% for spectral parts for which the atmospheric transmittance is as low as ∼20% if telluric standard stars are observed under the following conditions: (1) the difference in airmass between the target and the standard is ≲ 0.05; and (2) that in time is less than 1 hr. In particular, the time variability of water vapor has a large impact on the accuracy of telluric correction and minimizing the difference in time from that of the telluric standard star is important especially in near-infrared high-resolution spectroscopic observation.

  9. Novel absorptivity centering method utilizing normalized and factorized spectra for analysis of mixtures with overlapping spectra in different matrices using built-in spectrophotometer software

    NASA Astrophysics Data System (ADS)

    Lotfy, Hayam Mahmoud; Omran, Yasmin Rostom

    2018-07-01

    A novel, simple, rapid, accurate, and economical spectrophotometric method, namely absorptivity centering (a-Centering) has been developed and validated for the simultaneous determination of mixtures with partially and completely overlapping spectra in different matrices using either normalized or factorized spectrum using built-in spectrophotometer software without a need of special purchased program. Mixture I (Mix I) composed of Simvastatin (SM) and Ezetimibe (EZ) is the one with partial overlapping spectra formulated as tablets, while mixture II (Mix II) formed by Chloramphenicol (CPL) and Prednisolone acetate (PA) is that with complete overlapping spectra formulated as eye drops. These procedures do not require any separation steps. Resolution of spectrally overlapping binary mixtures has been achieved getting recovered zero-order (D0) spectrum of each drug, then absorbance was recorded at their maxima 238, 233.5, 273 and 242.5 nm for SM, EZ, CPL and PA, respectively. Calibration graphs were established with good correlation coefficients. The method shows significant advantages as simplicity, minimal data manipulation besides maximum reproducibility and robustness. Moreover, it was validated according to ICH guidelines. Selectivity was tested using laboratory-prepared mixtures. Accuracy, precision and repeatability were found to be within the acceptable limits. The proposed method is good enough to be applied to an assay of drugs in their combined formulations without any interference from excipients. The obtained results were statistically compared with those of the reported and official methods by applying t-test and F-test at 95% confidence level concluding that there is no significant difference with regard to accuracy and precision. Generally, this method could be used successfully for the routine quality control testing.

  10. Novel absorptivity centering method utilizing normalized and factorized spectra for analysis of mixtures with overlapping spectra in different matrices using built-in spectrophotometer software.

    PubMed

    Lotfy, Hayam Mahmoud; Omran, Yasmin Rostom

    2018-07-05

    A novel, simple, rapid, accurate, and economical spectrophotometric method, namely absorptivity centering (a-Centering) has been developed and validated for the simultaneous determination of mixtures with partially and completely overlapping spectra in different matrices using either normalized or factorized spectrum using built-in spectrophotometer software without a need of special purchased program. Mixture I (Mix I) composed of Simvastatin (SM) and Ezetimibe (EZ) is the one with partial overlapping spectra formulated as tablets, while mixture II (Mix II) formed by Chloramphenicol (CPL) and Prednisolone acetate (PA) is that with complete overlapping spectra formulated as eye drops. These procedures do not require any separation steps. Resolution of spectrally overlapping binary mixtures has been achieved getting recovered zero-order (D 0 ) spectrum of each drug, then absorbance was recorded at their maxima 238, 233.5, 273 and 242.5 nm for SM, EZ, CPL and PA, respectively. Calibration graphs were established with good correlation coefficients. The method shows significant advantages as simplicity, minimal data manipulation besides maximum reproducibility and robustness. Moreover, it was validated according to ICH guidelines. Selectivity was tested using laboratory-prepared mixtures. Accuracy, precision and repeatability were found to be within the acceptable limits. The proposed method is good enough to be applied to an assay of drugs in their combined formulations without any interference from excipients. The obtained results were statistically compared with those of the reported and official methods by applying t-test and F-test at 95% confidence level concluding that there is no significant difference with regard to accuracy and precision. Generally, this method could be used successfully for the routine quality control testing. Copyright © 2018 Elsevier B.V. All rights reserved.

  11. Reevaluation of lunar and Martian spectra in the mid-IR region.

    PubMed

    Plendl, J N; Plendl, H S

    1982-12-15

    A reference point method has been developed to correct infrared spectra from the moon and other celestial objects for selective absorption in the earth's atmosphere. The method is applied to lunar spectra that were obtained 2.3 km above sea level within the two atmospheric IR windows. The results indicate that SiO(2) and Al(2)O(3) are major mineral constituents in the four large surface areas analyzed in agreement with the localized probings at spacecraft landing sites. In addition, IR spectra from Martian dust clouds that were observed from the Mariner 9 spacecraft are examined. The principal sources of radiation in this case appear to be Al(2)O(3) and sulfur.

  12. Method and apparatus for aerosol particle absorption spectroscopy

    DOEpatents

    Campillo, Anthony J.; Lin, Horn-Bond

    1983-11-15

    A method and apparatus for determining the absorption spectra, and other properties, of aerosol particles. A heating beam source provides a beam of electromagnetic energy which is scanned through the region of the spectrum which is of interest. Particles exposed to the heating beam which have absorption bands within the band width of the heating beam absorb energy from the beam. The particles are also illuminated by light of a wave length such that the light is scattered by the particles. The absorption spectra of the particles can thus be determined from an analysis of the scattered light since the absorption of energy by the particles will affect the way the light is scattered. Preferably the heating beam is modulated to simplify the analysis of the scattered light. In one embodiment the heating beam is intensity modulated so that the scattered light will also be intensity modulated when the particles absorb energy. In another embodiment the heating beam passes through an interferometer and the scattered light reflects the Fourier Transform of the absorption spectra.

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

    PubMed

    Basavaraja, Jana; Suresh Kumar, H M; 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. Copyright © 2015. Published by Elsevier B.V.

  14. Far-infrared spectra of acetanilide revisited

    NASA Astrophysics Data System (ADS)

    Spire, A.; Barthes, M.; Kellouai, H.; De Nunzio, G.

    2000-03-01

    A new investigation of the temperature dependence of the far-infrared spectra of acetanilide and some isotopomers is presented. Four absorption bands are considered at 31, 42, 64, and 80 cm-1, and no significant change of their integrated intensity is observed when reducing the temperature. The temperature induced frequency shift values and other properties of these bands are consistent with an assignment as anharmonic lattice phonons. These results rule out the assignment of the 64, 80, and 106 cm-1 bands as normal modes of the polaronic excitation, as previously suggested.

  15. Studies in mid-infrared spectropolarimetry - II. An atlas of spectra

    NASA Astrophysics Data System (ADS)

    Smith, Craig H.; Wright, Christopher M.; Aitken, David K.; Roche, Patrick F.; Hough, James H.

    2000-02-01

    We present 8-13μm spectropolarimetry of 55 sources and 16-22μm spectropolarimetry of six of these. This represents a substantial fraction of star formation regions that can be observed in this way with current technology on 4-m class telescopes (i.e. brighter than about 20Jy at 10μm in a 4-arcsec beam). Most of the sources are embedded young stellar objects (YSOs), Hii regions containing sites of star formation or bipolar protoplanetary nebulae (PPN), although a few other sources (e.g. NGC 1068, MWC 349) are also included. The majority have oxygen-rich chemistry but there are three carbon-rich sources. Many of the oxygen-rich sources show deep silicate absorption overlying featureless or optically thin silicate emission. Absorptive polarization with polarization per optical depth (paτ)~=1-3 per cent is common, and many also show evidence for an emissive polarization component as well, although pure polarization in emission is rare. The observed ranges of paτ and pe are very similar, rather surprising in view of their origin from very different environments. Typically the absorptive polarization profiles are similar to the archetypal silicate polarization found in OMC1 BN, but an exception is AFGL 2591, which displays an additional narrow polarization feature at 11.2μm, which has been attributed to annealed silicates. Many of the intensity absorption spectra also show an inflection near 11.2μm, which might also be attributable to annealed silicates. The carbon-rich sources have nearly featureless polarizations in the 0.5-1per cent range, which we ascribe to dichroism in carbon-based grains; this is the first evidence that such grains can be aligned. In two of these sources the polarization appears to be caused by absorption by SiC. A few of the polarization spectra have no straightforward interpretation.

  16. Computer modeling of bidirectional spectra: the role of geometry of illumination/observation

    NASA Astrophysics Data System (ADS)

    Grynko, Ye.; Shkuratov, Yu.; Mall, U.

    Reflectance spectroscopy is widely used in the remote sensing of the Moon. Ground based and space spectrophotometric observations provide information about physical properties and chemical composition of lunar regolith. The main spectral features such as spectral slope and parameters of the absorption bands are different for different minerals and depend on the surface roughness, particle size, degrees of maturity and cristallinity, etc. In order to interpret reflectance measurements a model describing the light interaction with a regolith-like surface is needed. However, the problem of light scattering in dense particulate media consisting of irregular particles larger than the wavelength of light (which is the case for lunar regolith) has not yet been solved and only approximate models exist. Spectrophotometric properties of such surfaces can be analyzed in the geometric optics approach with one-dimensional (1-D) light scattering models (e.g., [1]). Although the 1-D models are successfully applied to interprete planetary regolith spectra they do not give an answer how spectral features depend on the geometrical illumination/observation condition of the surface. Laboratory measurements prove that the changing lighting conditions play a significant role in the formation of the above mentioned spectral features [2, 3]. In the presented work we use computer modeling to simulate light reflection from a regolith-like surface. Our computer experiment includes two stages: The simulation of the medium and ray tracing [4, 5]. Particles with random irregular shape are randomly distributed in a cyclically closed model volume which forms a semi-infinite medium (surface). Their surface is described by flat facets.The applied technique uses a Monte Carlo ray tracing method with parallel rays falling under a given angle relative to the average surface normal. The interaction of a ray with a particle surface facet is determined by Fresnel formulas and Snell's law. The model

  17. High Sensitivity Absorption Spectroscopy on Ti II VUV Resonance Lines of Astrophysical Interest

    NASA Astrophysics Data System (ADS)

    Wiese, Lm; Fedchak, Ja; Lawler, Je

    2000-06-01

    The neutral hydrogen regions of the Interstellar Medium (ISM) of our Galaxy and distant galaxies produce simple absorption spectra because most metals are singly ionized and in their ground fine structure level. Elemental abundance measurements and other studies of the ISM rely on accurate atomic oscillator strengths (f-values) for a few key lines in the second spectra of Ti and other metals. The Ti II VUV resonance lines at 1910.6 and 1910.9 Åare important in absorption line systems in which quasars provide the continuum and the ISM of intervening galaxies is observed. Some of these absorption line systems are redshifted to the visible and observed with ground based telescopes. We report the first laboratory measurement of these Ti II VUV resonance lines. Using High Sensitivity Absorption Spectroscopy, we determined f-values for the 1910 Ålines relative to well-known Ti II resonance lines at 3067 and 3384 ÅContinuum radiation from an Aladdin Storage Ring bending magnet at the Synchrotron Radiation Center (SRC) is passed through a discharge plasma containing Ti^+. The transmitted light is analyzed by our 3m vacuum echelle spectrometer equipped with VUV sensitive CCD array. The resolving power of our spectrometer/detector array is 300,000. F-values are determined to within 10%.

  18. The CO2 absorption spectrum in the 2.3 μm transparency window by high sensitivity CRDS: (II) Self-absorption continuum

    NASA Astrophysics Data System (ADS)

    Mondelain, D.; Vasilchenko, S.; Čermák, P.; Kassi, S.; Campargue, A.

    2017-01-01

    The CO2 absorption continuum near 2.3 μm is determined for a series of sub atmospheric pressures (250-750 Torr) by high sensitivity Cavity Ring Down Spectroscopy. An experimental procedure consisting in injecting successively a gas flow of CO2 and synthetic air, keeping constant the gas pressure in the CRDS cell, has been developed. This procedure insures a high stability of the spectra baseline by avoiding changes of the optical alignment due to pressure changes. The CO2 continuum was obtained as the difference between the CO2 absorption coefficient and a local lines simulation using a Voigt profile truncated at ±25 cm-1. Following the results of the preceding analysis of the CO2 rovibrational lines (Vasilchenko S et al. J Quant Spectrosc Radiat Transfer 10.1016/j.jqsrt.2016.07.002, a CO2 line list with intensities obtained by variational calculations and empirical line positions was preferred to the HITRAN line list. A quadratic pressure dependence of the absorption continuum is observed, with an average binary absorption coefficient increasing from 2 to 4×10-8 cm-1 amagat-2 between 4320 and 4380 cm-1. The obtained continuum is found in good agreement with a previous measurement using much higher densities (20 amagat) and a low resolution grating spectrograph and is consistent with values currently used in the analysis of Venus spectra.

  19. THE tilde{A}-tilde{X} AND tilde{B}-tilde{X} ABSORPTIONS OF NO_3 TRAPPED IN SOLID NEON

    NASA Astrophysics Data System (ADS)

    Jacox, Marilyn E.; Thompson, Warren E.

    2009-06-01

    Absorptions arising from the tilde{A}-tilde{X} transition of normal and isotopically substituted NO_3 have been observed between 7500 and 9500 cm^{-1}. Details of the spectra will be discussed and assignments will be proposed. Absorptions arising from the tilde{B}-tilde{X} transition of NO_3, with band origin near 15 000 cm^{-1}, have also been observed for the normal species and two of its isotopologues which possess D_{3h} symmetry. As in the gas phase, the absorptions are broadened because of predissociation. The observed band structure corresponds closely with that reported for the gas-phase molecule.

  20. High temperature crystal field spectra of transition metal-bearing minerals - Relevance to remote-sensed spectra of planetary surfaces

    NASA Technical Reports Server (NTRS)

    Parkin, K. M.; Burns, R. G.

    1980-01-01

    It is pointed out that transition metal ions in silicate minerals, glasses, and crystalline and amorphous oxyhydroxides and salts contribute to the visible-near infrared spectral profiles of planetary surfaces. Investigations are conducted to obtain spectral information which might be helpful in the interpretation of the remote-sensed spectra of planetary surfaces. A description is presented of the results of high temperature crystal field spectral measurements of a variety of heated minerals containing Cr(3+), Fe(3+), Fe(++), and Mn(++) ions in different coordination symmetries, taking into account a correlation of the temperature-induced variations with those previously observed for octahedrally coordinated Fe(++)-bearing silicates. The employed experimental methods are also discussed, giving attention to the preparation of the samples, the determination of the absorption spectra, electron microprobe analyses, and the curve fitting procedure.

  1. Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    George, S.DeBeer; Petrenko, T.; Neese, F.

    2009-05-14

    Iron K-edge X-ray absorption pre-edge features have been calculated using a time-dependent density functional approach. The influence of functional, solvation, and relativistic effects on the calculated energies and intensities has been examined by correlation of the calculated parameters to experimental data on a series of 10 iron model complexes, which span a range of high-spin and low-spin ferrous and ferric complexes in O{sub h} to T{sub d} geometries. Both quadrupole and dipole contributions to the spectra have been calculated. We find that good agreement between theory and experiment is obtained by using the BP86 functional with the CP(PPP) basis setmore » on the Fe and TZVP one of the remaining atoms. Inclusion of solvation yields a small improvement in the calculated energies. However, the inclusion of scalar relativistic effects did not yield any improved correlation with experiment. The use of these methods to uniquely assign individual spectral transitions and to examine experimental contributions to backbonding is discussed.« less

  2. Multiple Absorption Components in the Post-Periastron He I P Cygni Absorption Troughs of Eta Carinae

    NASA Technical Reports Server (NTRS)

    Richardson, Noel D.; Damineli, Augusto; Gull, Ted; Moffat, Anthony; Groh, Jose; St.-Jean, Lucas; Walter, Frederick M.; Teodoro, Mairan; Madura, Tom; Corcoran, Michael; hide

    2015-01-01

    We have obtained more than 100 high spectral resolution (R approx. 90,000) spectra of the massive binary star eta Carinae since 2012 in an effort to continue our orbital and long-term echelle monitoring of this extreme binary (Richardson et al. 2010, AJ, 139, 1534) with the CHIRON spectrograph on the CTIO 1.5 m telescope (Tokovinin et al. 2013, PASP, 125, 1336) in the 4550-7500A region. We increased our monitoring efforts and observation frequency as the periastron event of 2014 has approached, and resumed observations in October. We note that since mid-October, we have observed unusual multiple absorption components in the P Cygni troughs of the He I lines (4714, 5876, 6678, and 7065; 4921 and 5015 are blended with Fe II). In particular, we note that these components extend to -700 km/s, well beyond the terminal wind speed of the primary. These absorptions are likely related to clumps and turbulence in the wind-wind collision region and bow shock, as suggested by the high-velocity absorption observed by Groh et al. (2010, A&A, 519, 9) in the He I 10830A transition and our pre-periastron observations (Richardson et al. 2014, ATel #6336). In these cases, we suspect that we look along an arm of the shock cone and that we see a fast absorption change from the other collision region shortly after periastron. Further, high spectral resolution data are highly encouraged, especially for resolving powers greater than 50,000. These observations were obtained with the CTIO 1.5 m telescope, operated by the SMARTS Consortium, and were obtained through both SMARTS and NOAO programs 2012A-0216, 2012B-0194, and 2013b-0328. We thank Emily MacPherson (Yale) for her efforts in scheduling the observations that we have and will obtain in the coming weeks and months.

  3. Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments.

    PubMed

    Meng, Yan; Wu, Qi; Chen, Lei; Wangmo, Sonam; Gao, Yang; Wang, Zhigang; Zhang, Rui-Qin; Ding, Dajun; Niehaus, Thomas A; Frauenheim, Thomas

    2013-12-21

    To promote possible applications of graphene in molecular identification based on stacking effects, in particular in recognizing aromatic amino acids and even sequencing nucleobases in life sciences, we comprehensively study the interaction between graphene segments and different cyclic organic hydrocarbons including benzene (C6H6), cyclohexane (C6H12), benzyne (C6H4), cyclohexene (C6H10), 1,3-cyclohexadiene (C6H8(1)) and 1,4-cyclohexadiene (C6H8(2)), using the density-functional tight-binding (DFTB) method. Interestingly, we find obviously different characteristics in Raman vibrational and ultraviolet visible absorption spectra of the small molecules adsorbed on the graphene sheet. Specifically, we find that both spectra involve clearly different characteristic peaks, belonging to the different small molecules upon adsorption, with the ones of ionized molecules being more substantial. Further analysis shows that the adsorptions are almost all due to the presence of dispersion energy in neutral cases and involve charge transfer from the graphene to the small molecules. In contrast, the main binding force in the ionic adsorption systems is the electronic interaction. The results present clear signatures that can be used to recognize different kinds of aromatic hydrocarbon rings on graphene sheets. We expect that our findings will be helpful for designing molecular recognition devices using graphene.

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

    NASA Technical Reports Server (NTRS)

    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.

  5. Time-varying sodium absorption in the Type Ia supernova 2013gh

    DOE PAGES

    Ferretti, Raphael; Amanullah, R.; Goobar, A.; ...

    2016-07-18

    Context. Temporal variability of narrow absorption lines in high-resolution spectra of Type Ia supernovae (SNe Ia) is studied to search for circumstellar matter. Time series which resolve the profiles of absorption lines such as Na I D or Ca II H&K are expected to reveal variations due to photoionisation and subsequent recombination of the gases. The presence, composition, and geometry of circumstellar matter may hint at the elusive progenitor system of SNe Ia and could also affect the observed reddening law. Aims. To date, there are few known cases of time-varying Na I D absorption in SNe Ia, all ofmore » which occurred during relatively late phases of the supernova (SN) evolution. Photoionisation, however, is predicted to occur during the early phases of SNe Ia, when the supernovae peak in the ultraviolet. We attempt, therefore, to observe early-time absorption-line variations by obtaining high-resolution spectra of SNe before maximum light. Methods. In this paper, we have obtained photometry and high-resolution spectroscopy of SNe Ia 2013gh and iPTF 13dge, to search for absorption-line variations. Furthermore, we study interstellar absorption features in relation to the observed photometric colours of the SNe. Results. Both SNe display deep Na I D and Ca II H&K absorption features. Furthermore, small but significant variations are detected in a feature of the Na I D profile of SN 2013gh. The variations are consistent with either geometric effects of rapidly moving or patchy gas clouds or photoionisation of Na I gas at R ≈ 10 19 cm from the explosion. Conclusions. Our analysis indicates that it is necessary to focus on early phases to detect photoionisation effects of gases in the circumstellar medium of SNe Ia. Different absorbers such as Na I and Ca II can be used to probe for matter at different distances from the SNe. Finally, the nondetection of variations during early phases makes it possible to put limits on the abundance of the species at those

  6. Polarized IR-microscope spectra of guanidinium hydrogenselenate single crystal.

    PubMed

    Drozd, M; Baran, J

    2005-10-01

    The polarized IR-microscope spectra of C(NH2)3.HSeO4 small single crystal samples were measured at room temperature. The spectra are discussed with the framework of oriented gas model approximation and group theory. The stretching nuOH vibration of the hydrogen bond with the O...O distance of 2.616 A gives characteristic broad AB-type absorption in the IR spectra. The changes of intensity of the AB bands in function of polarizer angle are described. Detailed assignment for bands derived from stretching and bending modes of selenate anions and guanidinium cations were performed. The observed intensities of these bands in polarized infrared spectra were correlated with theoretical calculation of directional cosines of selected transition dipole moments for investigated crystal. The vibrational studies seem to be helpful in understanding of physical and chemical properties of described compound and also in design of new complexes with exactly defined behaviors.

  7. Polarised IR-microscope spectra of guanidinium hydrogensulphate single crystal.

    PubMed

    Drozd, M; Baran, J

    2006-07-01

    Polarised IR-microscope spectra of C(NH(2))(3)*HSO(4) small single crystal samples were measured at room temperature. The spectra are discussed on the basis of oriented gas model approximation and group theory. The stretching nuOH vibration of the hydrogen bond with the Ocdots, three dots, centeredO distance of 2.603A gives characteristic broad AB-type absorption in the IR spectra. The changes of intensity of the AB bands in function of polariser angle are described. Detailed assignments for bands derived from stretching and bending modes of sulphate anions and guanidinium cations were performed. The observed intensities of these bands in polarised infrared spectra were correlated with theoretical calculation of directional cosines of selected transition dipole moments for investigated crystal. The vibrational studies seem to be helpful in understanding of physical and chemical properties of described compound and also in design of new complexes with exactly defined behaviors.

  8. Exploring the Time Evolution of Cool Metallic Absorption Features in UV Burst Spectra

    NASA Astrophysics Data System (ADS)

    Belmes, K.; Madsen, C. A.; DeLuca, E.

