Finite temperature effects on the X-ray absorption spectra of energy related materials

Science.gov (United States)

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.

Absorption-Edge-Modulated Transmission Spectra for Water Contaminant Monitoring

Science.gov (United States)

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...contaminants, within a volume of sampled solution, requires sufficient sensitivity. The present study examines the sensitivity of absorption- edge

Investigation of IR absorption spectra of oral cavity bacteria

Science.gov (United States)

Belikov, Andrei V.; Altshuler, Gregory B.; Moroz, Boris T.; Pavlovskaya, Irina V.

1996-12-01

The results of comparative investigation for IR and visual absorption spectra of oral cavity bacteria are represented by this paper. There are also shown the main differences in absorption spectra of such pure bacteria cultures as : E- coli, Candida, Staph, Epidermidis, and absorption spectra of bacteria colonies cultured in tooth root canals suspected to harbour several endodontical problems. The results of experimental research targeted to investigate an effect of such combined YAG:Nd and YAG:Cr; Tm; Ho laser parameters like: wavelength, energy density, average power and etc., to oral cavity bacteria deactivation are given finally.

Molecular absorption spectra of beryllium, cerium, lanthanum, iron, and platinum salts

International Nuclear Information System (INIS)

Daidoji, Hidehiro

1980-01-01

The absorption spectra of some salts of beryllium, cerium, lanthanum, iron and platinum in air-acetylene flame were measured in the wavelength range from 200 to 400 nm. A Hitachi 207 type atomic absorption spectrophotometer was used. A deuterium lamp, a home-made continuous radiation lamp and some hollow cathode lamps were used as light sources. The new molecular absorption spectra of cerium, lanthanum and platinum and the absorption spectra due to Be(OH) 2 , LaO, PtH, FeO and FeCl in 200-400 nm region were obtained. Emission spectra of CeO, LaO and FeOH were also obtained. These molecular absorption bands were estimated as absorption errors of maximum 15 times to the sensitivity of each elements in atomic absorption spectrometry. In addition, spectral line interferences of iron were observed in atomic absorption spectrometry of Zn, Cd, Ni, Cu and Cr. (author)

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

Science.gov (United States)

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.

Soft x-ray absorption spectra of ilmenite family.

Science.gov (United States)

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.

Theoretical UV absorption spectra of hydrodynamically escaping O2/CO2-rich exoplanetary atmospheres

International Nuclear Information System (INIS)

Gronoff, G.; Mertens, C. J.; Norman, R. B.; Maggiolo, R.; Wedlund, C. Simon; Bell, J.; Bernard, D.; Parkinson, C. J.; Vidal-Madjar, A.

2014-01-01

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

Absorption spectra and Faraday effect in Cs2NaNdCl6 and Cs2NaPrCl6 crystals

International Nuclear Information System (INIS)

Ehdel'man, I.S.; Galanov, E.K.; Kokov, I.T.; Malakhovskij, A.V.; Anistratov, A.T.

1985-01-01

The paper is devoted to studying absorption spectra and the Faraday effect in Cs 2 NaNdCl 6 and Cs 2 NaPrCl 6 crystals. The absorption spectra and Faraday effect were measured at room temperature in the range of 9000-30000 cmsup(-1) (0.33-1.2 μm) in 0-10 kOe magnetic fields. The absorption spectra produced contain several groups of intense absorption bands resulted from intraconfiguration electron transitions in rare-earth cations. The Faraday spectra in the whole range studied for both crystals have the form of smoothly dipping curves when increasing wavelength. The form of these curves testifies to prevailing contribution of strong electron transitions lying in a nearer UV region to the Faraday effect

Gigahertz-peaked Spectra Pulsars and Thermal Absorption Model

Energy Technology Data Exchange (ETDEWEB)

Kijak, J.; Basu, R.; Lewandowski, W.; Rożko, K. [Janusz Gil Institute of Astronomy, University of Zielona Góra, ul. Z. Szafrana 2, PL-65-516 Zielona Góra (Poland); Dembska, M., E-mail: jkijak@astro.ia.uz.zgora.pl [DLR Institute of Space Systems, Robert-Hooke-Str. 7 D-28359 Bremen (Germany)

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 physical 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.

Vacuum ultraviolet (VUV) absorption spectra of chromatin and its components

International Nuclear Information System (INIS)

Dodonova, N.Y.; Kiseleva, M.N.; Petrov, M.Y.; Tsyganenko, N.M.; Bubyakina, V.V.; Chikhirzhina, G.I.

1984-01-01

The electron absorption spectra of thin films of chromatin and chromatin components in the ultraviolet region (140-280 nm) were investigated. The absorption coefficients μ(lambda) of chromatin, nucleosomes with and without histone H1, total histones (TH), and DNA were compared. The spectra of nucleosomes differ from the sum-spectrum of DNA plus TH. The chromatin and nucleosome spectra are not similar in the spectral region of 190-160 nm. The lack of additivity of absorption coefficients at different wavelengths may be explained by different conformational changes of DNA, TH in nucleosomes and chromatin during the process of drying aqueous solutions for the preparation of thin films. The μ(lambda) values are useful for an estimate of the DNA and TH absorption in chromatin and nucleosomes in discussing UV and VUV irradiation damages. (Auth.)

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-06-20

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

COLORED DISSOLVED ORGANIC MATTER (CDOM) CHARACTERIZATION BY ABSORPTION AND FLUORESCENCE SPECTRA

OpenAIRE

Goncalves Araujo, Rafael; Ramirez-Perez, Marta; Kraberg, Alexandra; Piera, Jaume; Bracher, Astrid

2014-01-01

Colored dissolved organic matter (CDOM) absorption and fluorescence spectra were analyzed from samples collected in the Lena River Delta region (Siberia, Russia; summer-2013) and in the Alfacs Bay (Ebro River Delta, Spain; summer-2013/winter-2014) in order to use optical measurements to infer loading and origin of CDOM. Absorbance spectra and Excitation-Emission matrices (EEMs) were obtained with a HORIBA Aqualog® spectrofluorometer. CDOM absorption at 443nm (a443) and terrestrial absorption ...

Continuous registration of optical absorption spectra of periodically produced solvated electrons

International Nuclear Information System (INIS)

Krebs, P.

1975-01-01

Absorption spectra of unstable intermediates, such as solvated electrons, were usually taken point by point, recording the time-dependent light absorption after their production by a flash. The experimental arrangement for continuous recording of the spectra consists of a conventional one beam spectral photometer with a stabilized white light source, a monochromator, and a light detector. By periodic production of light absorbing intermediates such as solvated electrons, e.g., by ac uv light, a small ac signal is modulated on the light detector output which after amplification can be continuously recorded as a function of wavelength. This method allows the detection of absorption spectra when disturbances from the outside provide a signal-to-noise ratio smaller than 1

Photoacoustic absorption spectra of atmospheric gases near 7603 cm-1

International Nuclear Information System (INIS)

Lawton, S.A.; Bragg, S.L.

1984-01-01

Absorption spectra of carbon monoxide, water vapor, memane, and ammonia are presented as part of an effort to determine absolute absorption cross sections for some atmospheric gases at the iodine laser wavelength

Absorption Spectra of Gold Nanoparticle Suspensions

Science.gov (United States)

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.

The Effect of Phonon Relaxation Process on Absorption Spectra ...

African Journals Online (AJOL)

In this work we study the effect of phonon relaxation process on the absorption spectra using the Green's function technique. The Green's function technique which is widely used in many particle problems is used to solve the Kubo formula which describes the optical absorption process. Finally the configurational diagram is ...

The high-frequency ESR spectra of the syntetic diamond and nanodiamonds type Ib at low temperature

International Nuclear Information System (INIS)

Khatsko, E.; Kobets, M.; Dergachev, K.; Kulbickas, A.; Rasteniene, L.; Vaisnoras, R.

2013-01-01

The ESR absorption spectra of nonirradiated and irradiated (by electrons with an energy of 2 MeV) bulk diamond and nanodiamond powder of type Ib have been studied at a wide range of frequencies (70-20 GHz) and temperature (4.2-0 K) by ESR method. It is shown, that in the ESR spectrum of bulk diamond absorption lines of ion nickel catalyst Ni +a nd a paramagnetic single center of the nitrogen N 0 is observed. Absorption lines of the paramagnetic centers with dangling bonds on the nanodiamond surface (surface defects) in the ESR spectra are obtained.

Resonant photoionization absorption spectra of spherical quantum dots

CERN Document Server

Bondarenko, V

2003-01-01

We study theoretically the mid-infrared photon absorption spectra due to bound-free transitions of electrons in individual spherical quantum dots. It is established that change of the dot size in one or two atomic layers or/and number of electrons by one or two can change the peak value of the absorption spectra in orders of magnitude and energy of absorbed photons by tens of millielectronvolts. The reason for this is the formation of specific free states, called resonance states. Numerical calculations are performed for quantum dots (QDs) with radius varying up to 200 A, and one to eight electrons occupying the two lowest bound states. It is supposed that realistic QD systems with resonance states would be of much advantage to design novel infrared QD photo-detectors.