    2017-12-01

    UV bursts are compact brightenings in active regions that appear in UV images. They are identified through three spectroscopic features: (1) broadening and intensification of NUV/FUV emission lines, (2) the presence of optically thin Si IV emission, and (3) the presence of absorption features from cool metallic ions. Properties (2) and (3) imply that bursts exist at transition region temperatures (≥ 80,000 K) but are located in the cooler lower chromosphere ( 5,000 K). Their energetic and dynamical properties remain poorly constrained. Improving our understanding of this phenomena could help us further constrain the energetic and dynamical properties of the chromosphere, as well as give us insight into whether or not UV bursts contribute to chromospheric and/or coronal heating. We analyzed the time evolution of UV bursts using spectral data from the Interface Region Imaging Spectrograph (IRIS). We inspected Si IV 1393.8 Å line profiles for Ni II 1393.3 Å absorption features to look for signs of heating. Weakening of absorption features over time could indicate heating of the cool ions above the burst, implying that thermal energy from the burst could rapidly conduct upward through the chromosphere. To detect the spectral profiles corresponding to bursts, we applied a four-parameter Gaussian fit to every profile in each observation and took cuts in parameter space to isolate the bursts. We then manually reviewed the remaining profiles by looking for a statistically significant appearance of Ni II 1393.3 Å absorption. We quantified these absorption features by normalizing the Si IV 1393.8 Å emission profiles and measuring the maximum fractional extinction in each. Our preliminary results indicate that Ni II 1393.3 Å absorption may undergo a cycle of strengthening and weakening throughout a burst's lifetime. However, further investigation is needed for confirmation. This work is supported by the NSF-REU solar physics program at SAO, grant number AGS-1560313.

  9. 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

    NASA Technical Reports Server (NTRS)

    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.

  10. Simulations of Effects of Nanophase Iron Space Weather Products on Lunar Regolith Reflectance Spectra

    NASA Astrophysics Data System (ADS)

    Escobar-Cerezo, J.; Penttilä, A.; Kohout, T.; Muñoz, O.; Moreno, F.; Muinonen, K.

    2018-01-01

    Lunar soil spectra differ from pulverized lunar rocks spectra by reddening and darkening effects, and shallower absorption bands. These effects have been described in the past as a consequence of space weathering. In this work, we focus on the effects of nanophase iron (npFe0) inclusions on the experimental reflectance spectra of lunar regolith particles. The reflectance spectra are computed using SIRIS3, a code that combines ray optics with radiative-transfer modeling to simulate light scattering by different types of scatterers. The imaginary part of the refractive index as a function of wavelength of immature lunar soil is derived by comparison with the measured spectra of the corresponding material. Furthermore, the effect of adding nanophase iron inclusions on the reflectance spectra is studied. The computed spectra qualitatively reproduce the observed effects of space weathered lunar regolith.

  11. Computational study of the absorption spectrum of defected ZnS nanoparticles

    NASA Astrophysics Data System (ADS)

    Michos, F. I.; Sigalas, M. M.

    2018-04-01

    Energy levels and absorption spectra of defected ZnS nanoparticles (NPs) were calculated with Density Functional Theory (DFT) and Time Dependent DFT. Several types of defects were examined such as vacancies and substitutions. NPs with S vacancies were found to have their absorption spectra moved to lower energies well inside the visible spectrum with significantly high oscillator strength. Also, NPs with substitution of S atoms with Cl, Br, or I showed significant absorption. In general, this type of defect moves the absorption spectra in lower energies, thus bringing the absorption edge into the visible spectrum, while the unperturbed NPs have absorption edges in the UV region. In addition, ZnS NPs are made from more abundant and less toxic elements than the more commonly used CdSe NPs. For that reason, they may find significant applications in solar cells and other photonic applications, as well as in biosensing applications as biomarkers.

  12. High-energy X-ray spectra of Cygnus XR-1 observed from OSO 8

    NASA Technical Reports Server (NTRS)

    Dolan, J. F.; Crannell, C. J.; Dennis, B. R.; Frost, K. J.; Orwig, L. E.

    1979-01-01

    X-ray spectra of Cygnus XR-1 were measured with the scintillation spectrometer aboard the OSO 8 satellite during a period of one-and-one-half to three weeks in each of the years from 1975 to 1977. Typical spectra of the source between 15 and 250 keV are presented and the spectra are found to be well represented by a single power-law expression whose photon number spectral index is different for the two intensity states that were considered. The observed pivoting effect is consistent with two-temperature accretion disk models of the X-ray emitting region.

  13. Experimental Effects on IR Reflectance Spectra: Particle Size and Morphology

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Beiswenger, Toya N.; Myers, Tanya L.; Brauer, Carolyn S.

    For geologic and extraterrestrial samples it is known that both particle size and morphology can have strong effects on the species’ infrared reflectance spectra. Due to such effects, the reflectance spectra cannot be predicted from the absorption coefficients alone. This is because reflectance is both a surface as well as a bulk phenomenon, incorporating both dispersion as well as absorption effects. The same spectral features can even be observed as either a maximum or minimum. The complex effects depend on particle size and preparation, as well as the relative amplitudes of the optical constants n and k, i.e. the realmore » and imaginary components of the complex refractive index. While somewhat oversimplified, upward-going amplitude in the reflectance spectrum usually result from surface scattering, i.e. rays that have been reflected from the surface without 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. While the effects are well known, we report seminal measurements of reflectance along with quantified particle size of the samples, the sizing obtained from optical microscopy measurements. The size measurements are correlated with 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 understand the effects on the spectral features as a function of the mean grain size of the sample. We report results for both sodium sulfate Na2SO4 as well as ammonium sulfate (NH4)2SO4; the optical constants have been measured for (NH4)2SO4. To go a step further from the field to the laboratory we explore our understanding of particle size effects on reflectance spectra in the field using standoff detection. This has helped identify weaknesses and strengths in detection using standoff distances of up 160 meters away from the Target. The

  14. Particle-in-a-box model of exciton absorption and electroabsorption in conjugated polymers

    NASA Astrophysics Data System (ADS)

    Pedersen, Thomas G.

    2000-12-01

    The recently proposed particle-in-a-box model of one-dimensional excitons in conjugated polymers is applied in calculations of optical absorption and electroabsorption spectra. It is demonstrated that for polymers of long conjugation length a superposition of single exciton resonances produces a line shape characterized by a square-root singularity in agreement with experimental spectra near the absorption edge. The effects of finite conjugation length on both absorption and electroabsorption spectra are analyzed.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Evans, Tyler M.; Murphy, Michael T., E-mail: tevans@astro.swin.edu.au

    2013-12-01

    Recent quasar spectroscopy from the Very Large Telescope (VLT) and Keck suggests that fundamental constants may not actually be constant. To better confirm or refute this result, systematic errors between telescopes must be minimized. We present a new method to directly compare spectra of the same object and measure any velocity shifts between them. This method allows for the discovery of wavelength-dependent velocity shifts between spectra, i.e., velocity distortions, that could produce spurious detections of cosmological variations in fundamental constants. This 'direct comparison' method has several advantages over alternative techniques: it is model-independent (cf. line-fitting approaches), blind, in that spectralmore » features do not need to be identified beforehand, and it produces meaningful uncertainty estimates for the velocity shift measurements. In particular, we demonstrate that, when comparing echelle-resolution spectra with unresolved absorption features, the uncertainty estimates are reliable for signal-to-noise ratios ≳7 per pixel. We apply this method to spectra of quasar J2123–0050 observed with Keck and the VLT and find no significant distortions over long wavelength ranges (∼1050 Å) greater than ≈180 m s{sup –1}. We also find no evidence for systematic velocity distortions within echelle orders greater than 500 m s{sup –1}. Moreover, previous constraints on cosmological variations in the proton-electron mass ratio should not have been affected by velocity distortions in these spectra by more than 4.0 ± 4.2 parts per million. This technique may also find application in measuring stellar radial velocities in search of extra-solar planets and attempts to directly observe the expansion history of the universe using quasar absorption spectra.« less

  16. Structure and electronic absorption spectra of nematogenic alkoxycinnamic acids - a comparative study based on semiempirical and DFT methods.

    PubMed

    Praveen, Pogula Lakshmi; Ojha, Durga Prasad

    2012-04-01

    Structure of nematogenic p-n-Alkoxy cinnamic acids (nOCAC) with various alkyl chain carbon atoms (n = 2, 4, 6, 8) has been optimized using density functional B3LYP with 6-31+G (d) basis set using crystallographic geometry as input. Using the optimized geometry, electronic structure of the molecules has been evaluated using the semiempirical methods and DFT calculations. Molecular charge distribution and phase stability of these systems have been analyzed based on Mulliken and Löwdin population analysis. The electronic absorption spectra of nOCAC molecules have been simulated by employing DFT method, semiempirical CNDO/S and INDO/S parameterizations. Two types of calculations have been performed for model systems containing single and double molecules of nOCAC. UV-Visible spectra have been calculated for all single molecules. The UV stability of the molecules has been discussed in light of the electronic transition oscillator strength (f). The dimer complexes of higher homologues (n = 6, 8) have also been reported to enable the comparison between single and double molecules.

  17. K β X-Ray Emission Spectra of Phosphorus Oxo Acids and Anions

    NASA Astrophysics Data System (ADS)

    Sugiura, Chikara

    1995-03-01

    With a high-resolution two-crystal vacuum spectrometer, the phosphorus Kβ emission spectra in fluorescence are measured for H3PO3 (= H2PHO3), H3PO4, Li3PO4, Na3PO4·12H2O, Na2HPO4, NaH2PO4, K3PO4·nH2O, K2HPO4, KH2PO4, Ca3(PO4)2, CaHPO4·2H2O, Ca(H2PO4)2·H2O, CaHPO3·H2O, Ca(H2PO2)2 and NH4H2PO4. In the phosphate compounds, a weak peak is observed on the high-energy side of the main peak Kβ1 and related to a molecular orbital of t2 symmetry in the PO43- ion. It is shown that the phosphorus Kβ emission spectra are influenced by ligand substitution and cations. The measured Kβ emission spectra of Li3PO4, Na3PO4·12H2O, K3PO4·nH2O and Ca3(PO4)2 are presented along with the previously reported P-K absorption spectra of these phosphate compounds. The emission and absorption spectra are interpreted in terms of available molecular orbitals of the PO43- ion.

  18. The tilt effect in DOAS observations

    NASA Astrophysics Data System (ADS)

    Lampel, Johannes; Wang, Yang; Hilboll, Andreas; Beirle, Steffen; Sihler, Holger; Puķīte, Janis; Platt, Ulrich; Wagner, Thomas

    2017-12-01

    Experience of differential atmospheric absorption spectroscopy (DOAS) shows that a spectral shift between measurement spectra and reference spectra is frequently required in order to achieve optimal fit results, while the straightforward calculation of the optical density proves inferior. The shift is often attributed to temporal instabilities of the instrument but implicitly solved the problem of the tilt effect discussed/explained in this paper. Spectral positions of Fraunhofer and molecular absorption lines are systematically shifted for different measurement geometries due to an overall slope - or tilt - of the intensity spectrum. The phenomenon has become known as the tilt effect for limb satellite observations, where it is corrected for in a first-order approximation, whereas the remaining community is less aware of its cause and consequences. It is caused by the measurement process, because atmospheric absorption and convolution in the spectrometer do not commute. Highly resolved spectral structures in the spectrum will first be modified by absorption and scattering processes in the atmosphere before they are recorded with a spectrometer, which convolves them with a specific instrument function. In the DOAS spectral evaluation process, however, the polynomial (or other function used for this purpose) accounting for broadband absorption is applied after the convolution is performed. In this paper, we derive that changing the order of the two modifications of the spectra leads to different results. Assuming typical geometries for the observations of scattered sunlight and a spectral resolution of 0.6 nm, this effect can be interpreted as a spectral shift of up to 1.5 pm, which is confirmed in the actual analysis of the ground-based measurements of scattered sunlight as well as in numerical radiative transfer simulations. If no spectral shift is allowed by the fitting routine, residual structures of up to 2.5 × 10-3 peak-to-peak are observed. Thus, this effect

  19. Photo-physical properties and triplet-triplet absorption of platinum(II) acetylides in solid PMMA matrices

    NASA Astrophysics Data System (ADS)

    Glimsdal, Eirik; Westlund, Robert; Lindgren, Mikael

    2009-05-01

    Because of their strong nonlinear optical properties, Platinum(II) acetylides are investigated as potential chromophores for optical power limiting (OPL) applications. The strong excited state absorption and efficient intersystem crossing to the triplet states in these materials are desired properties for good OPL performance. We recently reported on OPL and photo-physical properties of Pt(II)-acetylide chromophores in solution, modified with thiophenyl or triazole groups. [R. Westlund et al. J. Mater. Chem. 18, 166 (2008); E. Glimsdal et al. Proc. SPIE 6740, 67400M (2007)] The chromophores were later incorporated into poly(methyl-methacrylate) (PMMA) glasses. A variety of doped organic solids were prepared, reaching concentrations of up to 13 wt% of the guest molecule. Raman spectra of the doped solid devices proved that the chemical structure of the nonlinear dyes remains intact upon the polymerization of the solid matrix. Luminescence spectra confirm that the basic photo-physical properties (absorption, emission and inter-system crossing) observed for the solute molecules in THF are maintained also in the solid state. In particular, the phosphorescence lifetime stays in the order of μs to ms, just as in the oxygen evacuated liquid samples. Also, the wavelength dependence and time-dynamics of the triplet absorption spectra of the dyes, dissolved in THF solution and dispersed in solid PMMA matrices, were investigated and compared. Ground state UV absorption spectra between 300 and 420 nm have corresponding broad band visible triplet-triplet absorption between 400 and 800 nm. The triplet state extinction coefficients were determined to be in the order of 104 M-1cm-1.

  20. Molecular dynamics simulation and TDDFT study of the structures and UV-vis absorption spectra of MCT-β-CD and its inclusion complexes.

    PubMed

    Lu, Huijuan; Wang, Yujiao; Xie, Xiaomei; Chen, Feifei; Li, Wei

    2015-01-01

    In this research, the inclusion ratios and inclusion constants of MCT-β-CD/PERM and MCT-β-CD/CYPERM inclusion complexes were measured by UV-vis and fluorescence spectroscopy. The inclusion ratios are both 1:1, and the inclusion constants are 60 and 342.5 for MCT-β-CD/PERM and MCT-β-CD/CYPERM, respectively. The stabilities of inclusion complexes were investigated by MD simulation. MD shows that VDW energy plays a vital role in the stability of inclusion complex, and the destruction of inclusion complex is due to the increasing temperature. The UV-vis absorption spectra of MCT-β-CD and its inclusion complexes were studied by time-dependent density functional theory (TDDFT) method employing BLYP-D3, B3LYP-D3 and M06-2X-D3 functionals. BLYP-D3 well reproduces the UV-vis absorption spectrum and reveals that the absorption bands of MCT-β-CD mainly arise from n→π(∗) and n→σ(∗) transition, and those of inclusion complexes mainly arise from intramolecular charge transfer (ICT). ICT results in the shift of main absorption bands of MCT-β-CD. Copyright © 2015 Elsevier B.V. All rights reserved.

  1. Importance of the green color, absorption gradient, and spectral absorption of chloroplasts for the radiative energy balance of leaves.

    PubMed

    Kume, Atsushi

    2017-05-01

    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 CO 2 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

  2. Accounting for nanometer-thick adventitious carbon contamination in X-ray absorption spectra of carbon-based materials.

    PubMed

    Mangolini, Filippo; McClimon, J Brandon; Rose, Franck; Carpick, Robert W

    2014-12-16

    Near-edge X-ray absorption fine structure (NEXAFS) spectroscopy is a powerful technique for characterizing the composition and bonding state of nanoscale materials and the top few nanometers of bulk and thin film specimens. When coupled with imaging methods like photoemission electron microscopy, it enables chemical imaging of materials with nanometer-scale lateral spatial resolution. However, analysis of NEXAFS spectra is often performed under the assumption of structural and compositional homogeneity within the nanometer-scale depth probed by this technique. This assumption can introduce large errors when analyzing the vast majority of solid surfaces due to the presence of complex surface and near-surface structures such as oxides and contamination layers. An analytical methodology is presented for removing the contribution of these nanoscale overlayers from NEXAFS spectra of two-layered systems to provide a corrected photoabsorption spectrum of the substrate. This method relies on the subtraction of the NEXAFS spectrum of the overlayer adsorbed on a reference surface from the spectrum of the two-layer system under investigation, where the thickness of the overlayer is independently determined by X-ray photoelectron spectroscopy (XPS). This approach is applied to NEXAFS data acquired for one of the most challenging cases: air-exposed hard carbon-based materials with adventitious carbon contamination from ambient exposure. The contribution of the adventitious carbon was removed from the as-acquired spectra of ultrananocrystalline diamond (UNCD) and hydrogenated amorphous carbon (a-C:H) to determine the intrinsic photoabsorption NEXAFS spectra of these materials. The method alters the calculated fraction of sp(2)-hybridized carbon from 5 to 20% and reveals that the adventitious contamination can be described as a layer containing carbon and oxygen ([O]/[C] = 0.11 ± 0.02) with a thickness of 0.6 ± 0.2 nm and a fraction of sp(2)-bonded carbon of 0.19 ± 0.03. This

  3. Molecular hydrogen absorption systems in Sloan Digital Sky Survey

    NASA Astrophysics Data System (ADS)

    Balashev, S. A.; Klimenko, V. V.; Ivanchik, A. V.; Varshalovich, D. A.; Petitjean, P.; Noterdaeme, P.

    2014-05-01

    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 Lyα forest can effectively mimic H2 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 H2 absorption systems can be confidently identified. We find that H2 absorption systems with column densities log NH2 > 19 can be detected in only less than 3 per cent of SDSS quasar spectra. We estimate the upper limit on the detection rate of saturated H2 absorption systems (NH2 > 19) in damped Lyα (DLA) systems to be about 7 per cent. We provide a sample of 23 confident H2 absorption system candidates that would be interesting to follow up with high-resolution spectrographs. There is a 1σ r - i colour excess and non-significant AV extinction excess in quasar spectra with an H2 candidate compared to standard DLA-bearing quasar spectra. The equivalent widths of C II, Si II and Al III (but not Fe II) absorptions associated with H2 candidate DLAs are larger compared to standard DLAs. This is probably related to a larger spread in velocity of the absorption lines in the H2-bearing sample.

  4. Molecular and electronic structure, magnetotropicity and absorption spectra of benzene-trinuclear copper(I) and silver(I) trihalide columnar binary stacks.

    PubMed

    Tsipis, A C; Stalikas, A V

    2012-02-20

    The molecular and electronic structures, stabilities, bonding features, magnetotropicity and absorption spectra of benzene-trinuclear Cu(I) and Ag(I) trihalide columnar binary stacks with the general formula [c-M(3)(μ(2)-X)(3)](n)(C(6)H(6))(m) (M = Cu, Ag; X = halide; n, m ≤ 2) have been investigated by means of electronic structure calculation methods. The interaction of c-M(3)(μ(2)-X)(3) clusters with one and two benzene molecules yields 1:1 and 1:2 binary stacks, while benzene sandwiched 2:1 stacks are formed upon interaction of two c-M(3)(μ(2)-X)(3) clusters with one benzene molecule. In all binary stacks the plane of the alternating c-M(3)(μ(2)-X)(3) and benzene components adopts an almost parallel orientation. The separation distance between the centroids of the benzene and the proximal c-M(3)(μ(2)-X)(3) metallic cluster found in the range 2.97-3.33 Å at the B97D/Def2-TZVP level is indicative of a π···π stacking interaction mode, for the centroid separation distance is very close to the sum of the van der Waals radii of Cu···C (3.10 Å) and Ag···C (3.44 Å). Energy decomposition analysis (EDA) at the SSB-D/TZP level revealed that the dominant term in the c-M(3)(μ(2)-X)(3)···C(6)H(6) interaction arises from dispersion and electrostatic forces while the covalent interactions are predicted to be negligible. On the other hand, charge decomposition analysis (CDA) illustrated very small charge transfer from C(6)H(6) toward the c-M(3)(μ(2)-X)(3) clusters, thus reflecting weak π-base/π-acid interactions which are further corroborated by the respective electrostatic potentials and the fact that the total dipole moment vector points to the center of the metallic ring of the c-M(3)(μ(2)-X)(3) cluster. The absorption spectra of all aromatic columnar binary stacks simulated by means of TD-DFT calculations showed strong absorptions in the UV region. The main features of the simulated absorption spectra are thoroughly analyzed, and assignments of

  5. Asymmetry between absorption and photoluminescence line shapes of TPD: spectroscopic fingerprint of the twisted biphenyl core.

    PubMed

    Scholz, Reinhard; Gisslén, Linus; Himcinschi, Cameliu; Vragović, Igor; Calzado, Eva M; Louis, Enrique; San Fabián Maroto, Emilio; Díaz-García, María A

    2009-01-08

    We analyze absorption, photoluminescence (PL), and resonant Raman spectra of N,N'-diphenyl-N,N'-bis(3-methylphenyl)-(1,1'-biphenyl)-4,4'-diamine (TPD), with the aim of providing a microscopic interpretation of a significant Stokes shift of about 0.5 eV that makes this material suitable for stimulated emission. The optical spectra were measured for TPD dissolved in toluene and chloroform, as well as for polystyrene films doped with varying amounts of TPD. In addition, we measured preresonant and resonant Raman spectra, giving direct access to the vibrational modes elongated in the relaxed excited geometry of the molecule. The experimental data are interpreted with calculations of the molecular geometry in the electronic ground state and the optically excited state using density functional theory. Several strongly elongated high-frequency modes within the carbon rings results in a vibronic progression with a calculated spacing of 158 meV, corroborated by the observation of vibrational sidebands in the PL spectra. The peculiarities of the potential energy surfaces related to a twisting around the central bond in the biphenyl core of TPD allow to quantify the asymmetry between the line shapes observed in absorption and emission.

  6. ALMA observations of molecular absorption in four directions toward the Galactic bulge

    NASA Astrophysics Data System (ADS)

    Liszt, H.; Gerin, M.

    2018-02-01

    Context. Alma Cycle 3 observations serendipitously showed strong absorption from diffuse molecular gas in the Galactic bulge at -200 km s-1 < v < -140 km s-1 toward the compact extragalactic continuum source J1744-3116 at (l, b) = -2.13∘, - 1.00∘. Aims: We aimed to test whether molecular gas in the bulge could also be detected toward the three other, sufficiently strong mm-wave continuum sources seen toward the bulge at |b| < 3∘. Methods: We took absorption profiles of HCO+ (1-0), HCN(1-0), C2H(1-0), CS(2-1) and H13CO+(1-0) in ALMA Cycle 4 toward J1713-3418, J1717-3341, J1733-3722 and J1744-3116. Results: Strong molecular absorption from disk gas at |ν| ≲ 30 km s-1 was detected in all directions, and absorption from the 3 kpc arm was newly detected toward J1717 and J1744. However, only the sightline toward J1744 is dominated by molecular gas overall and no other sightlines showed molecular absorption from gas deep inside the bulge. No molecular absorption was detected toward J1717 where H I emission from the bulge was previously known. As observed in HCO+, HCN, C2H and CS, the bulge gas toward J1744 at v < -135 km s-1 has chemistry and kinematics like that seen near the Sun and in the Milky Way disk generally. We measured isotopologic ratios N(HCO+)/N(H13CO+) > 51(3σ) for the bulge gas toward J1744 and 58 ± 9 and 64 ± 4 for the disk gas toward J1717 and J1744, respectively, all well above the value of 20-25 typical of the central molecular zone. Conclusions: The kinematics and chemistry of the bulge gas observed toward J1744 more nearly resemble that of gas in the Milky Way disk than in the central molecular zone.

  7. A survey with Copernicus of interstellar O VI absorption

    NASA Technical Reports Server (NTRS)

    Jenkins, E. B.; Meloy, D. A.

    1974-01-01

    The presence of broad, shallow absorptions caused by O VI ions were revealed from UV spectra observations recorded by the Copernicus satellite for thirty-two stars. A table lists survey data on the stars observed for which values of the O VI column densities or their upper limits are extracted. Interstellar rather than circumstellar origin is evident from observation of the lack of correspondence between radical velocities of the stars and those of the O VI profiles. The presence of a low-density high-temperature phase of interstellar gas produced by supernova explosions is suggested.

  8. Absorption spectra measurements of the x-ray radiation heated SiO2 aerogel plasma in 'dog-bone' targets irradiated by high power laser pulses

    NASA Astrophysics Data System (ADS)

    Zhang, Y.; Dong, Q.-L.; Wang, S.-J.; Li, Y.-T.; Zhang, J.; Wei, H.-G.; Shi, J.-R.; Zhao, G.; Zhang, J.-Y.; Wen, T.-S.; Zhang, W.-H.; Hu, X.; Liu, S.-Y.; Ding, Y.-K.; Zhang, L.; Tang, Y.-J.; Zhang, B.-H.; Zheng, Z.-J.; Nishimura, H.; Fujioka, S.; Takabe, H.

    2008-05-01

    We studied the opacity effect of the SiO2 aerogel plasma heated by x-ray radiation produced by high power laser pulses irradiating the inner surface of golden 'dog-bone' targets. The PET crystal spectrometer was used to measure the absorption spectra of the plasmas in the range from 6.4 Å to 7.4 Å, among which the line emissions involving the K shell of Si ions from He-like to neutral atom were located. The experimental results were analyzed with Detailed-Level-Accounting method. As the plasma temperature increased, the characteristic lines of highly ionized ions gradually dominated the absorption spectrum.

  9. Nanosecond Absorption Spectroscopy of Hemoglobin: Elementary Processes in Kinetic Cooperativity

    NASA Astrophysics Data System (ADS)

    Hofrichter, James; Sommer, Joseph H.; Henry, Eric R.; Eaton, William A.

    1983-04-01

    A nanosecond absorption spectrometer has been used to measure the optical spectra of hemoglobin between 3 ns and 100 ms after photolysis of the CO complex. The data from a single experiment comprise a surface, defined by the time-ordered set of 50-100 spectra. Singular value decomposition is used to represent the observed spectra in terms of a minimal set of basis spectra and the time course of their amplitudes. Both CO rebinding and conformational changes are found to be multiphasic. Prior to the quaternary structural change, two relaxations are observed that are assigned to geminate recombination followed by a tertiary structural change. These relaxations are interpreted in terms of a kinetic model that points out their potential role in kinetic cooperativity. The rapid escape of CO from the heme pocket compared with the rate of rebinding observed for both R and T quaternary states shows that the quaternary structure controls the overall dissociation rate by changing the rate at which the Fe--CO bond is broken. A comparable description of the control of the overall association rates must await a more complete experimental description of the kinetics of the quaternary T state.

  10. Analysis of Rosetta/VIRTIS spectra of earth using observations from ENVISAT/AATSR, TERRA/MODIS and ENVISAT/SCIAMACHY, and radiative-transfer simulations

    NASA Astrophysics Data System (ADS)

    Hurley, J.; Irwin, P. G. J.; Adriani, A.; Moriconi, M.; Oliva, F.; Capaccioni, F.; Smith, A.; Filacchione, G.; Tosi, F.; Thomas, G.

    2014-01-01

    Rosetta, the Solar System cornerstone mission of ESA's Horizon 2000 programme, consists of an orbiter and a lander, and is due to arrive at the comet 67P/Churyumov-Gerasimenko in May 2014. Following its 2004 launch, Rosetta carried out a series of planetary fly-bys and gravitational assists. On these close fly-bys of the Earth, measurements were taken by the Visible Infrared Thermal Imaging Spectrometer (VIRTIS). Analysis of these spectra and comparison with spectra acquired by Earth-observing satellites can support the verification of the inflight calibration of Rosetta/VIRTIS. In this paper, measurements taken by VIRTIS in November 2009 are compared with suitable coincident data from Earth-observing instruments (ESA-ENVISAT/AATSR and SCIAMACHY, and EOS-TERRA/MODIS). Radiative transfer simulations using NEMESIS (Irwin et al., 2008) are fit to the fly-by data taken by VIRTIS, using representative atmospheric and surface parameters. VIRTIS measurements correlate 90% with AATSR's, 85-94% with MODIS, and 82-88% with SCIAMACHYs. The VIRTIS spectra are reproducible in the 1-5 μm region, except in the 1.4 μm deep water vapour spectral absorption band in the near-infrared in cases in which the radiance is very low (cloud-free topographies), where VIRTIS consistently registers more radiance than do MODIS and SCIAMACHY. Over these cloud-free regions, VIRTIS registers radiances a factor of 3-10 larger than SCIAMACHY and of 3-8 greater than MODIS. It is speculated that this discrepancy could be due to a spectral light leak originating from reflections from the order-sorting filters above the detector around 1.4 μm.

  11. Limits on the time variation of the electromagnetic fine-structure constant in the low energy limit from absorption lines in the spectra of distant quasars.

    PubMed

    Srianand, R; Chand, H; Petitjean, P; Aracil, B

    2004-03-26

    We present the results of a detailed many-multiplet analysis performed on a new sample of Mg ii systems observed in high quality quasar spectra obtained using the Very Large Telescope. The weighted mean value of the variation in alpha derived from our analysis over the redshift range 0.4absorption line systems.

  12. Intersstellar absorption lines between 2000 and 3000 A in nearby stars observed with BUSS. [Balloon Borne Ultraviolet Spectrophotometer

    NASA Technical Reports Server (NTRS)

    De Boer, K. S.; Lenhart, H.; Van Der Hucht, K. A.; Kamperman, T. M.; Kondo, Y.

    1986-01-01

    Spectra obtained between 2000 and 3000 A with the Balloon Borne Ultraviolet Spectrophotometer (BUSS) payload were examined for interstellar absorption lines. In bright stars, with spectral types between O9V and F5V, such lines were measured of Mg I, Mg II, Cr II, Mn II, Fe II and Zn II, with Cr II and Zn II data of especially high quality. Column densities were derived and interstellar abundances were determined for the above species. It was found that metal depletion increases with increasing E(B-V); Fe was most affected and Zn showed a small depletion for E(B-V) greater than 0.3 towards Sco-Oph. The metal column densities, derived for Alpha-And, Kappa-Dra, Alpha-Com, Alpha-Aql, and 29 Cyg were used to infer N(H I). It was shown that the ratio of Mg I to Na I is instrumental in determining the ionization structure along each line of sight. The spectra of Aql stars confirms the presence of large gas densities near Alpha-Oph. Moreover, data indicated that the Rho-Oph N(H I) value needs to be altered to 35 x 10 to the 20th/sq cm, based on observed ion ratios and analysis of the Copernicus L-alpha profile.

  13. First Asteroid Spectrometric Observations with BTA: 3045 Alois

    NASA Astrophysics Data System (ADS)

    Busarev, V. V.; Burenkov, A. N.; Pramskij, A. G.

    2001-11-01

    BTA, Russian 6-m telescope, was mainly used for faint stars and extragalactic objects observations. We have firstly performed with the telescope spectrometric observations of a main belt asteroid, 3045 Alois, and are planning to use it for Centaurs and Kuiper Belt objects spectrometry. We have obtained some results of the observations. Spectra of Alois were recorded on two nights of March 2001 (29/30 and 30/31) with a long slit spectrograph (UAGS + CCD) in the .38-.80 um spectral range. HD105633 (G5) [1] considered as a solar analog was also observed, and the data were used for calculation the asteroid reflectance spectra. It was found that reflectance spectra of Alois obtained on different nights have various continuum slopes and absorption features. The reflectance spectrum on 29/30 March had a flat continuum in the range .44-.65 um and absorption bands at .5 um (ab. 7 % with respect to the continuum) similar to that found on the E-type asteroid 2035 Stearns [2], and at .80 um (ab. 25 %). Another one on 30/31 March had a red continuum in the range .40-.67 um and absorption bands at .43 um (ab. 6 %) resembling absorption features found on some C-, M- and S-type asteroids [3, 4], and at .80 um (ab. 17 %). From the data and taking into account the mean heliocentric distance of 3045 Alois (3.13 AU) we suppose that the asteroid having irregular spectral characteristics may be of M- or E-type and possibly hydrated. Unfortunately, its albedo and rotational period remain still unknown. [1] Mermilliod J.-C. (1994) Bull. Inf. CDS 45, 3. [2] Fornasier S. and Lazzarine M. (2001) Icarus 152, 127-133. [3] Vilas F. et al. (1993) Icarus 102, 225-231. [4] Busarev V. V. (2001) LPSC XXXII, abs. 1927.

  14. Ne matrix spectra of the sym-C6Br3F3+ radical cation

    USGS Publications Warehouse

    Bondybey, V.E.; Sears, T.J.; Miller, T.A.; Vaughn, C.; English, J.H.; Shiley, R.S.

    1981-01-01

    The electronic absorption and laser excited, wavelength resolved fluorescence spectra of the title cation have been observed in solid Ne matrix and vibrationally analysed. The vibrational structure of the excited B2A2??? state shows close similarity to the parent compound. The X2E??? ground state structure is strongly perturbed and irregular owing to a large Jahn-Teller distortion. The data are analysed in terms of a recently developed, sophisticated multimode Jahn-Teller theoretical model. We have generated the sym-C6Br3F3+ cations in solid Ne matrix and obtained their wavelength resolved emission and absorption spectra. T ground electronic X2E??? state exhibits an irregular and strongly perturbed vibrational structure, which can be successfully modeled using sophisticated multimode Jahn-Teller theory. ?? 1981.

  15. Terahertz Absorption by Cellulose: Application to Ancient Paper Artifacts

    NASA Astrophysics Data System (ADS)

    Peccianti, M.; Fastampa, R.; Mosca Conte, A.; Pulci, O.; Violante, C.; Łojewska, J.; Clerici, M.; Morandotti, R.; Missori, M.

    2017-06-01

    Artifacts made of cellulose, such as ancient documents, pose a significant experimental challenge in the terahertz transmission spectra interpretation due to their small optical thickness. In this paper, we describe a method to recover the complex refractive index of cellulose fibers from the terahertz transmission data obtained on single freely standing paper sheets in the (0.2-3.5)-THz range. By using our technique, we eliminate Fabry-Perot effects and recover the absorption coefficient of the cellulose fibers. The obtained terahertz absorption spectra are explained in terms of absorption peaks of the cellulose crystalline phase superimposed to a background contribution due to a disordered hydrogen-bond network. The comparison between the experimental spectra with terahertz vibrational properties simulated by density-functional-theory calculations confirms this interpretation. In addition, evident changes in the terahertz absorption spectra are produced by natural and artificial aging on paper samples, whose final stage is characterized by a spectral profile with only two peaks at about 2.1 and 3.1 THz. These results can be used to provide a quantitative assessment of the state of preservation of cellulose artifacts.

  16. Microscopic Theory and Simulation of Quantum-Well Intersubband Absorption

    NASA Technical Reports Server (NTRS)

    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

  17. A survey of ultraviolet interstellar absorption lines

    NASA Technical Reports Server (NTRS)

    Bohlin, R. C.; Jenkins, E. B.; Spitzer, L., Jr.; York, D. G.; Hill, J. K.; Savage, B. D.; Snow, T. P., Jr.

    1983-01-01

    A telescope-spectrometer on the Copernicus spacecraft made possible the measurement of many ultraviolet absorption lines produced by the interstellar gas. The present survey provides data on ultraviolet absorption lines in the spectra of 88 early-type stars. The stars observed are divided into four classes, including reddened stars, unreddened bright stars, moderately reddened bright stars, and unreddened and moderately reddened faint stars. Data are presented for equivalent width, W, radial velocity V, and rms line width, D, taking into account some 10 to 20 lines of N I, O I, Si II, P II, S II, Cl I, Cl II, Mn II, Fe II, Ni II, Cu II, and H2. The data are based on multiple scans for each line. Attention is given to details of observations, the data reduction procedure, and the computation of equivalent width, mean velocity, and velocity dispersion.

  18. 40 CFR 796.1050 - Absorption in aqueous solution: Ultraviolet/visible spectra.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... by both molar absorption coefficient (molar extinction coefficient) and band width. However, the..., expressed in cm; and the molar absorption (extinction) coefficient,εi, of each species. The absorbance...

  19. 40 CFR 796.1050 - Absorption in aqueous solution: Ultraviolet/visible spectra.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... by both molar absorption coefficient (molar extinction coefficient) and band width. However, the..., expressed in cm; and the molar absorption (extinction) coefficient,εi, of each species. The absorbance...

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

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... by both molar absorption coefficient (molar extinction coefficient) and band width. However, the..., expressed in cm; and the molar absorption (extinction) coefficient,εi, of each species. The absorbance...

  1. MR Spectra of Normal Adult Testes and Variations with Age: Preliminary Observations.

    PubMed

    Tsili, Athina C; Astrakas, Loukas G; Ntorkou, Alexandra; Giannakis, Dimitrios; Stavrou, Sotirios; Maliakas, Vasilios; Sofikitis, Nikolaos; Argyropoulou, Maria I

    2016-07-01

    The aim was to determine the proton MR (1H-MR) spectra of normal adult testes and variations with age. Forty-one MR spectra of normal testes, including 16 testes from men aged 20-39 years (group I) and 25 testes from men aged 40-69 years (group II), were analyzed. A single-voxel point-resolved spectroscopy sequence (PRESS), with TR/TE: 2000/25 ms was used. The volume of interest was placed to include the majority of normal testicular parenchyma. Association between normalized metabolite concentrations, defined as ratios of the calculated metabolite concentrations relative to creatine concentration, and age was assessed. Quantified metabolites of the spectra were choline (Cho), creatine (Cr), myo-inositol (mI), scyllo-inositol, taurine, lactate, GLx compound, glucose, lipids, and macromolecules resonating at 0.9 ppm (LM09), around 20 ppm (LM20), and at 13 ppm (LM13). Most prominent peaks were Cho, Cr, mI, and lipids. A weak negative correlation between mI and age (P = 0.015) was observed. Higher normalized concentrations of Cho (P = 0.03), mI (P = 0.08), and LM13 (P = 0.05) were found in group I than in group II. 1H-MR spectra of a normal adult testis showed several metabolite peaks. A decrease of levels of Cho, mI, and LM13 was observed with advancing age. • Single-voxel PRESS MRS of a normal testis is feasible. • 1H-MR spectra of a normal testis showed several metabolite peaks. • Most prominent peaks were Cho, Cr, mI, and lipids. • A decrease of Cho, mI, and LM13 was seen with advancing age.

  2. High resolution jet-cooled infrared absorption spectra of (HCOOH)2, (HCOOD)2, and HCOOH—HCOOD complexes in 7.2 μm region

    NASA Astrophysics Data System (ADS)

    Zhang, Yuluan; Li, Wenguang; Luo, Wei; Zhu, Yu; Duan, Chuanxi

    2017-06-01

    The rotationally resolved infrared spectra of (HCOOH)2, (HCOOD)2, and HCOOH—HCOOD complexes have been measured in 7.2 μm region by using a segmented rapid-scan distributed-feedback quantum cascade laser absorption spectrometer to probe a slit supersonic jet expansion. The observed spectra are assigned to the v21 (H—C/O—H in-plane bending) fundamental band of (HCOOH)2, the v15 (H—C/O—D in-plane bending) fundamental band of HCOOH—HCOOD, and the v20 (H—C—O in-plane bending) fundamental band of (HCOOD)2. Strong local perturbations caused by the rotation-tunneling coupling between two tunneling components are observed in (HCOOH)2. The v21 fundamental band of (HCOOH)2 and the previously measured v22 fundamental and v12 + v14 combination bands [K. G. Goroya et al., J. Chem. Phys. 140, 164311 (2014)] are analyzed together, yielding a more precise tunneling splitting in the ground state, 0.011 367(92) cm-1. The band-origin of the v21 band of (HCOOH)2 is 1371.776 74(8) cm-1, and the tunneling splitting decreases to 0.000 38(18) cm-1 upon the vibrational excitation. The vibrational energy is 1386.755 49(16) cm-1 for the v15 vibrational mode of HCOOH—HCOOD and 1391.084 39(17) cm-1 for the v20 vibrational mode of (HCOOD)2. No apparent spectral splittings are resolved for HCOOH—HCOOD and (HCOOD)2 under our experimental conditions. The tunneling splitting in the ground state of HCOOH—HCOOD is estimated to be 0.001 13 cm-1 from its average linewidth.

  3. Investigating the Near-Infrared Properties of Planetary Nebulae II. Medium Resolution Spectra. 2; Medium Resolution Spectra

    NASA Technical Reports Server (NTRS)

    Hora, Joseph L.; Latter, William B.; Deutsch, Lynne K.

    1998-01-01

    We present medium-resolution (R approximately 700) near-infrared (lambda = 1 - 2.5 micrometers) spectra of a sample of planetary nebulae (PNe). A narrow slit was used which sampled discrete locations within the nebulae; observations were obtained at one or more positions in the 41 objects included in the survey. The PN spectra fall into one of four general categories: H1 emission line-dominated PNe, H1 and H2 emission line PNe, H2 emission line-dominated PNe, and continuum-dominated PNe. These categories correlate with morphological type, with the elliptical PNe falling into the first group, and the bipolar PNe primarily in the H2 and continuum emission groups. The categories also correlate with C/O ratio, with the O-rich objects falling into the first group and the C-rich objects in the groups. Other spectral features were observed in all catagories, such as continuum emission from the central star, and warm dust continuum emission towards the long wavelength end of the spectra. H2 was detected in four PNe in this survey for the first time. An analysis was performed using the H2 line ratios in all of the PN spectra in the survey where a sufficient number of lines were observed to determine the ortho-to-para ratio and the rotational and vibrational excitation temperatures of the H-2 in those objects. One unexpected result from this analysis is that the H-2 is excited by absorption of ultraviolet photons in most of the PNe, although there are several PNe in which collisional excitation plays an important role. The correlation between bipolar morphology and H2 emission has been strengthened with the new detections of H2 in this survey.

  4. [The Study on the Far-FTIR and THz Spectra of Azitromycin Drugs with Different Physical Forms].

    PubMed

    Yang, Yu-ping; Fan, Li-jie; Cui, Bin; Chen, Gen-xiang; Zhang, Zhen-wei; Zhang, Cun-lin

    2015-11-01

    Far Fourier transform infrared spectroscopy (Far-FTIR) and terahertz time-domain spectroscopy (THz-TDS) were used to measure the fingerprint spectra of Azitromycin suspension, capsule, tablet and dispersible tablet under vacuum and nitrogen conditions, respectively. In the frequency range of 0.2-15 THz, highly resolved spectral features for Azitromycin suspension were measured and some minor differences were observed between domestic and exotic Azitromycin Suspension, such as linewidth broadening and additional peaks. As same time, for the domestic Azitromycin capsule, tablet and dispersible tablet, the absorption baselines in the range of 0.2-2.7 THz rise with the increase of frequency while absorption peaks become weaker due to the scattering of bigger particles and smaller amount of Azitromycin. Also, the additional peaks are caused by the absorption of filling materials. In parallel with the qualitative measurement, the THz absorption spectra for mixtures of polyethylene (PE) powders and exotic Azithomycin suspension with different concentrations were also measured. According to the linear correlation between the concentration and the absorption intensity, the concentration of effective component can be evaluated accurately. This means that THz-TDS method is suitable for the quality inspection and evaluation of the mixed Azithromycin system.

  5. Hydrogen Dimers in Giant-planet Infrared Spectra

    NASA Astrophysics Data System (ADS)

    Fletcher, Leigh N.; Gustafsson, Magnus; Orton, Glenn S.

    2018-03-01

    Despite being one of the weakest dimers in nature, low-spectral-resolution Voyager/IRIS observations revealed the presence of (H2)2 dimers on Jupiter and Saturn in the 1980s. However, the collision-induced H2–H2 opacity databases widely used in planetary science have thus far only included free-to-free transitions and have neglected the contributions of dimers. Dimer spectra have both fine-scale structure near the S(0) and S(1) quadrupole lines (354 and 587 cm‑1, respectively), and broad continuum absorption contributions up to ±50 cm‑1 from the line centers. We develop a new ab initio model for the free-to-bound, bound-to-free, and bound-to-bound transitions of the hydrogen dimer for a range of temperatures (40–400 K) and para-hydrogen fractions (0.25–1.0). The model is validated against low-temperature laboratory experiments, and used to simulate the spectra of the giant planets. The new collision-induced opacity database permits high-resolution (0.5–1.0 cm‑1) spectral modeling of dimer spectra near S(0) and S(1) in both Cassini Composite Infrared Spectrometer observations of Jupiter and Saturn, and in Spitzer Infrared Spectrometer (IRS) observations of Uranus and Neptune for the first time. Furthermore, the model reproduces the dimer signatures observed in Voyager/IRIS data near S(0) on Jupiter and Saturn, and generally lowers the amount of para-H2 (and the extent of disequilibrium) required to reproduce IRIS observations.

  6. Fluorine Kα X-Ray Emission Spectra of MgF2, CaF2, SrF2 and BaF2

    NASA Astrophysics Data System (ADS)

    Sugiura, Chikara; Konishi, Wataru; Shoji, Shizuko; Kojima, Shinjiro

    1990-11-01

    The fluorine Kα emission spectra in fluorescence from a series of alkaline-earth fluorides MF2 (M=Mg, Ca, Sr and Ba) are measured with a high-resolution two-crystal vacuum spectrometer. An anomalously low intensity of the K1L1 satellite peak arising from 1s-1(2s2p)-1 initial states is observed for SrF2. The measured emission spectra are presented along with the UPS spectra of the F- 2p valence bands obtained by Poole et al. and the fluorine K absorption-edge spectra by Oizumi et al. By using these spectra, the first peak or shoulder in the fluorine K absorption-edge spectra is identified as being due to a core exciton which is formed below the bottom of the conduction band. The binding energy of the exciton is estimated to be 1.3(± 0.3), 1.1(± 0.2), 1.0(± 0.2) and 1.7(± 0.2) eV for MgF2, CaF2, SrF2 and BaF2, respectively.