Theory of X-ray absorption and emission spectra

International Nuclear Information System (INIS)

Mukoyama, Takeshi

2004-01-01

Theoretical studies on X-ray absorption and emission spectroscopy are discussed. Simple expressions for X-ray emission rate and X-ray absorption cross section are presented in the dipole approximation. Various atomic models to obtain realistic wave functions and theoretical calculations for X-ray absorption cross sections and X-ray emission rates are described. In the case of molecules and solids, molecular orbital methods for electronic structures and molecular wave functions are discussed. The emphasis is on the procedures to obtain the excited-state and continuum wave functions for molecules and to calculate the multi-center dipole matrix elements. The examples of the calculated X-ray absorption and emission spectra are shown and compared with the experimental results

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

Energy Technology Data Exchange (ETDEWEB)

Sargent, B. A. [Center for Imaging Science and Laboratory for Multiwavelength Astrophysics, Rochester Institute of Technology, 54 Lomb Memorial Drive, Rochester, NY 14623 (United States); Forrest, W.; Watson, Dan M.; Kim, K. H.; Richter, I.; Tayrien, C. [Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); D' Alessio, P.; Calvet, N. [Department of Astronomy, The University of Michigan, 500 Church Street, 830 Dennison Building, Ann Arbor, MI 48109 (United States); Furlan, E. [National Optical Astronomy Observatory, 950 North Cherry Avenue, Tucson, AZ 85719 (United States); Green, J. [Department of Astronomy, University of Texas, 1 University Station, Austin, TX 78712 (United States); Pontoppidan, K., E-mail: baspci@rit.edu [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States)

2014-09-10

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 seen in the spectrum of the FU Orionis star V1057 Cyg. The other 6 of the 13 stars have spectra showing a strong absorption band, peaking in strength at 5.6-5.7 μm, which for some is consistent with gaseous formaldehyde (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.

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

Science.gov (United States)

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

2018-03-01

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.

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

Science.gov (United States)

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.

FTIR measurements of mid-IR absorption spectra of gaseous fatty acid methyl esters at T=25–500 °C

International Nuclear Information System (INIS)

Campbell, M.F.; Freeman, K.G.; Davidson, D.F.; Hanson, R.K.

2014-01-01

Gas-phase mid-infrared (IR) absorption spectra (2500–3400 cm −1 ) for eleven fatty acid methyl esters (FAMEs) have been quantitatively measured at temperatures between 25 and 500 °C using an FTIR spectrometer with a resolution of 1 cm −1 . Using these spectra, the absorption cross section at 3.39 μm, corresponding to the monochromatic output of a helium–neon laser, is reported for each of these fuels as a function of temperature. The data indicate that the 3.39 μm cross section values of saturated FAMEs vary linearly with the logarithm of the number of C-H bonds in the molecule. - Highlights: • Infrared spectra of 11 fatty acid methyl esters (C 3 –C 11 ) have been measured. • A linear relationship for predicting 3.39 μm cross section values is proposed. • A molecule’s integrated area is linearly related to its number of C-H bonds. • Mono-unsaturation decreases cross section values

Invisible structures in the X-ray absorption spectra of actinides

NARCIS (Netherlands)

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

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

Infrared absorption spectra of gaseous HD. II. Collision-induced fundamental band of HD in HD--Ne and HD--Ar mixtures at room temperature

International Nuclear Information System (INIS)

Prasad, R.D.G.; Reddy, S.P.

1976-01-01

The collision-induced infrared absorption spectra of the fundamental band of HD in binary mixtures of HD with Ne and Ar at room temperature have been studied with an absorption path length of 105.2 cm for different base densities of HD in the range 8--20 amagat and a number of total gas densities up to 175 amagat. The observed features of the profiles of the enhancement of absorption in these mixtures resemble closely those of the corresponding profiles of the fundamental band of H 2 in binary mixtures with Ne and Ar. The binary absorption coefficients of the band obtained from the measured integrated intensities are (1.84 +- 0.06) x 10 -35 and (4.41 +- 0.06) x 10 -35 cm 6 s -1 for HD--Ne and HD--Ar, respectively. The characteristic half-width parameters, delta/subd/ and delta/subc/ of the overlap transitions and delta/subq/ (and delta/subq//sub prime/) of the quadrupolar transitions, are obtained from an analysis of the profiles of the enhancement of absorption in both these mixtures. The quantity delta/subc/ which is the half-width of the intercollisional interference dip of the Q branch increases with the density of the perturbing gas Ne or Ar, and for HD--Ne it varies in a manner similar to that for HD--He as described in Paper I of this series

Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters using Density Functional Theory

Science.gov (United States)

2017-05-05

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--17-9724 Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters...TELEPHONE NUMBER (include area code) b. ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Equilibrium Structures and Absorption...and electronic excited-state absorption spectra for eqilibrium structures of SixOy molecular clusters using density function theory (DFT) and time

Optical absorption spectra of linear and cyclic thiophenes--selection rules manifestation

International Nuclear Information System (INIS)

Bednarz, Mariusz; Reineker, Peter; Mena-Osteritz, Elena; Baeuerle, Peter

2004-01-01

We theoretically study the size-dependent relation between absorption spectra of thiophene-based oligomers and the corresponding cyclothiophenes. In our approach based on a Frenkel exciton Hamiltonian, we demonstrate that the geometry and selection rules determine the observed relations between the spectra

Spectroscopic study of low-temperature hydrogen absorption in palladium

Energy Technology Data Exchange (ETDEWEB)

Ienaga, K., E-mail: ienaga@issp.u-tokyo.ac.jp; Takata, H.; Onishi, Y.; Inagaki, Y.; Kawae, T. [Department of Applied Quantum Physics, Faculty of Engineering, Kyushu University, Motooka, Nishi-Ku, Fukuoka 819-0395 (Japan); Tsujii, H. [Department of Physics, Faculty of Education, Kanazawa University, Kakuma-machi, Kanazawa 920-1192 (Japan); Kimura, T. [Department of Physics, Kyushu University, Hakozaki, Higashi-Ku, Fukuoka 812-8581 (Japan)

2015-01-12

We report real-time detection of hydrogen (H) absorption in metallic palladium (Pd) nano-contacts immersed in liquid H{sub 2} using inelastic electron spectroscopy (IES). After introduction of liquid H{sub 2}, the spectra exhibit the time evolution from the pure Pd to the Pd hydride, indicating that H atoms are absorbed in Pd nano-contacts even at the temperature where the thermal process is not expected. The IES time and bias voltage dependences show that H absorption develops by applying bias voltage 30 ∼ 50 mV, which can be explained by quantum tunneling. The results represent that IES is a powerful method to study the kinetics of high density H on solid surface.

Anomaly observed in Moessbauer spectra near the neel temperature of FeBr sub 2

CERN Document Server

Naili Di

2003-01-01

In several decades, iron(II) bromide (FeBr sub 2) has been investigated as a typical Ising-type antiferromagnet by several kinds of experimental techniques. By the Moessbauer measurements, it was normally observed that only the magnetic spectrum appeared just below Neel temperature in FeBr sub 2. However, we found the anomalous spectra, in which paramagnetic component coexisted with magnetic one near Neel temperature. For two kinds of single crystal FeBr sub 2 samples, IM and IIM, we determined the Moessbauer parameters of the observed spectra by the computer analyses: the relative absorption intensity I sub p of the paramagnetic component to the total absorption area of the best fitting spectrum and the value of the hyperfine field H sub h sub f of the magnetic component and values of the quadrupole splitting 1/2 centre dot e sup 2 qQ of the magnetic and the paramagnetic components. The temperature variation of H sub h sub f is unique and the same as that observed for the sample in which the anomaly was not ...

Urbach tails in the absorption spectra of semiconducting molybdenum-borate glasses

International Nuclear Information System (INIS)

Jamel Basha Adlan, M.; Wan Yusri Wan Yusuff; Tan, C.W.; Yam, F.K.

1991-01-01

The absorption curve of many amorphous compound semiconductors may be divided into three regions: (1) the high absorption region (α(w)≥10 4 cm -1 ), (2) an exponential region (1cm -1 ≤(w)≤10 4 cm -1 ) which obeys Urbach's rule and (3) a weak absorption tail (α(w)≤1cm -1 ). In this paper we will present the absorption edge of binary Molybdenum-Borate glasses at the exponential region of the spectra

Study of absorption spectra for alkali and alkaline earth metal salts in flameless atomic absorption spectrometry using a carbon tube atomizer

International Nuclear Information System (INIS)

Yasuda, Seiji; Kakiyama, Hitoo

1975-01-01

Absorption spectra of various salts such as alkali metal salts, alkaline earth dichlorides, and ammonium halides were investigated and absorptions of some molecular species produced in the carbon tube were identified. The aqueous solution (20 μl) containing 1.0 mg/ml of each salt was placed in the carbon tube atomizer and heated in a similar manner to usual flameless atomic absorption method. D 2 -lamp was used as a continuous light source and argon gas was employed as an inert sheath gas. The spectra were obtained over the range of wavelength 200 to 350 nm. When alkali halides were feeded, the absorption spectra agreed with those of alkali halide vapors. Therefore, in such cases vapors of the alkali halides were probably produced by the sublimation or vaporization in the atomizer. The spectra of alkali perchlorates were considered to be those of alkali chlorides produced by the pyrolysis of the perchlorates in the atomizer. The absorptions of alkaline earth chlorides below 250 nm were probably due to their gaseous states. Sulfur dioxide was found to be produced by the pyrolysis of alkali sulfates, bisulfates and sulfites in the atomizer, Alkali phosphates and pyrophosphates gave almost identical spectra below 300 nm. Gamma band spectrum of nitrogen monoxide was observed from 200 to 240 nm during ashing at bout 330 0 C for alkali nitrates and nitrites. Ammonia vapor was produced from ammonium halides during drying at about 170 0 C. Although the absorptions of alkali carbonates and hydroxides were almost undetectable, the same spectra as those of alkali halides were observed by the addition of ammonium halides to the solutions of alkali compounds. This shows that alkali halides are produced in the atomizer by the addition of halide ions. (auth.)