  7. Electromagnetic-radiation absorption by water.

    PubMed

    Lunkenheimer, P; Emmert, S; Gulich, R; Köhler, M; Wolf, M; Schwab, M; Loidl, A

    2017-12-01

    Why does a microwave oven work? How does biological tissue absorb electromagnetic radiation? Astonishingly, we do not have a definite answer to these simple questions because the microscopic processes governing the absorption of electromagnetic waves by water are largely unclarified. This absorption can be quantified by dielectric loss spectra, which reveal a huge peak at a frequency of the exciting electric field of about 20 GHz and a gradual tailing off toward higher frequencies. The microscopic interpretation of such spectra is highly controversial and various superpositions of relaxation and resonance processes ascribed to single-molecule or molecule-cluster motions have been proposed for their analysis. By combining dielectric, microwave, THz, and far-infrared spectroscopy, here we provide nearly continuous temperature-dependent broadband spectra of water. Moreover, we find that corresponding spectra for aqueous solutions reveal the same features as pure water. However, in contrast to the latter, crystallization in these solutions can be avoided by supercooling. As different spectral contributions tend to disentangle at low temperatures, this enables us to deconvolute them when approaching the glass transition under cooling. We find that the overall spectral development, including the 20 GHz feature (employed for microwave heating), closely resembles the behavior known for common supercooled liquids. Thus water's absorption of electromagnetic waves at room temperature is not unusual but very similar to that of glass-forming liquids at elevated temperatures, deep in the low-viscosity liquid regime, and should be interpreted along similar lines.

  8. Electromagnetic-radiation absorption by water

    NASA Astrophysics Data System (ADS)

    Lunkenheimer, P.; Emmert, S.; Gulich, R.; Köhler, M.; Wolf, M.; Schwab, M.; Loidl, A.

    2017-12-01

    Why does a microwave oven work? How does biological tissue absorb electromagnetic radiation? Astonishingly, we do not have a definite answer to these simple questions because the microscopic processes governing the absorption of electromagnetic waves by water are largely unclarified. This absorption can be quantified by dielectric loss spectra, which reveal a huge peak at a frequency of the exciting electric field of about 20 GHz and a gradual tailing off toward higher frequencies. The microscopic interpretation of such spectra is highly controversial and various superpositions of relaxation and resonance processes ascribed to single-molecule or molecule-cluster motions have been proposed for their analysis. By combining dielectric, microwave, THz, and far-infrared spectroscopy, here we provide nearly continuous temperature-dependent broadband spectra of water. Moreover, we find that corresponding spectra for aqueous solutions reveal the same features as pure water. However, in contrast to the latter, crystallization in these solutions can be avoided by supercooling. As different spectral contributions tend to disentangle at low temperatures, this enables us to deconvolute them when approaching the glass transition under cooling. We find that the overall spectral development, including the 20 GHz feature (employed for microwave heating), closely resembles the behavior known for common supercooled liquids. Thus water's absorption of electromagnetic waves at room temperature is not unusual but very similar to that of glass-forming liquids at elevated temperatures, deep in the low-viscosity liquid regime, and should be interpreted along similar lines.

  9. A study on the magnetic susceptibilities and optical absorption spectra on single crystals of Gd(III) pyrogermanate

    NASA Astrophysics Data System (ADS)

    Kundu, T.; Ghosh, D.; Wanklyn, B. M.

    1990-04-01

    The paper reports for the first time the experimental results of the measurements of magnetic susceptibilities ( K⊥ and K|) and their anisotropy (Δ K) between 300 and 21.8 K and the optical absorption spectra (UV region) at 12.5 K on single crystals of gadolinium pyrogermanate (GdPG). The anisotropy, which is only 211×10 -6 emu/mol at room temperature and increases by two orders of magnitude at 21 K, is predominantly a crystal field (CF) effect on the 8S {7}/{2} ground term, through higher order perturbations. Interpretation of the observed magnetic data was carried out by considering a conventional spin Hamiltonian ( Hs) to derive expressions for K⊥ and K| in terms of four effective crystal field parameters (ECFP). The value s of ECFP were varied to obtain a very close fitting between the theoretical and experimental values of K⊥, K|, δ K and K¯ The splitting of the 8S {7}/{2} term corresponding to these values of ECFP was found to be large, which suggests a strong CF effect in GdPG, as also observed in other RPG crystal studied earlier. The thermal characteristics of the magnetic anisotropy below 30 K deviate by about 5% which could not be explained by CF effects alone. A series expansion method was adopted to analyse the results of K⊥ and K| below 30 K, however the corresponding coefficient B2α and B3α were observed t o be unusually high indicating the presence of CF effect even in this temperature region. The Schottky specific heat, Csch, between 300 and 21 K for GdPG has been calculated and this shows a maximum at Tmax=17 K.

  10. Electronic Absorption Spectra of Mass-Selected Hydrocarbon Cations in Solid Neon: C_nH_4+ (n=5-8,10,12)

    NASA Astrophysics Data System (ADS)

    Nagy, A.; Fulara, J.; Garkusha, I.; Maier, J. P.

    2011-05-01

    Small, unsaturated hydrocarbons, C_nH_m (n,m≤6), play an important role in astrochemical models as they have been detected in various space objects such as the interstellar medium or envelopes of carbon-rich stars. Although identification of most of these species was based on rotational studies, they are candidate carriers of the infamous diffuse interstellar bands. It has been proposed that corresponding cationic species formed upon UV radiation may also be of astrophysical relevance; therefore, their optical spectra need to be determined. In this contribution, electronic absorption spectra of mass-selected C_nH_4+ (n=5-8,10,12) ions trapped in neon matrices are presented. The cations were produced in a hot-cathode discharge source, guided through a series of electrostatic lenses, mass filtered and co-deposited with excess of neon onto a rhodium-coated sapphire plate held at 6 K. In the same experiments, neutral species were generated from the cations by a photobleaching procedure.

  11. Spectra of small Koronis family members

    NASA Astrophysics Data System (ADS)

    Thomas, C.; Rivkin, A.; Trilling, D.; Moskovitz, N.

    2014-07-01

    The space-weathering process and its implications for the relationships between S- and Q-type asteroids and ordinary chondrite meteorites are long-standing problems in asteroid science. Although the visible and near-infrared spectra of S- and Q-type objects qualitatively show the same absorption features and quantitatively show evidence of the same minerals, the S types display increased spectral slopes and muted absorption features compared to the Q types. This spectral mismatch is consistent with the effects of the space weathering process. Binzel et al. provided the missing link between Q- and S-type bodies in near-Earth space by showing a reddening of spectral slope in objects from 0.1 to 5 km that corresponded to the transition from Q- to S-type spectra. This result implied that size, and therefore age, is related to the relationship between Q- and S-type. The existence of Q-type objects in the main belt was not confirmed until Mothe-Diniz and Nesvorny (2008) found them in young S-type clusters. To investigate the trend from Q to S in the main belt, we examined space weathering within the old main-belt Koronis family using a spectrophotometric survey (Rivkin et al. 2011, Thomas et al. 2011). Rivkin et al. (2011) identified several potential Q-type objects within the Koronis family. Our Q-type candidates were identified using broad-band spectrophotometry and could not be taxonomically classified on that basis alone. We obtained follow-up visible and near-infrared spectral observations of our potential Q-type objects, (26970) Elias, (45610) 2000 DJ_{48}, and (37411) 2001 XF_{152}, using Gemini and Magellan. We will present the results of these spectral follow-up observations. Observations of (26970) Elias demonstrate that the object is more consistent with the average Q-type spectrum than the average S-type spectrum.

  12. THz spectra of cortisone and the related medicine

    NASA Astrophysics Data System (ADS)

    Ma, Shihua; Ge, Min; Liu, Guifeng; Song, Xiyu; Zhang, Peng; Wang, Wenfeng

    2009-07-01

    THz-TDS are used to study four kinds of drug: cortisone, hydrocortisone, prednisone and prednisolone. The THz spectra of them are obtained and analyzed from 0.2 - 1.6 THz. The experimental results shows the four samples have the different THz spectra. Cortisone has a peak at 1.5 THz and a broad absorption peak at 0.96 THz, while hydrocortisone has a weak absorption peak that lies at 1.27 THz. At the same time the prednisone has the stronger absorption peaks than the others, and its two peaks shows at 1.24 THz and 1.5 THz. Prednisolone has a weak broad peak at 1.43 THz. The results of the theoretical calculation were performed using Gaussian 03 software with Density Functional Theory at the basis set of 6-31+G (d, p). The theoretical vibrational frequencies are compared with the experimental results, and the deviations are discussed. The THz spectra of the medicine show THz technique may be help to distinguish some different chemical bond and functional group.

  13. Millimeter-wave spectra of the Jovian planets

    NASA Technical Reports Server (NTRS)

    Joiner, Joanna; Steffes, Paul G.

    1991-01-01

    The millimeter wave portion of the electromagnetic spectrum is critical for understanding the subcloud atmospheric structure of the Jovian planets (Jupiter, Saturn, Uranus, and Neptune). This research utilizes a combination of laboratory measurements, computer modeling, and radio astronomical observation in order to obtain a better understanding of the millimeter-wave spectra of the Jovian planets. The pressure broadened absorption from gaseous ammonia (NH3) and hydrogen sulfide (H2S) was measured in the laboratory under simulated conditions for the Jovian atmospheres. Researchers developed new formalisms for computing the absorptivity of gaseous NH3 and H2S based on their laboratory measurements. They developed a radiative transfer and thermochemical model to predict the abundance and distribution of absorbing constituents in the Jovian atmospheres. They used the model to compute the millimeter wave emission from the Jovian planets.

  14. Observing the Spectra of MEarth and TRAPPIST Planets with JWST

    NASA Astrophysics Data System (ADS)

    Morley, Caroline; Kreidberg, Laura; Rustamkulov, Zafar; Robinson, Tyler D.; Fortney, Jonathan J.

    2017-10-01

    During the past two years, nine planets close to Earth in radius have been discovered around nearby M dwarfs cooler than 3300 K. These planets include the 7 planets in the TRAPPIST-1 system and two planets discovered by the MEarth survey, GJ 1132b and LHS 1140b (Dittmann et al. 2017; Berta-Thompson et al. 2015; Gillon et al. 2017). These planets are the smallest planets discovered to date that will be amenable to atmospheric characterization with JWST. They span equilibrium temperatures from ˜130 K to >500 K, and radii from 0.7 to 1.43 Earth radii. Some of these planets orbit as distances potentially amenable to surface liquid water, though the actual surface temperatures will depend strongly on the albedo of the planet and the thickness and composition of its atmosphere. The stars they orbit also vary in activity levels, from the quiet LHS 1140b host star to the more active TRAPPIST-1 host star. This set of planets will form the testbed for our first chance to study the diversity of atmospheres around Earth-sized planets. Here, we will present model spectra of these 9 planets, varying the composition and the surface pressure of the atmosphere. We base our elemental compositions on three outcomes of planetary atmosphere evolution in our own solar system: Earth, Titan, and Venus. We calculate the molecular compositions in chemical equilibrium. We present both thermal emission spectra and transmission spectra for each of these objects, and make predictions for the observability of these spectra with different instrument modes with JWST.

  15. Measurement of two-photon-absorption spectra through nonlinear fluorescence produced by a line-shaped excitation beam.

    PubMed

    Hasani, E; Parravicini, J; Tartara, L; Tomaselli, A; Tomassini, D

    2018-05-01

    We propose an innovative experimental approach to estimate the two-photon absorption (TPA) spectrum of a fluorescent material. Our method develops the standard indirect fluorescence-based method for the TPA measurement by employing a line-shaped excitation beam, generating a line-shaped fluorescence emission. Such a configuration, which requires a relatively high amount of optical power, permits to have a greatly increased fluorescence signal, thus avoiding the photon counterdetection devices usually used in these measurements, and allowing to employ detectors such as charge-coupled device (CCD) cameras. The method is finally tested on a fluorescent isothiocyanate sample, whose TPA spectrum, which is measured with the proposed technique, is compared with the TPA spectra reported in the literature, confirming the validity of our experimental approach. © 2018 The Authors Journal of Microscopy © 2018 Royal Microscopical Society.

  16. Interfacial charge transfer absorption: Application to metal molecule assemblies

    NASA Astrophysics Data System (ADS)

    Creutz, Carol; Brunschwig, Bruce S.; Sutin, Norman

    2006-05-01

    Optically induced charge transfer between adsorbed molecules and a metal electrode was predicted by Hush to lead to new electronic absorption features, but has been only rarely observed experimentally. Interfacial charge transfer absorption (IFCTA) provides information concerning the barriers to charge transfer between molecules and the metal/semiconductor and the magnitude of the electronic coupling and could thus provide a powerful tool for understanding interfacial charge-transfer kinetics. Here, we utilize a previously published model [C. Creutz, B.S. Brunschwig, N. Sutin, J. Phys. Chem. B 109 (2005) 10251] to predict IFCTA spectra of metal-molecule assemblies and compare the literature observations to these predictions. We conclude that, in general, the electronic coupling between molecular adsorbates and the metal levels is so small that IFCTA is not detectable. However, few experiments designed to detect IFCTA have been done. We suggest approaches to optimizing the conditions for observing the process.

  17. Atomistic absorption spectra and non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

    NASA Astrophysics Data System (ADS)

    Glowacki, David

    Recently, we outlined an efficient multi-tiered parallel excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground/excited state energies and gradients of large supramolecular complexes in atomistic detail. In this paper, we apply our ab initioexciton framework to the 27 coupled bacteriocholorophyll-a chromophores which make up the LH2 complex, using it to compute linear absorption spectra and short-time, on-the-fly nonadiabatic surface-hopping (SH) dynamics of electronically excited LH2. Our ab initio exciton model includes two key parameters whose values are determined by fitting to experiment: d, which is added to the diagonal elements, corrects for the error in TDDFT vertical excitation energies on a single chromophore; and e, which occurs on the off-diagonal matrix elements, describes the average dielectric screening of the inter-chromophore transition-dipole coupling. Using snapshots obtained from equilibrium molecular dynamics simulations (MD) of LH2, best-fit values of both d and e were obtained by fitting to the thermally broadened experimental absorption spectrum within the Frank-Condon approximation, providing a linear absorption spectrum that agrees reasonably well with the experimental observations. We follow the nonadiabatic dynamics using surface hopping to construct time-resolved visualizations of the EET dynamics in the sub-picosecond regime following photoexcitation. This provides some qualitative insight into the excitonic energy transfer (EET) that results from atomically resolved vibrational fluctuations of the chromophores. The dynamical picture that emerges is one of rapidly fluctuating eigenstates that are delocalized over multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the underlying chromophore vibrational dynamics. The eigenstate fluctuations arise from disorder in both the diagonal chromophore site energies and the off-diagonal inter

  18. Gigahertz-peaked spectra pulsars in Pulsar Wind Nebulae

    NASA Astrophysics Data System (ADS)

    Basu, R.; RoŻko, K.; Kijak, J.; Lewandowski, W.

    2018-04-01

    We have carried out a detailed study of the spectral nature of six pulsars surrounded by pulsar wind nebulae (PWNe). The pulsar flux density was estimated using the interferometric imaging technique of the Giant Metrewave Radio Telescope at three frequencies 325, 610, and 1280 MHz. The spectra showed a turnover around gigahertz frequency in four out of six pulsars. It has been suggested that the gigahertz-peaked spectrum (GPS) in pulsars arises due to thermal absorption of the pulsar emission in surrounding medium like PWNe, H II regions, supernova remnants, etc. The relatively high incidence of GPS behaviour in pulsars surrounded by PWNe imparts further credence to this view. The pulsar J1747-2958 associated with the well-known Mouse nebula was also observed in our sample and exhibited GPS behaviour. The pulsar was detected as a point source in the high-resolution images. However, the pulsed emission was not seen in the phased-array mode. It is possible that the pulsed emission was affected by extreme scattering causing considerable smearing of the emission at low radio frequencies. The GPS spectra were modelled using the thermal free-free absorption and the estimated absorber properties were largely consistent with PWNe. The spatial resolution of the images made it unlikely that the point source associated with J1747-2958 was the compact head of the PWNe, but the synchrotron self-absorption seen in such sources was a better fit to the estimated spectral shape.

  19. Deriving brown carbon from multiwavelength absorption measurements: Method and application to AERONET and Aethalometer observations

    DOE PAGES

    Wang, X.; Heald, C. L.; Sedlacek, A.; ...

    2016-10-13

    The radiative impact of organic aerosols (OA) is a large source of uncertainty in estimating the global direct radiative effect (DRE) of aerosols. This radiative impact includes not only light scattering but also light absorption from a subclass of OA referred to as brown carbon (BrC). However the absorption properties of BrC are poorly understood leading to large uncertainties in modelling studies. To obtain observational constraints from measurements, a simple Absorption Ångström Exponent (AAE) method is often used to separate the contribution of BrC absorption from that of black carbon (BC). However, this attribution method is based on assumptions regardingmore » the spectral dependence of BC that are often violated in the ambient atmosphere. Here we develop a new method that decreases the uncertainties associated with estimating BrC absorption. By applying this method to multi-wavelength absorption aerosol optical depth (AAOD) measurements at AERONET sites worldwide and surface aerosol absorption measurements at multiple ambient sites, we estimate that BrC globally contributes 6-40% of the absorption at 440nm. We find that the mass absorption coefficient of OA (OA-MAC) is positively correlated with BC/OA mass ratio. Based on the variability of BC properties and BC/OA emission ratio, we estimate a range of 0.05-1.2 m 2/g for OA-MAC at 440nm. Using the combination of AERONET and OMI UV absorption observations we estimate that the AAE 388/440nm for BrC is generally ~4 world-wide, with a smaller value in Europe (< 2). Our analyses of two surface sites (Cape Cod, to the southeast of Boston, and the GoAmazon2014/5 T3 site, to the west of Manaus, Brazil) reveal no significant relationship between BrC absorptivity and photochemical aging in typical urban influenced conditions. However, the absorption of BrC measured during the biomass burning season near Manaus is found to decrease with photochemical aging with a lifetime of ~1 day. This lifetime is comparable to

  20. OH absorption spectroscopy in a flame using spatial heterodyne spectroscopy

    NASA Astrophysics Data System (ADS)

    Bartula, Renata J.; Ghandhi, Jaal B.; Sanders, Scott T.; Mierkiewicz, Edwin J.; Roesler, Fred L.; Harlander, John M.

    2007-12-01

    We demonstrate measurements of OH absorption spectra in the post-flame zone of a McKenna burner using spatial heterodyne spectroscopy (SHS). SHS permits high-resolution, high-throughput measurements. In this case the spectra span ~308-310 nm with a resolution of 0.03 nm, even though an extended source (extent of ~2×10-7 m2 rad2) was used. The high spectral resolution is important for interpreting spectra when multiple absorbers are present for inferring accurate gas temperatures from measured spectra and for monitoring weak absorbers. The present measurement paves the way for absorption spectroscopy by SHS in practical combustion devices, such as reciprocating and gas-turbine engines.

  1. Energy spectra variations of high energy electrons in magnetic storms observed by ARASE and HIMAWARI

    NASA Astrophysics Data System (ADS)

    Takashima, T.; Higashio, N.; Mitani, T.; Nagatsuma, T.; Yoshizumi, M.

    2017-12-01

    The ARASE spacecraft was launched in December 20, 2016 to investigate mechanisms for acceleration and loss of relativistic electrons in the radiation belts during space storms. The six particle instruments with wide energy range (a few eV to 10MeV) are onboard the ARASE spacecraft. Especially, two particle instruments, HEP and XEP observe high energy electron with energy range from 70keV to over 10Mev. Those instruments observed several geomagnetic storms caused by coronal hole high speed streams or coronal mass ejections from March in 2017. The relativistic electrons in the outer radiation belt were disappeared/increased and their energy spectra were changed dynamically in some storms observed by XEP/HEP onboard the ARASE spacecraft. In the same time, SEDA-e with energy range 200keV-4.5MeV for electron on board the HIMAWARI-8, Japanese weather satellite on GEO, observed increase of relativistic electron in different local time. We will report on energy spectra variations of high energy electrons including calibrations of differential flux between XEP and HEP and discuss comparisons with energy spectra between ARAE and HIMAWARI that observed each storm in different local time.

  2. Communication: THz absorption spectrum of the CO2-H2O complex: observation and assignment of intermolecular van der Waals vibrations.

    PubMed

    Andersen, J; Heimdal, J; Mahler, D W; Nelander, B; Larsen, R Wugt

    2014-03-07

    Terahertz absorption spectra have been recorded for the weakly bound CO2-H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems' flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm(-1) from the class of intermolecular van der Waals vibrations is proposed and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm(-1) for the dissociation energy D0.

  3. Stratospheric Horizontal Wavenumber Spectra of Winds, Potential Temperature, and Atmospheric Tracers Observed by High-Altitude Aircraft

    NASA Technical Reports Server (NTRS)

    Bacmeister, Julio T.; Eckermann, Stephen D.; Newman, Paul A.; Lait, Leslie; Chan, K. R.; Loewenstein, Max; Proffitt, Michael H.; Gary, Bruce L.

    1996-01-01

    Horizontal wavenumber power spectra of vertical and horizontal wind velocities, potential temperatures, and ozone and N(2)O mixing ratios, as measured in the mid-stratosphere during 73 ER-2 flights (altitude approx. 20km) are presented. The velocity and potential temperature spectra in the 100 to 1-km wavelength range deviate significantly from the uniform -5/3 power law expected for the inverse energy-cascade regime of two-dimensional turbulence and also for inertial-range, three-dimensional turbulence. Instead, steeper spectra approximately consistent with a -3 power law are observed at horizontal scales smaller than 3 km for all velocity components as well as potential temperature. Shallower spectra are observed at scales longer than 6 km. For horizontal velocity and potential temperature the spectral indices at longer scales are between -1.5 and -2.0. For vertical velocity the spectrum at longer scales become flat. It is argued that the observed velocity and potential temperature spectra are consistent with gravity waves. At smaller scales, the shapes are also superficially consistent with a Lumley-Shur-Weinstock buoyant subrange of turbulence and/or nonlinear gravity waves. Contemporaneous spectra of ozone and N(sub 2)O mixing ratio in the 100 to 1-km wavelength range do conform to an approximately uniform -5/3 power law. It is argued that this may reflect interactions between gravity wave air-parcel displacements and laminar or filamentary structures in the trace gas mixing ratio field produced by enstropy-cascading two-dimensional turbulence.