Photoluminescence and optical absorption spectra of {gamma}{sub 1}-(Ga{sub x}In{sub 1-x}){sub 2}Se{sub 3} mixed crystals

Energy Technology Data Exchange (ETDEWEB)

Kranjcec, M. [Department of Geotechnics, University of Zagreb, 7 Hallerova Aleja, Varazdin, 42000 (Croatia); Ruder Boskovic Institute, 54 Bijenicka Cesta, Zagreb, 10000 (Croatia); Studenyak, I.P. [Uzhhorod National University, 46 Pidhirna Str., Uzhhorod, 88000 (Ukraine); Azhniuk, Yu. M. [Institute of Electron Physics, Ukr. Nat. Acad. Sci., 21 Universytetska Str., Uzhhorod, 88000 (Ukraine)

2005-08-01

Temperature and compositional studies of photoluminescence and optical absorption edge spectra of {gamma}{sub 1}-(Ga{sub x}In{sub 1-x}){sub 2}Se{sub 3} mixed crystals with x=0.1-0.4 are performed. Exciton and impurity-related photoluminescence bands are revealed at low temperatures and Urbach shape of the absorption edge is observed in the temperature range 77-300 K. Temperature and compositional dependences of the photoluminescence band spectral positions and halfwidths as well as optical pseudogap and absorption edge energy width are investigated. Mechanisms of radiative recombination and optical absorption as well as crystal lattice disordering processes in {gamma}{sub 1}-(Ga{sub x}In{sub 1-x}){sub 2}Se{sub 3} solid solutions are studied. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Temperature and isotope effects on the shape of the optical absorption spectrum of solvated electrons in water

International Nuclear Information System (INIS)

Jou, F.Y.; Freeman, G.R.

1979-01-01

The optical absorption spectra of solvated electrons in H 2 O and D 2 O have been measured at 274, 298, 340, and 380 K. All the spectra were fitted very well with the Gaussian and Lorentzian shape functions at the low- and high-energy sides of the absorption maximum, respectively, excluding the high-energy tail. The spectrum does not shift uniformly with temperature. The temperature coefficient of absorption decreases rapidly with increasing energy on the low-energy side of the absorption maximum, while it changes only slightly on the high-energy side. When the temperature increases the Lorentzian width remains constant, the Gaussian width varies proportionally to T/sup 1/2/, and the spectrum becomes more symmetrical. On going from H 2 O to D 2 O we found that the spectrum at a given A/A/sub max/ shows a shift of +0.05 eV in the low-energy wing. The shift decreases with increasing energy, reaching 0.03 eV at the absorption maximum. On the high-energy side of the band the shift becomes negative at hν > 2.2 eV. The shift on the low-energy side seems to be related to the difference of the zero-point energies of the inter- and intramolecular vibrations. The wavelength dependence of the temperature and isotope effects is consistent with the model that different types of excitation occur on the low- and high-energy sides of the absorption band. The temperature and isotopic dependence of the low-energy side are consistent with its width being due to phonon interactions

Photoluminescence and absorption spectra of various common TL phosphors - interpretation of TL mechanisms

International Nuclear Information System (INIS)

Nagpal, J.S.

1980-01-01

Photoluminescence and absorption spectra of TL phosphors TLD-100, CaF 2 :Dy, CaSO 4 :Dy(0.05%wt), CaSO 4 :Tm(0.05%wt) and Mg 2 SiO 4 :Tb have been measured. The absorption spectra are typical of RE 2+ in rare earth doped irradiated phosphors. On heating RE 2+ yields RE 3+ and emission from the excited states of RE 3+ is observed. (author)

Experimental determination of line strengths for selected carbon monoxide and carbon dioxide absorption lines at temperatures between 295 and 1250 K

International Nuclear Information System (INIS)

Medvecz, P.J.; Nichols, K.M.

1994-01-01

Fourier transform infrared absorption spectroscopy has been used for the determination of the line strengths of 41 CO and CO 2 absorption lines at temperatures between 295 and 1250 K. The CO vibrational-rotational lines were from the P branch of the fundamental absorption band (2150--1950 cm -1 ) while the CO 2 vibrational-rotational lines were from the far wing of the R branch of the ν 3 fundamental band (2395--2380 cm -1 ). The intensities of the lines were measured from absorption spectra recorded in a high-temperature gas cell containing known concentrations of CO/CO 2 /N 2 gas mixtures at atmospheric pressure. Absorption spectra were recorded through the cell with the use of a moderate-resolution Fourier transform infrared spectrometer. The absorption spectra were mathematically corrected for distortions resulting from the finite resolution of the spectrometer and for peak overlap. Line strength measurements were made from the corrected peaks by using the Bouguer-Lambert law and assuming a Lorentzian line profile. The experimentally obtained line strengths were evaluated by statistical calculations, by consideration of the validity of the Bouguer-Lambert assumption for these data, by comparison with existing room-temperature and high-temperature data, and by comparison with theoretical calculations. For CO, the statistical analysis suggests that the reported values have an uncertainty of ±10--12%, which is similar to the observed discrepancies with other reported values at room temperature. At high temperatures, the difference between these data and previously reported data and theoretical predictions is less than 10%. For CO 2 , the statistical uncertainty associated with the line strength calculations is less than 5%, which is also the approximate level of agreement with existing room-temperature data