  4. Time-varying sodium absorption in the Type Ia supernova 2013gh

    NASA Astrophysics Data System (ADS)

    Ferretti, R.; Amanullah, R.; Goobar, A.; Johansson, J.; Vreeswijk, P. M.; Butler, R. P.; Cao, Y.; Cenko, S. B.; Doran, G.; Filippenko, A. V.; Freeland, E.; Hosseinzadeh, G.; Howell, D. A.; Lundqvist, P.; Mattila, S.; Nordin, J.; Nugent, P. E.; Petrushevska, T.; Valenti, S.; Vogt, S.; Wozniak, P.

    2016-07-01

    Context. Temporal variability of narrow absorption lines in high-resolution spectra of Type Ia supernovae (SNe Ia) is studied to search for circumstellar matter. Time series which resolve the profiles of absorption lines such as Na I D or Ca II H&K are expected to reveal variations due to photoionisation and subsequent recombination of the gases. The presence, composition, and geometry of circumstellar matter may hint at the elusive progenitor system of SNe Ia and could also affect the observed reddening law. Aims: To date, there are few known cases of time-varying Na I D absorption in SNe Ia, all of which occurred during relatively late phases of the supernova (SN) evolution. Photoionisation, however, is predicted to occur during the early phases of SNe Ia, when the supernovae peak in the ultraviolet. We attempt, therefore, to observe early-time absorption-line variations by obtaining high-resolution spectra of SNe before maximum light. Methods: We have obtained photometry and high-resolution spectroscopy of SNe Ia 2013gh and iPTF 13dge, to search for absorption-line variations. Furthermore, we study interstellar absorption features in relation to the observed photometric colours of the SNe. Results: Both SNe display deep Na I D and Ca II H&K absorption features. Furthermore, small but significant variations are detected in a feature of the Na I D profile of SN 2013gh. The variations are consistent with either geometric effects of rapidly moving or patchy gas clouds or photoionisation of Na I gas at R ≈ 1019 cm from the explosion. Conclusions: Our analysis indicates that it is necessary to focus on early phases to detect photoionisation effects of gases in the circumstellar medium of SNe Ia. Different absorbers such as Na I and Ca II can be used to probe for matter at different distances from the SNe. The nondetection of variations during early phases makes it possible to put limits on the abundance of the species at those distances. Full Tables 2 and 3 are only

  5. Spectroscopic identification of individual fluorophores using photoluminescence excitation spectra.

    PubMed

    Czerski, J; Colomb, W; Cannataro, F; Sarkar, S K

    2018-01-25

    The identity of a fluorophore can be ambiguous if other fluorophores or nonspecific fluorescent impurities have overlapping emission spectra. The presence of overlapping spectra makes it difficult to differentiate fluorescent species using discrete detection channels and unmixing of spectra. The unique absorption and emission signatures of fluorophores provide an opportunity for spectroscopic identification. However, absorption spectroscopy may be affected by scattering, whereas fluorescence emission spectroscopy suffers from signal loss by gratings or other dispersive optics. Photoluminescence excitation spectra, where excitation is varied and emission is detected at a fixed wavelength, allows hyperspectral imaging with a single emission filter for high signal-to-background ratio without any moving optics on the emission side. We report a high throughput method for measuring the photoluminescence excitation spectra of individual fluorophores using a tunable supercontinuum laser and prism-type total internal reflection fluorescence microscope. We used the system to measure and sort the photoluminescence excitation spectra of individual Alexa dyes, fluorescent nanodiamonds (FNDs), and fluorescent polystyrene beads. We used a Gaussian mixture model with maximum likelihood estimation to objectively separate the spectra. Finally, we spectroscopically identified different species of fluorescent nanodiamonds with overlapping spectra and characterized the heterogeneity of fluorescent nanodiamonds of varying size. © 2018 The Authors Journal of Microscopy © 2018 Royal Microscopical Society.

  6. [The effect of electromagnetic waves of very high frequency of molecular spectra of radiation and absorption of nitric oxide on the functional activity of platelets].

    PubMed

    Kirichuk, V F; Maĭborodin, A V; Volin, M V; Krenitskiĭ, A P; Tupikin, V D

    2001-01-01

    A study was made of the effect of electromagnetic EMI MMD-fluctuation on the frequencies of molecular spectra of radiation, and nitric oxide absorption under in vitro conditions on the functional activity of platelets in patients with unstable angina pectoris, with the help of a specially created generator. At amplitude-modulated and continuous modes of EMI MMD-irradiation of platelet-rich plasma for 5, 15 and 30 min the platelet functional activity decreases, which was shown up in reduction of their activation and fall of aggregative ability. The degree, to which platelet functional activity was inhibited, depended on the mode of irradiation and on duration of EMI MMD effect. The most obvious changes in platelet activation and in their readiness to aggregative response were observed at a continuous mode of irradiation within a 15 min interval.

  7. Mineral Spectra from Nili Fossae, Mars

    NASA Technical Reports Server (NTRS)

    2008-01-01

    Spectra collected by the Compact Reconnaissance Imaging Spectrometer for Mars (CRISM) indicate the presence of three distinct minerals. The graphed information comes from an observation of terrain in the Nili Fossae area of northern Mars. CRISM is one of six science instruments on NASA's Mars Reconnaissance Orbiter.

    Iron-magnesium smectite clay is formed through alteration of rocks by liquid water and is characterized by distinctive absorptions at 1.4, 1.9, and 2.3 micrometers due to water (H2O) and OH in the atomic structure of the mineral. Olivine is an iron magnesium silicate and primary igneous mineral, and water is not in its structure. Its spectrum is characterized by a strong and broad absorption at 1.0 micrometer due to ferrous iron (Fe2+). Carbonate is an alteration mineral identified by the distinctive paired absorptions at 2.3 and 2.5 micrometers. The precise band positions at 2.31 and 2.51 micrometers identify the carbonate at this location as magnesium carbonate. The broad 1.0 micrometer band indicates some small amount of ferrous iron is also present and the feature at 1.9 micrometers indicates the presence of water. CRISM researchers believe the magnesium carbonate found in the Nili Fossae region formed from alteration of olivine by water.

    The data come from a CRISM image catalogued as FRT00003E12. The spectra shown here are five-pixel-by-five-pixel averages of CRISM L-detector spectra taken from three different areas within the image that have then been ratioed to a five-pixel-by-five-pixel common denominator spectrum taken from a spectrally unremarkable area with no distinctive mineralogic signatures. This technique highlights the spectral contrasts between regions due to their unique mineralogy. The spectral wavelengths near 2.0 micrometers are affected by atmospheric absorptions and have been removed for clarity.

    NASA's Jet Propulsion Laboratory, a division of the California Institute of Technology, Pasadena, manages the Mars

  8. Suzaku and XMM-Newton observations of the North Polar Spur: Charge exchange or ISM absorption?

    NASA Astrophysics Data System (ADS)

    Gu, Liyi; Mao, Junjie; Costantini, Elisa; Kaastra, Jelle

    2016-10-01

    By revisiting the Suzaku and XMM-Newton data of the North Polar Spur, we discovered that the spectra are inconsistent with the traditional model consisting of pure thermal emission and neutral absorption. The most prominent discrepancies are the enhanced O vii and Ne ix forbidden-to-resonance ratios, and a high O viii Lyβ line relative to other Lyman series. A collisionally ionized absorption model can naturally explain both features, while a charge exchange component can only account for the former. By including the additional ionized absorption, the plasma in the North Polar Spur can be described by a single-phase collisional ionization equilibrium (CIE) component with a temperature of 0.25 keV, and nitrogen, oxygen, neon, magnesium, and iron abundances of 0.4-0.8 solar. The abundance pattern of the North Polar Spur is well in line with those of the Galactic halo stars. The high nitrogen-to-oxygen ratio reported in previous studies can be migrated to the large transmission of the O viii Lyα line. The ionized absorber is characterized by a balance temperature of 0.17-0.20 keV and a column density of 3-5 × 1019 cm-2. Based on the derived abundances and absorption, we speculate that the North Polar Spur is a structure in the Galactic halo, so that the emission is mostly absorbed by the Galactic interstellar medium in the line of sight.

  9. Soft X-Ray Absorption Spectroscopy of High-Abrasion-Furnace Carbon Black

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Muramatsu, Yasuji; Harada, Ryusuke; Gullikson, Eric M.

    2007-02-02

    The soft x-ray absorption spectra of high-abrasion-furnace carbon black were measured to obtain local-structure/chemical-states information of the primary particles and/or crystallites. The soft x-ray absorption spectral features of carbon black represent broader {pi}* and {sigma}* peak structures compared to highly oriented pyrolytic graphite (HOPG). The subtracted spectra between the carbon black and HOPG, (carbon black) - (HOPG), show double-peak structures on both sides of the {pi}* peak. The lower-energy peak, denoted as the 'pre-peak', in the subtracted spectra and the {pi}*/{sigma}* peak intensity ratio in the absorption spectra clearly depend on the specific surface area by nitrogen adsorption (NSA). Therefore,more » it is concluded that the pre-peak intensity and the {pi}*/{sigma}* ratio reflect the local graphitic structure of carbon black.« less

  10. THE 3–4  μ m SPECTRA OF JUPITER TROJAN ASTEROIDS

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Brown, M. E., E-mail: mbrown@caltech.edu

    To date, reflectance spectra of Jupiter Trojan asteroids have revealed no distinctive absorption features. For this reason, the surface composition of these objects remains a subject of speculation. Spectra have revealed, however, that the Jupiter Trojan asteroids consist of two distinct sub-populations that differ in the optical to near-infrared colors. The origins and compositional differences between the two sub-populations remain unclear. Here, we report the results from a 2.2–3.8 μ m spectral survey of a collection of 16 Jupiter Trojan asteroids, divided equally between the two sub-populations. We find clear spectral absorption features centered around 3.1 μ m in themore » less-red population. Additional absorption consistent with that expected from organic materials might also be present. No such features are see in the red population. A strong correlation exists between the strength of the 3.1 μ m absorption feature and the optical to near-infrared color of the objects. While, traditionally, absorptions such as these in dark asteroids are modeled as being due to fine-grain water frost, we find it physically implausible that the special circumstances required to create such fine-grained frost would exist on a substantial fraction of the Jupiter Trojan asteroids. We suggest, instead, that the 3.1 μ m absorption on Trojans and other dark asteroids could be due to N–H stretch features. Additionally, we point out that reflectivities derived from WISE observations show a strong absorption beyond 4 μ m for both populations. The continuum of 3.1 μ m features and the common absorption beyond 4 μ m might suggest that both sub-populations of Jupiter Trojan asteroids formed in the same general region of the early solar system.« less

  11. Observation of Pure Rotational Spectra of SiCCN by Fourier-Transform Microwave Spectroscopy

    NASA Astrophysics Data System (ADS)

    Umeki, Hiroya; Nakajima, Masakazu; Endo, Yasuki

    2014-06-01

    Pure rotational spectra of SiCCN ( ˜{X} 2Π3/2) have been observed using Fourier-transform microwave (FTMW) spectroscopy in the frequency region 13 to 35 GHz. The SiCCN radical was produced in a supersonic jet by discharging a mixture gas, 0.2% SiCl4 and 0.2% CH3CN diluted in Ar. The effective rotational constant Beff,3/2, the centrifugal distortion constant D, and the hyperfine coupling constants, a + (b + c)/2 and eQq0, were determined with a standard deviation of the fit to be 6 kHz. Determined B and eQq0 are consistent with those derived from ab initio calculations. Λ-type doublings were not resolved for the observed spectra.

  12. Two-photon absorption of [2.2]paracyclophane derivatives in solution: A theoretical investigation

    NASA Astrophysics Data System (ADS)

    Ferrighi, Lara; Frediani, Luca; Fossgaard, Eirik; Ruud, Kenneth

    2007-12-01

    The two-photon absorption of a class of [2.2]paracyclophane derivatives has been studied using quadratic response and density functional theories. For the molecules investigated, several effects influencing the two-photon absorption spectra have been investigated, such as side-chain elongation, hydrogen bonding, the use of ionic species, and solvent effects, the latter described by the polarizable continuum model. The calculations have been carried out using a recent parallel implementation of the polarizable continuum model in the DALTON code. Special attention is given to those aspects that could explain the large solvent effect on the two-photon absorption cross sections observed experimentally for this class of compounds.

  13. Characterization by combined optical and FT infrared spectra of 3d-transition metal ions doped-bismuth silicate glasses and effects of gamma irradiation.

    PubMed

    ElBatal, F H; Abdelghany, A M; ElBatal, H A

    2014-03-25

    Optical and infrared absorption spectral measurements were carried out for binary bismuth silicate glass and other derived prepared samples with the same composition and containing additional 0.2% of one of 3d transition metal oxides. The same combined spectroscopic properties were also measured after subjecting the prepared glasses to a gamma dose of 8 Mrad. The experimental optical spectra reveal strong UV-near visible absorption bands from the base and extended to all TMs-doped samples and these specific extended and strong UV-near visible absorption bands are related to the contributions of absorption from both trace iron (Fe(3+)) ions present as contaminated impurities within the raw materials and from absorption of main constituent trivalent bismuth (Bi(3+)) ions. The strong UV-near visible absorption bands are observed to suppress any further UV bands from TM ions. The studied glasses show obvious resistant to gamma irradiation and only small changes are observed upon gamma irradiation. This observed shielding behavior is related to the presence of high Bi(3+) ions with heavy mass causing the observed stability of the optical absorption. Infrared absorption spectra of the studied glasses reveal characteristic vibrational bands due to both modes from silicate network and the sharing of Bi-O linkages and the presence of TMs in the doping level (0.2%) causes no distinct changes within the number or position of the vibrational modes. The presence of high Bi2O3 content (70 mol%) appears to cause stability of the structural building units towards gamma irradiation as revealed by FTIR measurements. Copyright © 2013 Elsevier B.V. All rights reserved.

  14. The first observation of Carbon-13 spin noise spectra

    PubMed Central

    Schlagnitweit, Judith; Müller, Norbert

    2012-01-01

    We demonstrate the first 13C NMR spin noise spectra obtained without any pulse excitation by direct detection of the randomly fluctuating noise from samples in a cryogenically cooled probe. Noise power spectra were obtained from 13C enriched methanol and glycerol samples at 176 MHz without and with 1H decoupling, which increases the sensitivity without introducing radio frequency interference with the weak spin noise. The multiplet amplitude ratios in 1H coupled spectra indicate that, although pure spin noise prevails in these spectra, the influence of absorbed circuit noise is still significant at the high concentrations used. In accordance with the theory heteronuclear Overhauser enhancements are absent from the 1H-decoupled 13C spin noise spectra. PMID:23041799

  15. Observations of silicate reststrahlen bands in lunar infrared spectra

    NASA Technical Reports Server (NTRS)

    Potter, A. E., Jr.; Morgan, T. H.

    1982-01-01

    Thermal emission spectra of three lunar sites (Apollo 11, Descartes Formation, and Tycho central peak) are measured in the 8-14 micron spectral range. Transmission and instrument effects are accounted for by forming ratios of the Descartes and Tycho spectra to the Apollo 11 spectrum. The ratio spectra are compared with ratios of published laboratory spectra of returned lunar samples and also with ratio spectra calculated using the Aronson-Emslie (1975) model. The comparisons show pyroxene bands in the Descartes ratio spectrum and plagioclase bands in the Tycho ratio spectrum. The Tycho spectrum is found to be consistent with the existence of fine plagioclase dust (approximately 1 micron) at the rock surface and a higher-than-usual sodium content of the plagioclase.

  16. Observational Evidence Linking Interstellar UV Absorption to PAH Molecules

    NASA Astrophysics Data System (ADS)

    Blasberger, Avi; Behar, Ehud; Perets, Hagai B.; Brosch, Noah; Tielens, Alexander G. G. M.

    2017-02-01

    The 2175 Å UV extinction feature was discovered in the mid-1960s, yet its physical origin remains poorly understood. One suggestion is absorption by polycyclic aromatic hydrocarbon (PAH) molecules, which is supported by theoretical molecular structure computations and by laboratory experiments. PAHs are positively detected by their 3.3, 6.2, 7.7, 8.6, 11.3, and 12.7 μm IR emission bands, which are specified by their modes of vibration. A definitive empirical link between the 2175 Å UV extinction and the IR PAH emission bands, however, is still missing. We present a new sample of hot stars that have both 2175 Å absorption and IR PAH emission. We find significant shifts of the central wavelength of the UV absorption feature, up to 2350 Å, but predominantly in stars that also have IR PAH emission. These UV shifts depend on stellar temperature in a fashion that is similar to the shifts of the 6.2 and 7.7 μm IR PAH bands, that is, the features are increasingly more redshifted as the stellar temperature decreases, but only below ˜15 kK. Above 15 kK both UV and IR features retain their nominal values. Moreover, we find a suggestive correlation between the UV and IR shifts. We hypothesize that these similar dependences of both the UV and IR features on stellar temperature hint at a common origin of the two in PAH molecules and may establish the missing link between the UV and IR observations. We further suggest that the shifts depend on molecular size, and that the critical temperature of ˜15 kK above which no shifts are observed is related to the onset of UV-driven hot-star winds and their associated shocks.

  17. Retrieval of Aerosol Absorption Properties from Satellite Observations

    NASA Technical Reports Server (NTRS)

    Torres, Omar; Bhartia, Pawan K.; Jethva, H.; Ahn, Chang-Woo

    2012-01-01

    The Angstrom Absorption Exponent (AAE) is a parameter commonly used to characterize the wavelength-dependence of aerosol absorption optical depth (AAOD). It is closely related to aerosol composition. Black carbon (BC) containing aerosols yield AAE values near unity whereas Organic carbon (OC) aerosol particles are associated with values larger than 2. Even larger AAE values have been reported for desert dust aerosol particles. Knowledge of spectral AAOD is necessary for the calculation of direct radiative forcing effect of aerosols and for inferring aerosol composition. We have developed a satellitebased method of determining the spectral AAOD of absorbing aerosols. The technique uses multi-spectral measurements of upwelling radiation from scenes where absorbing aerosols lie above clouds as indicated by the UV Aerosol Index. For those conditions, the satellite measurement can be explained, using an approximations of Beer's Law (BL), as the upwelling reflectance at the cloud top attenuated by the absorption effects of the overlying aerosol layer. The upwelling reflectance at the cloud-top in an aerosol-free atmospheric column is mainly a function of cloud optical depth (COD). In the proposed method of AAE derivation, the first step is determining COD which is retrieved using a previously developed color-ratio based approach. In the second step, corrections for molecular scattering effects are applied to both the observed ad the calculated cloud reflectance terms, and the spectral AAOD is then derived by an inversion of the BL approximation. The proposed technique will be discussed in detail and application results making use of OMI multi-spectral measurements in the UV-Vis. will be presented.

  18. High-energy spectra of active nuclei. 1: The catalog

    NASA Technical Reports Server (NTRS)

    Malaguti, G.; Bassani, L.; Caroli, E.

    1994-01-01

    This paper presents a catalog of high-energy spectra (E is greater than or equal to 0.01 keV) of active galactic nuclei (AGNs). The catalog contains 209 objects (140 Seyfert galaxies, 65 quasars, and 4 objects otherwise classified), for a total of 1030 spectra. Most of the data have been collected from the literature over a period spanning more than 20 yr starting from the early 1970s up to the end of 1992. For a numbner of objects (17), EXOSAT/ME data have been extracted and analyzed, and the 27 spectra obtained have been added to the database. For each object we report individual observation spectral fit parameters using a power-law model corrected for cold gas absorption along the line of sight (photon index, 1 keV intensity and hydrogen column density), plus other relevant data. It is hoped that this database can become a useful tool for the study of the AGN phenomenon in its various aspects.

  19. DISCOVERY OF THE TRANSITION OF A MINI-BROAD ABSORPTION LINE INTO A BROAD ABSORPTION LINE IN THE SDSS QUASAR J115122.14+020426.3

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hidalgo, Paola Rodriguez; Eracleous, Michael; Charlton, Jane

    We present the detection of a rare case of dramatic strengthening in the UV absorption profiles in the spectrum of the quasar J115122.14+020426.3 between observations {approx}2.86 yr apart in the quasar rest frame. A spectrum obtained in 2001 by the Sloan Digital Sky Survey shows a C IV ''mini-broad'' absorption line (FWHM = 1220 km s{sup -1}) with a maximum blueshift velocity of {approx}9520 km s{sup -1}, while a later spectrum from the Very Large Telescope shows a significantly broader and stronger absorption line, with a maximum blueshift velocity of {approx}12, 240 km s{sup -1} that qualifies as a broadmore » absorption line. A similar variability pattern is observed in two additional systems at lower blueshifted velocities and in the Ly{alpha} and N V transitions as well. One of the absorption systems appears to be resolved and shows evidence for partial covering of the quasar continuum source (C{sub f} {approx} 0.65), indicating a transverse absorber size of, at least, {approx}6 Multiplication-Sign 10{sup 16} cm. In contrast, a cluster of narrower C IV lines appears to originate in gas that fully covers the continuum and broad emission line sources. There is no evidence for changes in the centroid velocity of the absorption troughs. This case suggests that at least some of the absorbers that produce ''mini-broad'' and broad absorption lines in quasar spectra do not belong to intrinsically separate classes. Here, the ''mini-broad'' absorption line is most likely interpreted as an intermediate phase before the appearance of a broad absorption line due to their similar velocities. While the current observations do not provide enough constraints to discern among the possible causes for this variability, future monitoring of multiple transitions at high resolution will help achieve this goal.« less

  20. Fingerprints of a riming event on cloud radar Doppler spectra: observations and modeling

    DOE PAGES

    Kalesse, Heike; Szyrmer, Wanda; Kneifel, Stefan; ...

    2016-03-09

    In this paper, Radar Doppler spectra measurements are exploited to study a riming event when precipitating ice from a seeder cloud sediment through a supercooled liquid water (SLW) layer. The focus is on the "golden sample" case study for this type of analysis based on observations collected during the deployment of the Atmospheric Radiation Measurement Program's (ARM) mobile facility AMF2 at Hyytiälä, Finland, during the Biogenic Aerosols – Effects on Clouds and Climate (BAECC) field campaign. The presented analysis of the height evolution of the radar Doppler spectra is a state-of-the-art retrieval with profiling cloud radars in SLW layers beyondmore » the traditional use of spectral moments. Dynamical effects are considered by following the particle population evolution along slanted tracks that are caused by horizontal advection of the cloud under wind shear conditions. In the SLW layer, the identified liquid peak is used as an air motion tracer to correct the Doppler spectra for vertical air motion and the ice peak is used to study the radar profiles of rimed particles. A 1-D steady-state bin microphysical model is constrained using the SLW and air motion profiles and cloud top radar observations. The observed radar moment profiles of the rimed snow can be simulated reasonably well by the model, but not without making several assumptions about the ice particle concentration and the relative role of deposition and aggregation. In conclusion, this suggests that in situ observations of key ice properties are needed to complement the profiling radar observations before process-oriented studies can effectively evaluate ice microphysical parameterizations.« less

  1. Investigation of formalin influence over hard and soft biological tissues fluorescent spectra in vitro

    NASA Astrophysics Data System (ADS)

    Borisova, E.; Uzunov, Tz.; Vladimirov, B.; Avramov, L.

    2007-05-01

    In order to investigate the formalin influence over fluorescence properties of hard and soft biological tissues during conservation, emission spectra have been registered. Nitrogen laser at 337 nm and light-emitting diode with maximum at 405 nm have been used as excitation sources. For investigation of formalin influence over hard tissues, an experiment was made on teeth samples. Sound teeth were demineralized with a phosphoric acid for 10 seconds to obtain enamel structure near to the tooth lesion, and were fixed in formalin. Before and after teeth treatment spectra from the areas of interest were detected. There were not observed changes in the shape of the teeth spectra, related to the introduction of formalin fluorescence. Samples from mucosa of esophagus and stomach, where initially an ALA/Protoporphyrin IX diagnosis was applied, were used as soft tissue specimens. After fluorescent diagnosis in vivo biopsy samples were obtained from normal and cancerous areas and were conserved in formalin. Initially, spectrum observed has one autofluorescence maximum from the mucous tissue at 500-600 nm and secondary maxima from the protoporphyrin fluorescence at 635 nm and 720 nm, as well as pronounced minima at 540 and 575 nm related to hemoglobin absorption. After formalin conservation hemoglobin absorption was strongly reduced that increases mucous emission signal in green-yellow spectral region. Simultaneously the maxima at 635 nm and 720 nm were reduced. As conclusion we could say that formalin has negligible influence over fluorescence spectra of conserved hard tissues and has more pronounced influence over fluorescence spectra obtained in the case of soft tissue conservation, which has to be taking into account in measurements in vitro.

  2. Spectrophotometry of six broad absorption line QSOs

    NASA Technical Reports Server (NTRS)

    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.

  3. Effects of phonon broadening on x-ray near-edge spectra in molecular crystals

    NASA Astrophysics Data System (ADS)

    Vinson, John; Jach, Terrence; Elam, Tim; Denlinger, Jonathon

    2014-03-01

    Calculations of near-edge x-ray spectra are often carried out using the average atomic coordinates from x-ray or neutron scattering experiments or from density functional theory (DFT) energy minimization. This neglects disorder from thermal and zero-point vibrations. Here we look at the nitrogen K-edge of ammonium chloride and ammonium nitrate, comparing Bethe-Salpeter calculations of absorption and fluorescence to experiment. We find that intra-molecular vibrational effects lead to significant, non-uniform broadening of the spectra, and that for some features zero-point motion is the primary source of the observed shape.

  4. Spectroscopy Made Easy: A New Tool for Fitting Observations with Synthetic Spectra

    NASA Technical Reports Server (NTRS)

    Valenti, J. A.; Piskunov, N.

    1996-01-01

    We describe a new software package that may be used to determine stellar and atomic parameters by matching observed spectra with synthetic spectra generated from parameterized atmospheres. A nonlinear least squares algorithm is used to solve for any subset of allowed parameters, which include atomic data (log gf and van der Waals damping constants), model atmosphere specifications (T(sub eff, log g), elemental abundances, and radial, turbulent, and rotational velocities. LTE synthesis software handles discontiguous spectral intervals and complex atomic blends. As a demonstration, we fit 26 Fe I lines in the NSO Solar Atlas (Kurucz et al.), determining various solar and atomic parameters.

  5. Computer-Graphics Emulation of Chemical Instrumentation: Absorption Spectrophotometers.

    ERIC Educational Resources Information Center

    Gilbert, D. D.; And Others

    1982-01-01

    Describes interactive, computer-graphics program emulating behavior of high resolution, ultraviolet-visible analog recording spectrophotometer. Graphics terminal behaves as recording absorption spectrophotometer. Objective of the emulation is study of optimization of the instrument to yield accurate absorption spectra, including…

  6. ORIGINS OF ABSORPTION SYSTEMS OF CLASSICAL NOVA V2659 CYG (NOVA CYG 2014)

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Arai, A.; Kawakita, H.; Shinnaka, Y.

    2016-10-10

    We report on high-dispersion spectroscopy results of a classical nova V2659 Cyg (Nova Cyg 2014) that are taken 33.05 days after the V -band maximum. The spectrum shows two distinct blueshifted absorption systems originating from H i, Fe ii, Ca ii, etc. The radial velocities of the absorption systems are −620 km s{sup −1}, and −1100 to −1500 km s{sup −1}. The higher velocity component corresponds to the P-Cygni absorption features frequently observed in low-resolution spectra. Much larger numbers of absorption lines are identified at the lower velocity. These mainly originate from neutral or singly ionized Fe-peak elements (Fe i,more » Ti ii, Cr ii, etc.). Based on the results of our spectroscopic observations, we discuss the structure of the ejecta of V2659 Cyg. We conclude that the low- and high-velocity components are likely to be produced by the outflow wind and the ballistic nova ejecta, respectively.« less

  7. NARROW LINE ABSORPTION IN CACO3.

    DTIC Science & Technology

    CARBONATES), (*CALCIUM COMPOUNDS, (*ABSORPTION SPECTRA, CALCITE), (*CALCITE, RADIATION EFFECTS), ELECTRON PARAMAGNETIC RESONANCE, SINGLE CRYSTALS , NEUTRONS, X RAYS, GAMMA RAYS, IONS, CRYSTAL DEFECTS, PARAMAGNETIC RESONANCE.

  8. X-ray absorption of a warm dense aluminum plasma created by an ultra-short laser pulse

    NASA Astrophysics Data System (ADS)

    Lecherbourg, L.; Renaudin, P.; Bastiani-Ceccotti, S.; Geindre, J.-P.; Blancard, C.; Cossé, P.; Faussurier, G.; Shepherd, R.; Audebert, P.

    2007-05-01

    Point-projection K-shell absorption spectroscopy has been used to measure absorption spectra of transient aluminum plasma created by an ultra-short laser pulse. The 1s-2p and 1s-3p absorption lines of weakly ionized aluminum were measured for an extended range of densities in a low-temperature regime. Independent plasma characterization was obtained using frequency domain interferometry diagnostic (FDI) that allows the interpretation of the absorption spectra in terms of spectral opacities. A detailed opacity code using the density and temperature inferred from the FDI reproduce the measured absorption spectra except in the last stage of the recombination phase.

  9. Photoionization-driven Absorption-line Variability in Balmer Absorption Line Quasar LBQS 1206+1052

    NASA Astrophysics Data System (ADS)

    Sun, Luming; Zhou, Hongyan; Ji, Tuo; Jiang, Peng; Liu, Bo; Liu, Wenjuan; Pan, Xiang; Shi, Xiheng; Wang, Jianguo; Wang, Tinggui; Yang, Chenwei; Zhang, Shaohua; Miller, Lauren P.

    2017-04-01

    In this paper we present an analysis of absorption-line variability in mini-BAL quasar LBQS 1206+1052. The Sloan Digital Sky Survey spectrum demonstrates that the absorption troughs can be divided into two components of blueshift velocities of ˜700 and ˜1400 km s-1 relative to the quasar rest frame. The former component shows rare Balmer absorption, which is an indicator of high-density absorbing gas; thus, the quasar is worth follow-up spectroscopic observations. Our follow-up optical and near-infrared spectra using MMT, YFOSC, TSpec, and DBSP reveal that the strengths of the absorption lines vary for both components, while the velocities do not change. We reproduce all of the spectral data by assuming that only the ionization state of the absorbing gas is variable and that all other physical properties are invariable. The variation of ionization is consistent with the variation of optical continuum from the V-band light curve. Additionally, we cannot interpret the data by assuming that the variability is due to a movement of the absorbing gas. Therefore, our analysis strongly indicates that the absorption-line variability in LBQS 1206+1052 is photoionization driven. As shown from photoionization simulations, the absorbing gas with blueshift velocity of ˜700 km s-1 has a density in the range of 109 to 1010 cm-3 and a distance of ˜1 pc, and the gas with blueshift velocity of ˜1400 km s-1 has a density of 103 cm-3 and a distance of ˜1 kpc.

  10. On the inclusion of the hydrogen dimer in the analysis of Voyager IRIS spectra

    NASA Technical Reports Server (NTRS)

    Carlson, Barbara E.; Ma, Qiancheng; Lacis, Andrew

    1992-01-01

    Empirical formulas are fitted to existing theoretical absorption spectra of H2-H2 pairs in the far-infrared allowing the inclusion of dimer absorption, parameterized with the height dependence of the para-hydrogen profile, in the calculations. Comparison between synthetic and Voyager IRIS spectra shows that once the dimer absorption is included it is now possible to reproduce the hydrogen portion of the IRIS spectrum to within the precision of the measurements.

  11. Assessing the Extent of Black Carbon Absorption Enhancements from Field Observations

    NASA Astrophysics Data System (ADS)

    Cappa, C. D.; Zhang, X.; Metcalf, A. R.; Kim, H.; Zhang, Q.; Zimmermann, K.; Bertram, T. H.; Corrigan, A. L.; Russell, L. M.

    2013-12-01

    Black carbon (BC) and brown carbon (BrC) play important roles as short-lived climate forcers (SLCFs) as a result of their short atmospheric lifetimes and ability to absorb solar radiation. The direct impacts of BC on climate depend on just how efficiently a given BC particle absorbs solar radiation, while the impacts of BrC depend on the specific properties of the BrC. The addition of 'coatings' to BC particles can theoretically increase the absorption by a given particle, and this theoretical 'lensing' enhancement has been confirmed through laboratory experiments. However, recent field observations (from the CalNex and CARES studies; Cappa et al. 2012), using a novel thermodenuder-absorption method, have suggested that the actual enhancement for ambient particles is substantially less than theoretically expected. Here, we will discuss results from similar measurements made during two recent field studies, the 2013 DISCOVER-AQ Fresno study and the 2013 SOAS Look Rock study. DISCOVER-AQ took place in Jan/Feb 2013 in Fresno, CA. This region is severely impacted by particulate matter from local and regional residential biomass burning, and thus provides a sharp contrast to the previous CalNex and CARES studies. SOAS took place during June/July 2013 at Look Rock National Park, TN, a relatively remote region strongly impacted by biogenic emissions (predominately isoprene) and located approximately 30 miles away from Knoxville, TN. The difference in absorption for dry, ambient particles will be compared with absorption measured for particles that have been passed through a thermodenuder. Additionally, variations in the mass absorption coefficient, determined from comparison of the measured light absorption and refractory black carbon concentrations, will be examined. The relative contributions of BrC and BC to total absorption at 405 nm, 532 nm and 870 nm will be discussed. The overall measurements suggest a relatively small role for lensing-induced absorption

  12. Non-LTE Stellar Population Synthesis of Globular Clusters Using Synthetic Integrated Light Spectra. I. Constructing the IL Spectra

    NASA Astrophysics Data System (ADS)

    Young, Mitchell. E.; Short, C. Ian

    2017-02-01

    We present an investigation of the globular cluster population synthesis method of McWilliam & Bernstein, focusing on the impact of non-LTE (NLTE) modeling effects and color-magnitude diagram (CMD) discretization. Johnson-Cousins-Bessel U - B, B-V, V-I, and J-K colors are produced for 96 synthetic integrated light (IL) spectra with two different discretization prescriptions and three degrees of NLTE treatment. These color values are used to compare NLTE- and LTE-derived population ages. Relative contributions of different spectral types to the IL spectra for different wavebands are measured. IL NLTE spectra are shown to be more luminous in the UV and optical than LTE spectra, but show stronger absorption features in the IR. The main features showing discrepancies between NLTE and LTE IL spectra may be attributed to light metals, primarily Fe I, Ca I, and Ti I, as well as TiO molecular bands. Main-sequence stars are shown to have negligible NLTE effects at IR wavelengths compared to more evolved stars. Photometric color values are shown to vary at the millimagnitude level as a function of CMD discretization. Finer CMD sampling for the upper main sequence and turnoff, base of the red giant branch, and the horizontal branch minimizes this variation. Differences in ages derived from LTE and NLTE IL spectra are found to range from 0.55 to 2.54 Gyr, comparable to the uncertainty in GC ages derived from color indices with observational uncertainties of 0.01 mag, the limiting precision of the Harris catalog.

  13. Iron alteration minerals in the visible and near-infrared spectra of low-albedo asteroids

    NASA Technical Reports Server (NTRS)

    Vilas, Faith; Jarvis, Kandy S.; Gaffey, Michael J.

    1994-01-01

    Absorption features centered near 0.60-0.65 and 0.80-0.90 micrometers have been identified in the spectra of five low-albedo main-belt and outer-belt asteroids. These absorption features are attributed respectively to the (6)A(sub 1) goes to (4)T(sub 2)(G) and (6)A(sub 1) goes to (4)T(sub 1)(G) charge transfer transitions in minerals such as goethite, hematite, and jarosite that are products of the aqueous alteration of anhydrous silicates. A shoulder near 0.63 micrometers has also been identified in the absorption feature centered near 0.7 micrometers attributed to oxidized iron in phyllosilicates found predominantly in C- and G-class asteroids reflectance spectra. The coexistence of iron oxides with phyllosilicates in asteroids believed to have undergone aqueous alteration would be expected based upon analogy with terrestrial aqueous alteration and the observed mineralogy of carbonaceous chondrites. The number of low-albedo asteroids having only iron alteration absorption features compared to the number of low-albedo asteroids having spectral characteristics indicative of phyllosilicates is small. Either the conditions under which these asteroids formed are rare, or the iron alteration minerals could be formed in the interiors of objects where phyllosilicates dominate the surface mineralogy.

  14. Vibrational spectra of ketamine hydrochloride and 3, 4-methylenedioxymethamphetamine in terahertz range

    NASA Astrophysics Data System (ADS)

    Wang, Guangqin; Shen, Jingling; Jia, Yan

    2007-07-01

    The terahertz spectrum of ketamine hydrochloride at room temperature, in the range of 0.2-2.6THz, has been measured by terahertz time-domain spectroscopy (TDS). Full-geometry optimizations and frequency calculations using the density functional theory (DFT) are also applied to predict the absorption spectra of ketamine hydrochloride and 3, 4-methylenedioxymethamphetamine (MDMA). The results of the simulation show qualitative agreement with the experimental data especially for MDMA, and the observed spectra features are assigned based on the DFT calculation. The results suggest that use of the terahertz TDS technique can be an effective method for the detection and inspection of illicit drugs.

  15. Optical absorption spectra and g factor of MgO: Mn2+explored by ab initio and semi empirical methods

    NASA Astrophysics Data System (ADS)

    Andreici Eftimie, E.-L.; Avram, C. N.; Brik, M. G.; Avram, N. M.

    2018-02-01

    In this paper we present a methodology for calculations of the optical absorption spectra, ligand field parameters and g factor for the Mn2+ (3d5) ions doped in MgO host crystal. The proposed technique combines two methods: the ab initio multireference (MR) and the semi empirical ligand field (LF) in the framework of the exchange charge model (ECM) respectively. Both methods of calculations are applied to the [MnO6]10-cluster embedded in an extended point charge field of host matrix ligands based on Gellé-Lepetit procedure. The first step of such investigations was the full optimization of the cubic structure of perfect MgO crystal, followed by the structural optimization of the doped of MgO:Mn2+ system, using periodic density functional theory (DFT). The ab initio MR wave functions approaches, such as complete active space self-consistent field (CASSCF), N-electron valence second order perturbation theory (NEVPT2) and spectroscopy oriented configuration interaction (SORCI), are used for the calculations. The scalar relativistic effects have also been taken into account through the second order Douglas-Kroll-Hess (DKH2) procedure. Ab initio ligand field theory (AILFT) allows to extract all LF parameters and spin-orbit coupling constant from such calculations. In addition, the ECM of ligand field theory (LFT) has been used for modelling theoptical absorption spectra. The perturbation theory (PT) was employed for the g factor calculation in the semi empirical LFT. The results of each of the aforementioned types of calculations are discussed and the comparisons between the results obtained and the experimental results show a reasonable agreement, which justifies this new methodology based on the simultaneous use of both methods. This study establishes fundamental principles for the further modelling of larger embedded cluster models of doped metal oxides.

  16. Computer Processing Of Tunable-Diode-Laser Spectra

    NASA Technical Reports Server (NTRS)

    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.

  17. Dust around Mira variables: An analysis of IRAS LRS spectra

    NASA Technical Reports Server (NTRS)

    Slijkhuis, S.

    1989-01-01

    The spatial extent and spectral appearance of the thin dust shell around Mira variables is determined largely by the dust absorptivity, Q(sub abs)(lambda), and the dust condensation temperature T(sub cond). Both Q(sub abs)(lambda) and T(sub cond) are extracted from IRAS low-resolution spectra (LRS) spectra. In order to do this, the assumption that the ratio of total power in the 10 micron feature to that in the 20 micron feature should be equal to that measured in other amorphous silicates (e.g., synthesized amorphous Mg2SiO4). It was found that T(sub cond) decreases with decreasing strength of the 10 micron feature, from T(sub cond) = 1000 K to 500 K (estimated error 20 percent). A value for the near-infrared dust absorptivity could not be determined. Although this parameter strongly affects the condensation radius, it hardly affects the shape of the LRS spectrum (as long as the optically thin approximation is valid), because it scales the spatial distribution of the dust. Information on the magnitude of the near-infrared dust absorptivity may be deduced from the unique carbon star BM Gem. This star has a LRS spectrum with silicate features indication an inner dust shell temperature of at least 1000 K. However, on the basis of observations in the 1920s-30s one may infer an inner dust shell radius of at least 6x10(exp 12)m. To have this high temperature at such a large distance, the near-infrared absorptivity of the dust must be high.

  18. Extraction of ice absorptions in comet spectra, and application to VIRTIS/Rosetta

    NASA Astrophysics Data System (ADS)

    Erard, Stéphane; Despan, Daniela; Leyrat, Cédric; Drossart, Pierre; Capaccioni, Fabrizio; Filacchione, Gianrico

    2014-05-01

    Detection of ice spectral features can be difficult on comet surfaces, due to the mixing with dark opaque materials, as shown by Deep Impact and Epoxi observations. We study here the possible use of high-level spectral detection techniques in this context. A method based on wavelet decomposition and a multiscale vision model, partly derived from image analysis techniques, was presented recently (Erard, 2013). It is here used to extract shallow features from spectra in reflected light, up to ~3 µm. The outcome of the analysis is a description of the bands detected, and a quantitative and reliable confidence parameter. The bands can be described either by the most appropriate wavelet scale only (for rapid analyses) or after reconstruction from all scales involved (for more precise measurements). An interesting side effect is the ability to separate even narrow features from random noise, as well as to identify low-frequency variations i.e., wide and shallow bands. Tests are performed on laboratory analogues spectra and available observational data. The technique is expected to provide detection of ice in the early stages of Rosetta observations of 67P this year, from VIRTIS data (Coradini et al., 2009). Strategies are devised to quickly analyze large datasets, e. g., by applying the extraction technique to components first identified by an ACI (Erard et al., 2011). The exact position of the bands can be diagnostic of surface temperature, in particular at 1.6 µm (e. g., Fink & Larson, 1975) and 3.6 µm (Filacchione et al., 2013), and may complement estimates retrieved from the onset of thermal emission longward of 3.5 µm. Erard, S. (2013) 8th EPSC EPSC2013-520. Coradini et al (2009), Rosetta book, Schulz et al Eds. Erard, S. et al (2011) Planet & Space Sc 59, 1842-1852 Fink, U. & Larson, H. (1975) Icarus 24, 411-420 Filacchione et al (2013) AGU Fall Meeting Abstracts A7

  19. Solar absorption by elemental and brown carbon determined from spectral observations.

    PubMed

    Bahadur, Ranjit; Praveen, Puppala S; Xu, Yangyang; Ramanathan, V

    2012-10-23

    Black carbon (BC) is functionally defined as the absorbing component of atmospheric total carbonaceous aerosols (TC) and is typically dominated by soot-like elemental carbon (EC). However, organic carbon (OC) has also been shown to absorb strongly at visible to UV wavelengths and the absorbing organics are referred to as brown carbon (BrC), which is typically not represented in climate models. We propose an observationally based analytical method for rigorously partitioning measured absorption aerosol optical depths (AAOD) and single scattering albedo (SSA) among EC and BrC, using multiwavelength measurements of total (EC, OC, and dust) absorption. EC is found to be strongly absorbing (SSA of 0.38) whereas the BrC SSA varies globally between 0.77 and 0.85. The method is applied to the California region. We find TC (EC + BrC) contributes 81% of the total absorption at 675 nm and 84% at 440 nm. The BrC absorption at 440 nm is about 40% of the EC, whereas at 675 nm it is less than 10% of EC. We find an enhanced absorption due to OC in the summer months and in southern California (related to forest fires and secondary OC). The fractions and trends are broadly consistent with aerosol chemical-transport models as well as with regional emission inventories, implying that we have obtained a representative estimate for BrC absorption. The results demonstrate that current climate models that treat OC as nonabsorbing are underestimating the total warming effect of carbonaceous aerosols by neglecting part of the atmospheric heating, particularly over biomass-burning regions that emit BrC.

  20. Cassini/VIMS observations of the moon

    USGS Publications Warehouse

    Belluci, G.; Brown, R.H.; Formisano, V.; Baines, K.H.; Bibring, J.-P.; Buratti, B.J.; Capaccioni, F.; Cerroni, P.; Clark, R.N.; Coradini, A.; Cruikshank, D.P.; Drossart, P.; Jaumann, R.; Langevin, Y.; Matson, D.L.; McCord, T.B.; Mennella, V.; Miller, E.; Nelson, R.M.; Nicholson, P.D.; Sicardy, B.; Sotin, Christophe

    2002-01-01

    In this paper, we present preliminary scientific results obtained from the analysis of VIMS (Visible and Infrared Mapping Spectrometer) lunar images and spectra. These data were obtained during the Cassini Earth flyby in August 1999. Spectral ratios have been produced in order to derive lunar mineralogical maps. Some spectra observed at the north-east lunar limb, show few unusual absorption features located at 0.357, 0.430 and 0.452 ??m, the origin of which is presently unknown. ?? 2002 COSPAR. Published by Elsevier Science Ltd. All rights reserved.