Interlayer interactions in absorption and reflection spectra of bismuth HTSC crystals

International Nuclear Information System (INIS)

Kruchinin, S.P.; Yaremko, A.M.

1992-01-01

The HTSC reflection and absorption optic spectra peculiarities are analysed in the paper on the basis of bismuth and thallium. The approach suggested takes into account the complex character of crystals structure, possible localization of excitations in the isolated layers and further excitations exchange due to the interlayer interaction between cuprate (Cu O) and quasi-degenerate bismuth layers (Bi O/3pO). The expressions for the excitation and intensity energies of the corresponding transitions are obtained. It is shown that only part of excitations whose number is determined by the number of layers in the unit cell will be manifest in optical reflection and absorption spectra. The experimental results on spectral dependence of crystal reflection coefficients are analysed

Quantitative mid-infrared spectra of allene and propyne from room to high temperatures

KAUST Repository

Es-sebbar, Et-touhami; Jolly, A.; Benilan, Y.; Farooq, Aamir

2014-01-01

Allene (a-C3H4; CH2CCH2) and propyne (p-C3H4; CH3C2H) have attracted much interest because of their relevance to the photochemistry in astrophysical environments as well as in combustion processes. Both allene and propyne have strong absorption in the infrared region. In the present work, infrared spectra of a-C3H4 and p-C3H4 are measured in the gas phase at temperatures ranging from 296 to 510 K. The spectra are measured over the 580-3400 cm-1 spectral region at resolutions of 0.08 and 0.25 cm-1 using Fourier Transform Infrared spectroscopy. Absolute integrated intensities of the main infrared bands are determined at room temperature and compared with values derived from literature for both molecules. Integrated band intensities are also determined as a function of temperature in various spectral regions.

Quantitative mid-infrared spectra of allene and propyne from room to high temperatures

KAUST Repository

Es-sebbar, Et-touhami

2014-11-01

Allene (a-C3H4; CH2CCH2) and propyne (p-C3H4; CH3C2H) have attracted much interest because of their relevance to the photochemistry in astrophysical environments as well as in combustion processes. Both allene and propyne have strong absorption in the infrared region. In the present work, infrared spectra of a-C3H4 and p-C3H4 are measured in the gas phase at temperatures ranging from 296 to 510 K. The spectra are measured over the 580-3400 cm-1 spectral region at resolutions of 0.08 and 0.25 cm-1 using Fourier Transform Infrared spectroscopy. Absolute integrated intensities of the main infrared bands are determined at room temperature and compared with values derived from literature for both molecules. Integrated band intensities are also determined as a function of temperature in various spectral regions.

SPECTROPHOTOMETRY OF HEMOGLOBIN - ABSORPTION-SPECTRA OF RAT OXYHEMOGLOBIN, DEOXYHEMOGLOBIN, CARBOXYHEMOGLOBIN, AND METHEMOGLOBIN

NARCIS (Netherlands)

ZIJLSTRA, WG; BUURSMA, A; FALKE, HE; CATSBURG, JF

The absorptivity at 540 nm of methemoglobincyanide from rat blood was determined on the basis of iron and found to be equal to the established value for human methemoglobincyanide (11,01/mmol/cm). On this basis the absorption spectra of the common derivatives were determined for rat hemoglobin.

Spectrophotometry of hemoglobin : Absorption spectra of bovine oxyhemoglobin, deoxyhemoglobin, carboxyhemoglobin, and methemoglobin

NARCIS (Netherlands)

Zijlstra, WG; Buursma, A

1997-01-01

The absorptivity at 540 nm of bovine hemiglobincyanide (cyanmethemoglobin) was determined on the basis of the iron content and found to be equal to the established value for human hemiglobincyanide (11.0 L . mmol(-1).cm(-1)). On this basis the absorption spectra of the common derivatives were

The use of molecular dynamics to simulate the temperature dependence of the calculated absorption spectrum for Nd3+ :YAG

International Nuclear Information System (INIS)

Klintenberg, M.; Thomas, J.O.; Edvardsson, S.