  1. Separation of overlapping vibrational peaks in terahertz spectra using two-dimensional correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Hoshina, Hiromichi; Ishii, Shinya; Otani, Chiko

    2014-07-01

    In this study, the terahertz (THz) absorption spectra of poly(3-hydroxybutyrate) (PHB) were measured during isothermal crystallization at 90-120 °C. The temporal changes in the absorption spectra were analyzed using two-dimensional correlation spectroscopy (2DCOS). In the asynchronous plot, cross peaks were observed around 2.4 THz, suggesting that two vibrational modes overlap in the raw spectrum. By comparing this to the peak at 2.9 THz corresponding to the stretching mode of the helical structure of PHB and the assignment obtained using polarization spectroscopy, we concluded that the high-frequency band could be attributed to the vibration of the helical structure and the low-frequency band to the vibration between the helical structures. The exact frequencies of the overlapping vibrational bands and their assignments provide a new means to inspect the thermal behavior of the intermolecular vibrational modes. The large red-shift of the interhelix vibrational mode suggests a large anharmonicity in the vibrational potential.

  2. Aerosol Absorption Measurements in MILAGRO.

    NASA Astrophysics Data System (ADS)

    Gaffney, J. S.; Marley, N. A.; Arnott, W. P.; Paredes-Miranda, L.; Barnard, J. C.

    2007-12-01

    During the month of March 2006, a number of instruments were used to determine the absorption characteristics of aerosols found in the Mexico City Megacity and nearby Valley of Mexico. These measurements were taken as part of the Department of Energy's Megacity Aerosol Experiment - Mexico City (MAX-Mex) that was carried out in collaboration with the Megacity Interactions: Local and Global Research Observations (MILAGRO) campaign. MILAGRO was a joint effort between the DOE, NSF, NASA, and Mexican agencies aimed at understanding the impacts of a megacity on the urban and regional scale. A super-site was operated at the Instituto Mexicano de Petroleo in Mexico City (designated T-0) and at the Universidad Technologica de Tecamac (designated T-1) that was located about 35 km to the north east of the T-0 site in the State of Mexico. A third site was located at a private rancho in the State of Hidalgo approximately another 35 km to the northeast (designated T-2). Aerosol absorption measurements were taken in real time using a number of instruments at the T-0 and T-1 sites. These included a seven wavelength aethalometer, a multi-angle absorption photometer (MAAP), and a photo-acoustic spectrometer. Aerosol absorption was also derived from spectral radiometers including a multi-filter rotating band spectral radiometer (MFRSR). The results clearly indicate that there is significant aerosol absorption by the aerosols in the Mexico City megacity region. The absorption can lead to single scattering albedo reduction leading to values below 0.5 under some circumstances. The absorption is also found to deviate from that expected for a "well-behaved" soot anticipated from diesel engine emissions, i.e. from a simple 1/lambda wavelength dependence for absorption. Indeed, enhanced absorption is seen in the region of 300-450 nm in many cases, particularly in the afternoon periods indicating that secondary organic aerosols are contributing to the aerosol absorption. This is likely due

  3. MIR and NIR group spectra of n-alkanes and 1-chloroalkanes.

    PubMed

    Kwaśniewicz, Michał; Czarnecki, Mirosław A

    2015-05-15

    Numerous attempts were undertaken to resolve the absorption originating from different parts of alkanes. The separation of the contributions from the terminal and midchain methylene units was observed only in the spectra of solid alkanes at low temperatures. On the other hand, for liquid alkanes this effect was not reported as yet. In this study, ATR-IR, Raman and NIR spectra of eight n-alkanes and seven 1-chloroalkanes in the liquid phase were measured from 1000 to 12,000cm(-1). The spectra were analyzed by using two-dimensional (2D) correlation approach and chemometrics methods. It was shown that in 2D asynchronous contour plots, constructed from the spectra of n-alkanes and 1-chloroalkanes, the methylene band was resolved into two components. These two components were assigned to the terminal and midchain methylene groups. For the first time, the contributions from these two molecular fragments were resolved in the spectra of liquid n-alkanes and 1-chloroalkanes. MCR-ALS resolved these spectra into two components that were assigned to the ethyl and midchain methylene groups. These components represent the group spectra that can be used for assignment, spectral analysis and prediction of unknown spectra. The spectral prediction based on the group spectra provides very good results for n-alkanes, especially in the first and second overtone regions. Copyright © 2015 Elsevier B.V. All rights reserved.

  4. Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Fransson, Thomas; Norman, Patrick; Coriani, Sonia

    2013-03-28

    Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as themore » state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger {pi}-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to {pi}*-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate {pi}*-peak separations due to spectral compressions, a characteristic which is inherent to

  5. Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.

    PubMed

    Fransson, Thomas; Coriani, Sonia; Christiansen, Ove; Norman, Patrick

    2013-03-28

    Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as the state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger π-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to π∗-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate π∗-peak separations due to spectral compressions, a characteristic which is inherent to this

  6. Line mixing in a N2-broadened CO2 Q branch observed with a tunable diode laser

    NASA Technical Reports Server (NTRS)

    Gentry, Bruce; Strow, L. Larrabee

    1987-01-01

    Line-mixing effects have been observed in the infrared Q branch of the (11/1/0,03/1/0)I-00/0/0 band of CO2 at 2076/cm. A tunable diode laser spectrometer was used to record spectra of CO2 broadened by N2 and O2 at total pressures ranging from 100 to 720 torr. The observed absorption coefficients are up to 65 percent lower than those calculated using an isolated Lorentzian line approximation. A simple energy gap scaling law is used to determine the off-diagonal relaxation matrix elements from the known pressure-broadening coefficients. The spectra calculated using these matrix elements reproduces the observed absorption coefficients to within several percent.

  7. Constraining the Intergalactic and Circumgalactic Media with Lyman-Alpha Absorption

    NASA Astrophysics Data System (ADS)

    Sorini, Daniele; Onorbe, Jose; Hennawi, Joseph F.; Lukic, Zarija

    2018-01-01

    Lyman-alpha (Ly-a) absorption features detected in quasar spectra in the redshift range 0absorption in the IGM with large N-body cosmological simulations. The technique developed is more accurate than previous attempts in the literature, and can be applied to Gpc-scale N-body simulations, allowing an accurate investigation of the Ly-a absorption on unprecedentedly large scales. In the second part of my thesis, I compare predictions of state-of-the-art hydrodynamic cosmological simulations with observations of the mean Ly-a absorption around foreground quasars, damped Ly-a absorbers, and Lyman-break galaxies, at different transverse distances (~20kpc-20Mpc) from background quasars. Far from galaxies >2Mpc, the simulations asymptotically match the observations, because the ΛCDM model successfully describes the ambient IGM. This represents a critical advantage of studying the mean absorption profile. However, significant differences between the simulations, and between simulations and observations are present on scales 20kpc-2Mpc, illustrating the challenges of accurately modeling and resolving galaxy formation physics. It is noteworthy that these differences are observed as far out as ~2Mpc, indicating that the `sphere-of-influence' of galaxies could extend to approximately ~20 times the halo virial radius (~100kpc). Current observations are very precise on these scales and can thus strongly discriminate between different galaxy formation models. I demonstrate that the Ly-a absorption profile is primarily sensitive to the underlying temperature-density relationship of diffuse gas around galaxies, and argue that it

  8. Measurement of Absorption Coefficient of Paraformaldehyde and Metaldehyde with Terahertz Spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, J.; Xia, T.; Chen, Q.; Sun, Q.; Deng, Y.; Wang, C.

    2018-03-01

    The characteristic absorption spectra of paraformaldehyde and metaldehyde in the terahertz frequency region are obtained by terahertz time-domain spectroscopy (THz-TDS). In order to reduce the absorption of terahertz (THz) wave by water vapor in the air and the background noise, the measurement system was filled with dry air and the measurements were conducted at the temperature of 24°C. Meanwhile, the humidity was controlled within 10% RH. The THz frequency domain spectra of samples and their references from 0 to 2.5 THz were analyzed via Fourier transform. The refractive index and absorption coefficients of the two aldehydes were calculated by the model formulas. From 0.1 to 2.5 THz, there appear two weak absorption peaks at 1.20 and 1.66 THz in the absorption spectra of paraformaldehyde. Only one distinct absorption peak emerges at 1.83 THz for metaldehyde. There are significant differences between the terahertz absorption coefficients of paraformaldehyde and metaldehyde, which can be used as "fingerprints" to identify these substances. Furthermore, the relationship between the average absorption coefficients and mass concentrations was investigated and the average absorption coefficient-mass concentration diagrams of paraformaldehyde and metaldehyde were shown. For paraformaldehyde, there is a linear relationship between the average absorption coefficient and the natural logarithm of mass concentration. For metaldehyde, there exists a simpler linear relationship between the average absorption coefficient and the mass concentration. Because of the characteristics of THz absorption of paraformaldehyde and metaldehyde, the THz-TDS can be applied to the qualitative and quantitative detection of the two aldehydes to reduce the unpredictable hazards due to these substances.

  9. Temporal Variations of Telluric Water Vapor Absorption at Apache Point Observatory

    NASA Astrophysics Data System (ADS)

    Li, Dan; Blake, Cullen H.; Nidever, David; Halverson, Samuel P.

    2018-01-01

    Time-variable absorption by water vapor in Earth’s atmosphere presents an important source of systematic error for a wide range of ground-based astronomical measurements, particularly at near-infrared wavelengths. We present results from the first study on the temporal and spatial variability of water vapor absorption at Apache Point Observatory (APO). We analyze ∼400,000 high-resolution, near-infrared (H-band) spectra of hot stars collected as calibration data for the APO Galactic Evolution Experiment (APOGEE) survey. We fit for the optical depths of telluric water vapor absorption features in APOGEE spectra and convert these optical depths to Precipitable Water Vapor (PWV) using contemporaneous data from a GPS-based PWV monitoring station at APO. Based on simultaneous measurements obtained over a 3° field of view, we estimate that our PWV measurement precision is ±0.11 mm. We explore the statistics of PWV variations over a range of timescales from less than an hour to days. We find that the amplitude of PWV variations within an hour is less than 1 mm for most (96.5%) APOGEE field visits. By considering APOGEE observations that are close in time but separated by large distances on the sky, we find that PWV is homogeneous across the sky at a given epoch, with 90% of measurements taken up to 70° apart within 1.5 hr having ΔPWV < 1.0 mm. Our results can be used to help simulate the impact of water vapor absorption on upcoming surveys at continental observing sites like APO, and also to help plan for simultaneous water vapor metrology that may be carried out in support of upcoming photometric and spectroscopic surveys.

  10. IUE observations of the atmospheric eclipsing binary system Zeta Aurigae

    NASA Technical Reports Server (NTRS)

    Champman, R. D.

    1980-01-01

    IUE observations of the eclipsing binary system Zeta Aurigae made prior to and during the eclipse of the relatively small B8 V star by the cool supergiant star (spectral type K2 II) are reported. Spectral lines produced by the absorption of B star radiation in the atmosphere of the K star during eclipse can be used as a probe of the extended K star atmosphere, due to the negligible cool star continuum in the 1200-3200 A region. Spectra taken prior to eclipse are found to be similar to those of the single B8 V star 64 Ori, with the exception of very strong multi-component absorption lines of Si II, Si IV, C IV and the Mg resonance doublet with strong P Cygni profiles, indicating a double shell. Absorption lines including those corresponding to Al II, Al III, Cr II, Mn II, Fe II, Ni II and Ca II are observed to increase in strength and number as the eclipse progresses, with high-ionization-potential lines formed far from the K star, possibly in a shock wave, and low-ionization potential lines, formed in cool plasma, probably a cool wind, nearer to the K star. Finally, an emission-line spectra with lines corresponding to those previously observed in absorption is noted at the time the B-star continuum had disappeared.

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

    NASA Astrophysics Data System (ADS)

    Fesen, Robert A.; Weil, Kathryn E.; Hamilton, Andrew J. S.; Höflich, Peter A.

    2017-10-01

    We present multi-slit, 1D and 2D optical and UV spectra of the remnant of supernova 1885 (SN 1885; S And) taken using the Hubble Space Telescope’s Imaging Spectrograph (HST/STIS). These spectra of this probable subluminous Type Ia remnant, seen in silhouette against the central bulge of the Andromeda galaxy (M31), show strong and broad absorptions from neutral and singly ionized species of calcium, magnesium, and iron but with strikingly different distributions. Calcium H and K absorption indicates spherically distributed Ca-rich ejecta, densest in a lumpy shell expanding at 2000-6000 km s-1. Equally broad but weaker Ca I 4227 Å absorption is seen to extend out to velocities of ˜13,000 km s-1. Magnesium-rich ejecta in the remnant are detected for the first time through Mg I 2852 Å and Mg II 2796, 2803 Å absorptions concentrated in a shell with expansion velocities from ≃ 7000 {km} {{{s}}}-1 to at least 10,000 km s-1. Fe I 3720 Å absorption is detected as two discrete blueshifted and redshifted absorptions suggestive of an Fe I shell with expansion velocities of ±2000-8000 km s-1. Weak Fe II resonance absorptions in the wavelength region 2300-2700 Å are consistent with prior HST UV images showing Fe II-rich ejecta confined to a small number of optically thick plumes. The presence of such iron plumes extending out from the remnant’s core plus layered shells of calcium and magnesium point to a delayed-detonation explosion. The spectra also suggest a roughly spherical explosion, contrary to that expected by a merger or collision of two white dwarfs. We conclude that SN 1885 likely was an off-center, delayed-detonation explosion leading to a subluminous SN Ia similar to SN 1986G. Based on observations with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract No. NAS5-26555.

  12. Simulation of Infrared Spectra of Carbonaceous Grains

    NASA Astrophysics Data System (ADS)

    Dadswell, G.; Duley, W. W.

    1997-02-01

    Random covalent network (RCN) theory is applied to describe the infrared spectroscopic properties of carbonaceous solids with compositions containing a mixture of aromatic, aliphatic, and diamond-like hydrocarbons. Application of this technique to carbonaceous dust is equivalent to the synthesis of solids whose structure and bonding satisfy stoicheometry while minimizing strain energy. The result involves a range of compositions compatible with carbon bonding and the hydrogen concentration incorporated in the network. In general, only a limited range of compositions is available rather than the infinite number of possible compositions expected without the inclusion of these constraints. When compositions have been defined in this way, infrared spectra may be synthesized for comparison with astronomical spectra of interstellar carbonaceous solids. Such spectra contain components corresponding to absorption by CHn groups in which n = 1-3. We find, however, that additional spectral features, not included in our simple chemical model, must be present also in dust. We give plots of such spectra in the 3100-2800 cm-1 (3.2-3.6 μm) region for comparison with infrared spectra of interstellar dust. We have also developed an RCN formalism that incorporates oxygen into the carbon network as OH groups, and we show that this inclusion introduces a strong additional absorption band in the 3300 cm-1 (3.0 μm) region.

  13. Room-Temperature Coherent Optical Phonon in 2D Electronic Spectra of CH 3NH 3PbI 3 Perovskite as a Possible Cooling Bottleneck

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Monahan, Daniele M.; Guo, Liang; Lin, Jia

    2017-06-29

    A hot phonon bottleneck may be responsible for slow hot carrier cooling in methylammonium lead iodide hybrid perovskite, creating the potential for more efficient hot carrier photovoltaics. In room-temperature 2D electronic spectra near the band edge, we observe in this paper amplitude oscillations due to a remarkably long lived 0.9 THz coherent phonon population at room temperature. This phonon (or set of phonons) is assigned to angular distortions of the Pb–I lattice, not coupled to cation rotations. The strong coupling between the electronic transition and the 0.9 THz mode(s), together with relative isolation from other phonon modes, makes it likelymore » to cause a phonon bottleneck. Finally, the pump frequency resolution of the 2D spectra also enables independent observation of photoinduced absorptions and bleaches independently and confirms that features due to band gap renormalization are longer-lived than in transient absorption spectra.« less

  14. Measurement of the Multi-TEV Gamma-Ray Flare Spectra of Markarian 421 and Markarian 501

    NASA Astrophysics Data System (ADS)

    Krennrich, F.; Biller, S. D.; Bond, I. H.; Boyle, P. J.; Bradbury, S. M.; Breslin, A. C.; Buckley, J. H.; Burdett, A. M.; Gordo, J. Bussons; Carter-Lewis, D. A.; Catanese, M.; Cawley, M. F.; Fegan, D. J.; Finley, J. P.; Gaidos, J. A.; Hall, T.; Hillas, A. M.; Lamb, R. C.; Lessard, R. W.; Masterson, C.; McEnery, J. E.; Mohanty, G.; Moriarty, P.; Quinn, J.; Rodgers, A. J.; Rose, H. J.; Samuelson, F. W.; Sembroski, G. H.; Srinivasan, R.; Vassiliev, V. V.; Weekes, T. C.

    1999-01-01

    The energy spectrum of Markarian 421 in flaring states has been measured from 0.3 to 10 TeV using both small and large zenith angle observations with the Whipple Observatory 10 m imaging telescope. The large zenith angle technique is useful for extending spectra to high energies, and the extraction of spectra with this technique is discussed. The resulting spectrum of Markarian 421 is fitted reasonably well by a simple power law: J(E)=E-2.54+/-0.03+/-0.10 photons m-1 s-1 TeV-1, where the first set of errors is statistical and the second set is systematic. This is in contrast to our recently reported spectrum of Markarian 501, which over a similar energy range has substantial curvature. The differences in TeV energy spectra of gamma-ray blazars reflect both the physics of the gamma-ray production mechanism and possibly differential absorption effects at the source or in the intergalactic medium. Since Markarian 421 and Markarian 501 have almost the same redshift (0.031 and 0.033, respectively), the difference in their energy spectra must be intrinsic to the sources and not due to intergalactic absorption, assuming the intergalactic infrared background is uniform.

  15. Millimeter and submillimeter spectra of hot cores and diffuse clouds: comparing IRAM and Herschel spectra with CASSIS simulations.

    NASA Astrophysics Data System (ADS)

    de Luca, Massimo

    The primary goal of the PRISMAS Herschel key program is the spectroscopic study of key molecular lines towards bright Galactic star-forming regions and the diffuse interstellar clouds distributed along the lines of sight. Models of the source emission and absorption spectra have been constructed with CASSIS, based on 1) observational evidence in comparable environments, 2) warm-up chemical models with gas-grain networks, and 3) ground-based spectra of various molecules in the target sources obtained at the IRAM 30m telescope. These models include contributions from the hot core, its parental molecular cloud and the foreground diffuse inter-stellar matter. The considerable complexity of the hot core chemistry, together with the huge amount of information buried in the spectra, often prevents a straightforward interpretation of the data without the help simulations. This is particularly true for the largely unexplored wavelength range of HIFI. In this contribution, we compare HIFI and IRAM observations to our models, in order to either consolidate present day assumptions and knowledge of these environments, or to highlight the model limitations, poorly understood physical and chemical conditions or unexpected abundances. We pay particular attention to the ground state tran-sitions of the most important hydrides, which the PRISMAS program has been designed for, though the HIFI spectra are expected to be rich in other molecules as well. List of Authors De Luca, M., Observatoire de Paris, Ecole Normale Supérieure and CNRS, FRANCE; Bell, T., CalTech, UNITED STATES; Coutens, A., CESR, FRANCE; Godard, B., IAS, FRANCE; Gupta, H., JPL, UNITED STATES; Mook-erjea, B., Tata Institute for Fundamental Research, INDIA; and the PRISMAS consortium, PRISMAS, FRANCE

  16. XMM-Newton observations of the Lockman Hole IV: spectra of the brightest AGN

    NASA Astrophysics Data System (ADS)

    Mateos, S.; Barcons, X.; Carrera, F. J.; Ceballos, M. T.; Hasinger, G.; Lehmann, I.; Fabian, A. C.; Streblyanska, A.

    2005-12-01

    This paper presents the results of a detailed X-ray spectral analysis of a sample of 123 X-ray sources detected with XMM-Newton in the Lockman Hole field. This is the deepest observation carried out with XMM-Newton with more that 600 ks of good EPIC-pn data. We have spectra with good signal to noise (>500 source counts) for all objects down to 0.2-12 keV fluxes of 5×10-15 erg cm-2 s-1 (flux limit of 6×10-16 erg cm-2 s-1 in the 0.5-2 and 2-10 keV bands). At the time of the analysis, we had optical spectroscopic identifications for 60% of the sources, 46 being optical type-1 AGN and 28 optical type-2 AGN. Using a single power law model our sources' average spectral slope hardens at faint 0.5-2 keV fluxes but not at faint 2-10 keV fluxes. We have been able to explain this effect in terms of an increase in X-ray absorption at faint fluxes. We did not find in our data any evidence for the existence of a population of faint intrinsically harder sources. The average spectral slope of our sources is 1.9, with an intrinsic dispersion of 0.28. We detected X-ray absorption (F-test significance ≥95%) in 37% of the sources, 10% in type-1 AGN (rest-frame {NH ˜ 1.6 × 1021{-}1.2 × 1022 cm-2}) and 77% (rest-frame {NH ˜ 1.5 ×1021{-}4× 1023 cm-2}) in type-2 AGN. Using X-ray fluxes corrected for absorption, the fraction of absorbed objects and the absorbing column density distribution did not vary with X-ray flux. Our type-1 and type-2 AGN do not appear to have different continuum shapes, but the distribution of intrinsic (rest-frame) absorbing column densities is different among both classes. A significant fraction of our type-2 AGN (5 out of 28) were found to display no substantial absorption ({NH<1021 cm-2}). We discuss possible interpretations to this in terms of Compton-thick AGN and intrinsic Broad Line Region properties. An emission line compatible with Fe Kα was detected in 8 sources (1 type-1 AGN, 5 type-2 AGN and 2 unidentified) with rest frame equivalent widths

  17. Data Processing Algorithm for Diagnostics of Combustion Using Diode Laser Absorption Spectrometry.

    PubMed

    Mironenko, Vladimir R; Kuritsyn, Yuril A; Liger, Vladimir V; Bolshov, Mikhail A

    2018-02-01

    A new algorithm for the evaluation of the integral line intensity for inferring the correct value for the temperature of a hot zone in the diagnostic of combustion by absorption spectroscopy with diode lasers is proposed. The algorithm is based not on the fitting of the baseline (BL) but on the expansion of the experimental and simulated spectra in a series of orthogonal polynomials, subtracting of the first three components of the expansion from both the experimental and simulated spectra, and fitting the spectra thus modified. The algorithm is tested in the numerical experiment by the simulation of the absorption spectra using a spectroscopic database, the addition of white noise, and the parabolic BL. Such constructed absorption spectra are treated as experimental in further calculations. The theoretical absorption spectra were simulated with the parameters (temperature, total pressure, concentration of water vapor) close to the parameters used for simulation of the experimental data. Then, spectra were expanded in the series of orthogonal polynomials and first components were subtracted from both spectra. The value of the correct integral line intensities and hence the correct temperature evaluation were obtained by fitting of the thus modified experimental and simulated spectra. The dependence of the mean and standard deviation of the evaluation of the integral line intensity on the linewidth and the number of subtracted components (first two or three) were examined. The proposed algorithm provides a correct estimation of temperature with standard deviation better than 60 K (for T = 1000 K) for the line half-width up to 0.6 cm -1 . The proposed algorithm allows for obtaining the parameters of a hot zone without the fitting of usually unknown BL.