1998-01-01

Full text: We have previously shown that the use of molecular dynamics (MD) and the inclusion of configuration interaction (CI) effects are important when simulating polarized absorption spectra for rare-earth doped compounds. In this work, we focus on how well the MD approach can account for the temperature dependence of the calculated absorption spectrum for Nd 3+ :YAG (yttrium aluminium garnet), using the standard MD pair-potential of the Born-Mayer-Huggins form. All simulated spectra are compared to the corresponding experimental spectra. The results indicate that the simple pair-potential must be replaced by a many-body potential to describe the motion of the ions sufficiently accurately

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

International Nuclear Information System (INIS)

Kapitanov, V.A.; Solodov, A.M.; Petrova, T.M.; Ponomarev, Y.N.

2010-01-01

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

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

CERN Document Server

Becker, E D

2013-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

Hummels, Cameron B. [TAPIR, California Institute of Technology, Pasadena, CA 91125 (United States); Smith, Britton D. [San Diego Supercomputer Center, University of California, San Diego, CA 92121 (United States); Silvia, Devin W. [Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States)

2017-09-20

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.

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

Science.gov (United States)

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.

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

International Nuclear Information System (INIS)

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

2017-01-01

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.

Effect of water vapour absorption on hydroxyl temperatures measured from Svalbard

Directory of Open Access Journals (Sweden)

J. M. Chadney

2017-03-01

Full Text Available We model absorption by atmospheric water vapour of hydroxyl airglow emission using the HIgh-resolution TRANsmission molecular absorption database (HITRAN2012. Transmission coefficients are provided as a function of water vapour column density for the strongest OH Meinel emission lines in the (8–3, (5–1, (9–4, (8–4, and (6–2 vibrational bands. These coefficients are used to determine precise OH(8–3 rotational temperatures from spectra measured by the High Throughput Imaging Echelle Spectrograph (HiTIES, installed at the Kjell Henriksen Observatory (KHO, Svalbard. The method described in this paper also allows us to estimate atmospheric water vapour content using the HiTIES instrument.

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

International Nuclear Information System (INIS)

Fedrigo, S.; Harbich, W.; Buttet, J.

1993-01-01

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

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

International Nuclear Information System (INIS)

Perry, J.J.; Burbidge, E.M.; Burbidge, G.R.

1978-06-01

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

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

Science.gov (United States)

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.

A Simple Demonstration of Absorption Spectra Using Tungsten Holiday Lights

Science.gov (United States)

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…

Measurement of the parameters of non-stationary gas flows by diode laser absorption spectroscopy in case of high temperature and high pressure

International Nuclear Information System (INIS)

Bolshov, M.A.; Liger, V.V.; Kuritsyn, Yu.A.; Mironenko, V.R.; Ponurovskii, Ya.Ya.; Kolesnikov, O.M.

2017-01-01

Experimental version of diode laser absorption spectrometer (DLAS) for contactless measurements of temperature and water vapor concentration in supersonic gas flows is developed. The spectrometer can be used for the measurements of temperature up to 2500 K and total pressure up to 3 atm. The technique is based on the registration of the transient absorption spectra of a target molecules and fitting of the experimental spectra by the simulated ones constructed using the spectroscopic databases. The temperature is inferred from the ratio of the intensities of the absorption lines with different low energy levels. In gas media with the above parameters the absorption lines are broadened which demands the use of two diode lasers (DL) working in different spectral ranges. The software for selection of the optimal line combinations was developed. The combination of two strong lines in the spectral ranges 1.39 μ and 1.34 μ was selected as the optimal one. The efficiency of the developed technique was exemplified in the first set of the experiments in conditions of real propulsion in Zhukovsky Central Aerohydrodynamic Institute (TsAGI) for the temperatures within 500-2200 K range and total pressure up to 3 atm.

Studies of the X-ray absorption spectra of some methylcyano esters

International Nuclear Information System (INIS)

Takahashi, Osamu; Saito, Ko; Mitani, Masaki; Yoshida, Hiroaki; Tahara, Fumitaka; Sunami, Tetsuji; Waki, Keiichiro; Senba, Yasunori; Hiraya, Atsunari; Pettersson, Lars G.M.

2005-01-01

Density functional theory (DFT) has been applied to simulate core-excited photoabsorption spectra for some methylcyano esters within a transition potential (TP) framework. Our calculations for methylcyano formate at the N and O K-edges are consistent with previous experimental spectra. For methylcyano acetate the photoabsorption spectra at the N and O K-edges were reinvestigated experimentally. Contrary to the previous experiment, only one main peak was observed at the N K-edge and this peak was assigned to N(1s) ->π* excitation. This result was supported by our theoretical calculations. The general trends in the X-ray absorption spectra and the site-specific bond scission of methylcyano esters at the N and O K-edges are also discussed

Temperature-dependent absorption cross-section measurements of 1-butene (1-C4H8) in VUV and IR