  18. Interstellar proteins and the discovery of a new absorption feature at lambda = 2800 A

    NASA Astrophysics Data System (ADS)

    Karim, L. M.; Hoyle, F.; Wickramasinghe, N. C.

    1983-07-01

    In order to check the presence of biogenic materials in interstellar grains, the spectra of three early-type, heavily reddened stars recorded by the IUE were examined. These stars showed comparatively weak absorption at 2200 A, minimizing the effect of graphite grains. A broad absorption feature centered on 2800 A is discovered in HD 14250 and interpreted to be due to the amino acid tryptophan. Comparison of the spectrum with that of the calculated extinction behavior of graphite spheres of radii 0.02 microns suggests that the latter are not responsible for the observed spectrum.

  19. Photoionization-driven Absorption-line Variability in Balmer Absorption Line Quasar LBQS 1206+1052

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sun, Luming; Zhou, Hongyan; Ji, Tuo

    In this paper we present an analysis of absorption-line variability in mini-BAL quasar LBQS 1206+1052. The Sloan Digital Sky Survey spectrum demonstrates that the absorption troughs can be divided into two components of blueshift velocities of ∼700 and ∼1400 km s{sup −1} relative to the quasar rest frame. The former component shows rare Balmer absorption, which is an indicator of high-density absorbing gas; thus, the quasar is worth follow-up spectroscopic observations. Our follow-up optical and near-infrared spectra using MMT, YFOSC, TSpec, and DBSP reveal that the strengths of the absorption lines vary for both components, while the velocities do notmore » change. We reproduce all of the spectral data by assuming that only the ionization state of the absorbing gas is variable and that all other physical properties are invariable. The variation of ionization is consistent with the variation of optical continuum from the V -band light curve. Additionally, we cannot interpret the data by assuming that the variability is due to a movement of the absorbing gas. Therefore, our analysis strongly indicates that the absorption-line variability in LBQS 1206+1052 is photoionization driven. As shown from photoionization simulations, the absorbing gas with blueshift velocity of ∼700 km s{sup −1} has a density in the range of 10{sup 9} to 10{sup 10} cm{sup −3} and a distance of ∼1 pc, and the gas with blueshift velocity of ∼1400 km s{sup −1} has a density of 10{sup 3} cm{sup −3} and a distance of ∼1 kpc.« less

  20. Temporal Variability of Interstellar Na I Absorption toward the Monoceros Loop

    NASA Astrophysics Data System (ADS)

    Dirks, Cody; Meyer, David M.

    2016-03-01

    We report the first evidence of temporal variability in the interstellar Na I absorption toward HD 47240, which lies behind the Monoceros Loop supernova remnant (SNR). Analysis of multi-epoch Kitt Peak coudé feed spectra from this sight line taken over an eight-year period reveals significant variation in both the observed column density and the central velocities of the high-velocity gas components in these spectra. Given the ˜1.3 mas yr-1 proper motion of HD 47240 and an SNR distance of 1.6 kpc, this variation would imply ˜10 au fluctuations within the SNR shell. Similar variations have been previously reported in the Vela SNR, suggesting a connection between the expanding SNR gas and the observed variations. We speculate on the potential nature of the observed variations toward HD 47240 in the context of the expanding remnant gas interacting with the ambient interstellar medium.

  1. The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene.

    PubMed

    Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M

    2015-12-14

    Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C-H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.

  2. The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mackie, Cameron J., E-mail: mackie@strw.leidenuniv.nl; Candian, Alessandra; Tielens, Alexander G. G. M.

    2015-12-14

    Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesianmore » derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C–H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.« less

  3. The Mean Metal-line Absorption Spectrum of Damped Ly α Systems in BOSS

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mas-Ribas, Lluís; Miralda-Escudé, Jordi; Pérez-Ràfols, Ignasi

    We study the mean absorption spectrum of the Damped Ly α (DLA) population at z ∼ 2.6 by stacking normalized, rest-frame-shifted spectra of ∼27,000 DLA systems from the DR12 of the Baryon Oscillation Spectroscopic Survey (BOSS)/SDSS-III. We measure the equivalent widths of 50 individual metal absorption lines in five intervals of DLA hydrogen column density, five intervals of DLA redshift, and overall mean equivalent widths for an additional 13 absorption features from groups of strongly blended lines. The mean equivalent width of low-ionization lines increases with N {sub H} {sub i}, whereas for high-ionization lines the increase is much weaker.more » The mean metal line equivalent widths decrease by a factor ∼1.1–1.5 from z ∼ 2.1 to z ∼ 3.5, with small or no differences between low- and high-ionization species. We develop a theoretical model, inspired by the presence of multiple absorption components observed in high-resolution spectra, to infer mean metal column densities from the equivalent widths of partially saturated metal lines. We apply this model to 14 low-ionization species and to Al iii, S iii, Si iii, C iv, Si iv, N v, and O vi. We use an approximate derivation for separating the equivalent width contributions of several lines to blended absorption features, and infer mean equivalent widths and column densities from lines of the additional species N i, Zn ii, C ii*, Fe iii, and S iv. Several of these mean column densities of metal lines in DLAs are obtained for the first time; their values generally agree with measurements of individual DLAs from high-resolution, high signal-to-noise ratio spectra when they are available.« less

  4. X-ray spectra and atmospheric structures of bursting neutron stars

    NASA Technical Reports Server (NTRS)

    Ebisuzaki, Toshikazu

    1987-01-01

    Atmospheric structures and emitted X-ray spectra of bursting neutron stars are investigated. Theoretical curves are fitted to observational ones on the color temperature vs. luminosity diagram and two relations among mass, radius, and distance of the bursters are obtained. The fit of the theoretical curve to observations is statistically acceptable. Two possible sets of mass, radius, and distance to the X-ray bursts source MXB 1636-536 are derived, taking into account absorption lines at 4.1 keV, theoretical mass-radius relations of neutron star models, and the distance to the Galactic center. If the absorption line is due to Cr XX III, then M = 1.7-2.0 solar masses, R = 11-12 km, and d = 6.3-6.7 kpc, and if it is due to Fe XXV, then M = 1.8-2.1 solar masses, R = 8-10 km, and d = 5.8-6,4 kpc. The distance to the Galactic center is almost the same as that to MXB 1636-536.

  5. How accurately can we measure the water vapour content with astronomical spectra?

    NASA Astrophysics Data System (ADS)

    Kausch, Wolfgang; Noll, Stefan; Smette, Alain; Kimeswenger, Stefan; Kerber, Florian; Jones, Amy M.; Szyszka, Cezary; Unterguggenberger, Stefanie

    2014-05-01

    Light from astronomical objects unavoidably has to pass through the Earth's atmosphere when being observed by ground-based telescopes. Thus, the fingerprint of the atmospheric state at the time of the observation is present in any spectrum taken by astronomical spectrographs due to absorption and emission arising in the atmosphere. The Very Large Telescope (VLT), operated by the European Southern Observatory, is one of the world's largest telescope facilities located at Cerro Paranal in the Chilean Atacama Desert offering a wide selection of various instruments. One of the most versatile instruments is X-Shooter. This medium resolution Echelle spectrograph covers the entire wavelength regime from 0.3 to 2.5 μm and is mounted on one of the 8m-class telescopes of the VLT. Due to its versatility, it is widely used, which leads to a good temporal coverage. We have recently developed the software package molecfit, a tool used to model and correct for atmospheric absorption lines visible in astronomical spectra. It is based on the radiative transfer code LBLRTM, the HITRAN line parameter database, the GDAS atmospheric profiles, and local meteorological data. A by-product is the determination of the amount of precipitable water vapour (PWV) above the observatory, as well as several other molecules, including CO2. In this poster, we investigate the accuracy of this method. We have used a set of X-Shooter spectra of so-called telluric standard stars, which are hot and bright stars showing nearly no intrinsic spectral features in the near infrared regime. Thus, most absorption features present in these spectra are related to the absorption arising in the Earth's atmosphere. For each spectrum, we have determined the PWV with our molecfit code and compared it with direct measurements achieved by the LHATPRO radiometer recently installed at Cerro Paranal. Therefore we have extended the results obtained by Kerber et al. (2012, Proc. SPIE, 8446) on a long time scale. Due to the

  6. High-resolution TNG spectra of T Tauri stars. Near-IR GIANO observations of the young variables XZ Tauri and DR Tauri

    NASA Astrophysics Data System (ADS)

    Antoniucci, S.; Nisini, B.; Biazzo, K.; Giannini, T.; Lorenzetti, D.; Sanna, N.; Harutyunyan, A.; Origlia, L.; Oliva, E.

    2017-10-01

    Aims: We aim to characterise the star-disk interaction region in T Tauri stars that show photometric and spectroscopic variability. Methods: We used the GIANO instrument at the Telescopio Nazionale Galileo to obtain near-infrared high-resolution spectra (R 50 000) of XZ Tau and DR Tau, which are two actively accreting T Tauri stars classified as EXors. Equivalent widths and profiles of the observed features are used to derive information on the properties of the inner disk, the accretion columns, and the winds. Results: Both sources display composite H I line profiles, where contributions from both accreting gas and high-velocity winds can be recognised. These lines are progressively more symmetric and narrower with increasing upper energy which may be interpreted in terms of two components with different decrements or imputed to self-absorption effects. XZ Tau is observed in a relatively high state of activity with respect to literature observations. The variation of the He I 1.08 μm line blue-shifted absorption, in particular, suggests that the inner wind has undergone a dramatic change in its velocity structure, connected with a recent accretion event. DR Tau has a more stable wind as its He I 1.08 μm absorption does not show variations with time in spite of strong variability of the emission component. The IR veiling in the two sources can be interpreted as due to blackbody emission at temperatures of 1600 K and 2300 K for XZ Tau and DR Tau, respectively, with emitting areas 30 times larger than the central star. While for XZ Tau these conditions are consistent with emission from the inner rim of the dusty disk, the fairly high temperature inferred for DR Tau might suggest that its veiling originates from a thick gaseous disk located within the dust sublimation radius. Strong and broad metallic lines, mainly from C I and Fe I, are detected in XZ Tau, similar to those observed in other EXor sources during burst phases. At variance, DR Tau shows weaker and

  7. Surface Plasmon Absorption in MoS2 and Graphene-MoS2 Micro-Gratings and the Impact of a Liquid Crystal Substrate (Postprint)

    DTIC Science & Technology

    2018-04-27

    ABSTRACT (Maximum 200 words) The absorption coefficients of a far-infrared wave are calculated at normal incidence for MoS2 and graphene-MoS2 micro...ribbon gratings placed between a nematic LC and an isotropic dielectric medium. Maxima in the absorption spectra, which are related to the...excitation of the surface plasmons in micro-ribbons of these gratings, are observed. The spectral position of absorption maxima depends on the grating spacing

  8. White light photothermal lens spectrophotometer for the determination of absorption in scattering samples.

    PubMed

    Marcano, Aristides; Alvarado, Salvador; Meng, Junwei; Caballero, Daniel; Moares, Ernesto Marín; Edziah, Raymond

    2014-01-01

    We developed a pump-probe photothermal lens spectrophotometer that uses a broadband arc-lamp and a set of interference filters to provide tunable, nearly monochromatic radiation between 370 and 730 nm as the pump light source. This light is focused onto an absorbing sample, generating a photothermal lens of millimeter dimensions. A highly collimated monochromatic probe light from a low-power He-Ne laser interrogates the generated lens, yielding a photothermal signal proportional to the absorption of light. We measure the absorption spectra of scattering dye solutions using the device. We show that the spectra are not affected by the presence of scattering, confirming that the method only measures the absorption of light that results in generation of heat. By comparing the photothermal spectra with the usual absorption spectra determined using commercial transmission spectrophotometers, we estimate the quantum yield of scattering of the sample. We discuss applications of the device for spectroscopic characterization of samples such as blood and gold nanoparticles that exhibit a complex behavior upon interaction with light.

  9. High-resolution absorption measurements of NH3 at high temperatures: 2100-5500 cm-1

    NASA Astrophysics Data System (ADS)

    Barton, Emma J.; Yurchenko, Sergei N.; Tennyson, Jonathan; Clausen, Sønnik; Fateev, Alexander

    2017-03-01

    High-resolution absorption spectra of NH3 in the region 2100-5500 cm-1 at 1027 °C and approximately atmospheric pressure (1045±3 mbar) are measured. An NH3 concentration of 10% in volume fraction is used in the measurements. Spectra are recorded in a high-temperature gas-flow cell using a Fourier Transform Infrared (FTIR) spectrometer at a nominal resolution of 0.09 cm-1. The spectra are analysed by comparison to a variational line list, BYTe, and experimental energy levels determined using the MARVEL procedure. 2308 lines have been assigned to 45 different bands, of which 1755 and 15 have been assigned or observed for the first time in this work.

  10. [The change in optical spectra from solid and liquid solution of copper phthalocyanines derivatives].

    PubMed

    Zheng, Xiao-pan; He, Zhi-qun; Zhang, Chun-xiu; Xu, Zheng; Wang, Yong-sheng

    2006-06-01

    In the present work, the change in electronic absorption spectra from three copper phthalocyanines (CuPc, tb-CuPc, oo-CuPc) in different environments was investigated. The mechanism of red shift Q-band absorption from the three species in an organic solvent before and after protonation was discussed. This was used to compare with those dispersed in solid films. The relation between the molecular interactions and the spectra change was studied. In a combination of POM, DSC and XRD techniques, the structure and morphology of the thin films were characterised. It was found that the molecules in the doped matrices of PC were associated or aggregated. This association and hence the corresponding change in absorption spectra cannot be altered by the modification of dopant concentration.

  11. UV-Visible Spectra of PAHs and Derivatives Seeded in Supersonic Jet. Astrophysical Implications

    NASA Astrophysics Data System (ADS)

    Salma, Bejaoui; Salama, Farid

    2018-06-01

    Laboratory absorption spectra of Polycyclic Aromatic Hydrocarbons (PAHs) and PAH derivatives measured under astrophysical relevant conditions are crucial to test the PAHs-DIBs hypothesis as well as the PAH model for the IR emission bands. Our dedicated experimental setup on the COsmic SImulation Chamber (COSmIC) provides an excellent platform to study neutral and ionized PAHs under the low temperature and pressure conditions that are representative of interstellar environments [1]. In this work, we study the effect of the substitution of CH bond(s) by a nitrogen atom(s) on the electronic spectra of phenanthrene. The electronic transitions associated with the lower excited states of neutral phenanthrene (C14H10) and phenanthridine (C13H9N) are measured in gas phase in the 315-345 nm region. Molecules are seeded in a supersonic expansion of argon gas and the absorption spectra are measured using the Cavity Ring Down Spectroscopy (CRDS) technique. Additional measurements of the absorption spectra of phenanthrene, phenantridine and 1,10-phenanthroline (C12H8N2) isolated in 10 K argon matrices are also performed. The comparison between the CRDS spectra with the absorption of the matrix-isolated molecules highlight the matrix-induced perturbations in band position, profiles and broadening and illustrates the need of gas phase measurements for more accurate comparisons with astronomical spectra.[1] Salama, F., Galazutdinov, G., Krelowski, et al. ApJ 728, 154[FS1] (2011).[2] A. Tielens, ApJ 526 Pt 1265–273 (2008),Acknowledgements: This research is supported by the APRA Program of NASA SMD

  12. Nonlinear optical and electroabsorption spectra of polydiacetylene crystals and films

    NASA Astrophysics Data System (ADS)

    Mukhopadhyay, D.; Soos, Z. G.

    1996-01-01

    Vibronic structure of nonlinear optical (NLO) coefficients is developed within the Condon approximation, displaced harmonic oscillators, and crude adiabatic states. The displacements of backbone modes of conjugated polymers are taken from vibrational data on the ground and 1B excited state. NLO resonances are modeled by three excitations and transition moments taken from Pariser-Parr-Pople (PPP) theory and optimized to polydiacetylene (PDA) spectra in crystals and films, with blue-shifted 1B exciton. The joint analysis of third-harmonic-generation, two-photon absorption, and nondegenerate four-wave-mixing spectra of PDA crystals and films shows weak two-photon absorption to 2A below 1B, leading to overlapping resonances in the THG spectrum, strong two-photon absorption to an nA state some 35% above 1B, and weak Raman resonances in nondegenerate FWM spectra. The full π-π* spectrum contributes to Stark shifts and field-induced transitions, as shown by PPP results for PDA oligomers. The Stark shift dominates high-resolution electroabsorption (EA) spectra of PDA crystals below 10 K. The close correspondence between EA and the first-derivative I'(ω) of the linear absorption above the 1B exciton in PDA crystals provides an experimental separation of vibrational and electronic contributions that limits any even-parity state in this 0.5 eV interval. An oscillator-strength sum rule is applied to the convergence of PDA oligomers with increasing length, N, and the crystal oscillator strengths are obtained without adjustable parameters. The sum rule for the 1B exciton implies large transition moments to higher-energy Ag states, whose locations in recent models are contrasted to PPP results. Joint analysis of NLO and EA spectra clarifies when a few electronic excitations are sufficient, distinguishes between vibrational and electronic contributions, and supports similar π-electron interactions in conjugated molecules and polymers.

  13. Relativistic Effects on Reflection X-ray Spectra of AGN

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lee, Khee-Gan; /University Coll. London; Fuerst, Steven V.

    2007-01-05

    We have calculated the reflection component of the X-ray spectra of active galactic nuclei (AGN) and shown that they can be significantly modified by the relativistic motion of the accretion flow and various gravitational effects of the central black hole. The absorption edges in the reflection spectra suffer severe energy shifts and smearing. The degree of distortion depends on the system parameters, and the dependence is stronger for some parameters such as the inner radius of the accretion disk and the disk viewing inclination angles. The relativistic effects are significant and are observable. Improper treatment of the reflection component ofmore » the X-ray continuum in spectral fittings will give rise to spurious line-like features, which will mimic the fluorescent emission lines and mask the relativistic signatures of the lines.« less

  14. Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra

    NASA Astrophysics Data System (ADS)

    Shimada, Toru; Hasegawa, Takeshi

    2017-10-01

    The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pKa‧. The determination of pKa‧ is performed for various ionic strengths, which reveals the thermodynamic acid constant (pKa = 7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of - 1 and the blue form that of - 2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed.

  15. Collision-induced absorption with exchange effects and anisotropic interactions: theory and application to H2 - H2.

    PubMed

    Karman, Tijs; van der Avoird, Ad; Groenenboom, Gerrit C

    2015-02-28

    We discuss three quantum mechanical formalisms for calculating collision-induced absorption spectra. First, we revisit the established theory of collision-induced absorption, assuming distinguishable molecules which interact isotropically. Then, the theory is rederived incorporating exchange effects between indistinguishable molecules. It is shown that the spectrum can no longer be written as an incoherent sum of the contributions of the different spherical components of the dipole moment. Finally, we derive an efficient method to include the effects of anisotropic interactions in the computation of the absorption spectrum. This method calculates the dipole coupling on-the-fly, which allows for the uncoupled treatment of the initial and final states without the explicit reconstruction of the many-component wave functions. The three formalisms are applied to the collision-induced rotation-translation spectra of hydrogen molecules in the far-infrared. Good agreement with experimental data is obtained. Significant effects of anisotropic interactions are observed in the far wing.

  16. Uranus Cloud Layers As Constrained By HST STIS Spectra

    NASA Astrophysics Data System (ADS)

    Fry, Patrick M.; Sromovsky, L. A.

    2007-10-01

    Space Telescope Imaging Spectrograph (STIS) observations of Uranus were obtained in 2002. We analyzed observations taken with the slit parallel to Uranus' spin axis and positioned on the central meridian, combining 430L and 750L grating observations to obtain a rectified spectrum spanning the wavelength range of 290 nm to 1050 nm. At the time of these observations the subearth planetocentric latitude was -20.5 degrees, making latitudes of 43 S and 7.6 N latitudes of approximately equal view angle. Comparing wavelengths that probe different depths of the Uranian atmosphere, controlled mainly by Rayleigh and Raman scattering at short wavelengths, and by Methane absorption at longer wavelengths, we are able to estimate the pressure levels at which cloud bands reside in the Uranus atmosphere and identify asymmetries in cloud and haze properties. At 399 nm we find that the southern hemisphere is darker than the northern hemispheres at comparable view angles, providing evidence of stratospheric haze absorption. At 467 nm there is nearly perfect symmetry about the center of the disk, with Rayleigh scattering obscuring views of deeper cloud bands. At 590 nm, which is more deeply penetrating, there appears a strong asymmetry in which the southern hemisphere is brighter than corresponding view angles in the northern hemisphere. Wavelengths of 725 nm and 789 nm imply that the bright band near seen at 45 S at 789 nm but not seen at 725 nm lies between about 1.7 bars and 3-4 bars. Quantitative radiation transfer models of these spectra are currently stymied by calibration issues identified by comparison of central disk spectra with central disk I/F values obtained from WFPC2 bandpass filter images. This research was supported by the Outer Planets Research Program.

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

  18. VUV absorption spectroscopy of bacterial spores and DNA components

    NASA Astrophysics Data System (ADS)

    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.

  19. Narrow absorption lines complex I: one form of broad absorption line

    NASA Astrophysics Data System (ADS)

    Lu, Wei-Jian; Lin, Ying-Ru

    2018-03-01

    We discover that some of the broad absorption lines (BALs) are actually a complex of narrow absorption lines (NALs). As a pilot study of this type of BAL, we show this discovery through a typical example in this paper. Utilizing the two-epoch observations of J002710.06-094435.3 (hereafter J0027-0944) from the Sloan Digital Sky Survey (SDSS), we find that each of the C IV and Si IV BAL troughs contains at least four NAL doublets. By resolving the Si IV BAL into multiple NALs, we present the following main results and conclusions. First, all these NALs show coordinated variations between the two-epoch SDSS observations, suggesting that they all originate in the quasar outflow, and that their variations are due to global changes in the ionization condition of the absorbing gas. Secondly, a BAL consisting of a number of NAL components indicates that this type of BAL is basically the same as the intrinsic NAL, which tends to support the inclination model rather than the evolution model. Thirdly, although both the C IV and Si IV BALs originate from the same clumpy substructures of the outflow, they show different profile shapes: multiple absorption troughs for the Si IV BAL in a wider velocity range, while P-Cygni for the C IV BAL in a narrower velocity range. This can be interpreted by the substantial differences in fine structure and oscillator strength between the Si IVλλ1393, 1402 and C IVλλ1548, 1551 doublets. Based on the above conclusions, we consider that the decomposition of a BAL into NALs can serve as a way to resolve the clumpy structure for outflows, and it can be used to learn more about characteristics of the clumpy structure and to test the outflow model, when utilizing high-resolution spectra and photoionization model.

  20. Reflectance spectra of subarctic lichens

    NASA Technical Reports Server (NTRS)

    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.