KAUST Repository

Es-sebbar, Et-touhami

2013-01-01

Vacuum ultraviolet (VUV) and infrared (IR) absorption cross-section measurements of 1-butene (1-C4H8; CH2=CHCH2CH3; Butylene) are reported over the temperature range of 296-529K. The VUV measurements are performed between 115 and 205nm using synchrotron radiation as a tunable VUV light source. Fourier Transform Infrared (FTIR) spectroscopy is employed to measure absorption cross-section and band strengths in the IR region between 1.54 and 25μm (~6500-400cm-1). The measured room-temperature VUV and IR absorption cross-sections are compared with available literature data and are found to be in good agreement. The oscillator strength for the electronic transition (A1A\\'→X1A\\') around 150-205nm is determined to be 0.32±0.01.The gas temperature has a strong effect on both VUV and IR spectra. Measurements made in the VUV region show that the peak value of the band cross-section decreases and the background continuum increases with increasing gas temperature. This behavior is due to a change in the rotational and vibrational population distribution of 1-butene molecule. Similar changes in rotational population are observed in the IR spectra. Moreover, variation of the IR spectra with temperature is used to measure the enthalpy difference between syn and skew conformations of 1-butene and is found to be 0.24±0.03. kcal/mol, which is in excellent agreement with values reported in the literature. The measurements reported in this work will provide the much-needed spectroscopic information for the development of high-temperature quantitative diagnostics in combustion applications and validation of atmospheric chemistry models of extra-solar planets. © 2012 Elsevier Ltd.

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

DEFF Research Database (Denmark)

Johnsen, Kristinn; Jauho, Antti-Pekka

1998-01-01

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

Effect of ligand nature and geometry of its surrounding on electron absorption spectra of NpO22+ and PuO22+ compounds

International Nuclear Information System (INIS)

Sokolov, E.I.; Tebelev, L.G.; Melkaya, R.F.; Rykov, A.G.

1981-01-01

Electron absorption spectra of actinide compounds with the symmetry of the nearest surrounding of actinyl-ions as follows: Dsub(2h)-AnO 2 (NO 3 ) 2 xnH 2 O, AnO 2 (CH 3 COO) 2 x2H 2 O; Dsub(3h)-MAnO 2 (NO 3 ) 3 (M-K, Rb, Cs), NaAnO 2 (CH 3 COO) 3 , (NH 4 ) 4 AnO 2 (CO 3 ) 3 ; Dsub(4h)-Cs 2 AnO 2 Cl 4 , where An-U, Np, Pb, are measured at room temperature. It is established that position, intensity and form of absorption bands in neptunyl compound spectra are sensible equally to geometry of coordination sphere and to ligand nature. The character of the change of plutonyl compound spectra is the same as of neptunyl ones: it is determined both by surrounding geometry and chemical nature of ligands. It is shown that in the near infrared region ligand effect on plutonyl compound spectra with the symmetry of anion complex Dsub(3h) is weaker than in the visible region

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

Science.gov (United States)

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

2016-12-01

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

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

Science.gov (United States)

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.

Absorption spectra of thin films of triple compounds in the system RbIPbI2

International Nuclear Information System (INIS)

Yunakova, O.N.; Miloslavskij, V.K.; Ksenofontova, E.V.; Kovalenko, E.N.

2012-01-01

A formation of compounds RbPbI 3 and Rb 4 PbI 6 in the system RbI-PbI 2 is revealed and their absorption spectra are investigated in an energy interval 2-6 eV and a temperatures range 90-500 K. It is established that the low-frequency exciton excitations are localized in PbI 6 4- structural elements of the crystal lattice, they are classified as excitons of intermediate coupling and are of a three-dimensional character in RbPbI 3 and a quasi-two-dimensional one in Rb 4 PbI 6 .

Electronic and oscillation absorption spectra of blood plamsa at surgical diseases of thyroid gland

Science.gov (United States)

Guminetskiy, S. G.; Motrich, A. V.; Poliansky, I. Y.; Hyrla, Ya. V.

2012-01-01

The results of investigating the absorption spectra of blood plasma in the visible and infrared parts of spectra obtained using the techniques of spherical photometer and spectrophotometric complex "Specord IR75" are presented. The possibility of using these spectra for diagnoses the cases of diffuse toxic goiter and nodular goiter and control of treatment process in postsurgical period in the cases of thyroid gland surgery is estimated.

Molecular geometry in the ultraviolet absorption spectra

International Nuclear Information System (INIS)

Albuquerque, S.F. de; Monteiro, L.S.; Adamis, L.M.B.; Baltar, M.C.P.; Silva, R.M. da

1977-01-01

The ultraviolet absorption spectra may be sensibly affected by steric effects. These effects can cause a lot of difficulties and unexpected changes in spectrum. The most general source of such difficulties is steric inhibition of resonance. In addition to this, ultraviolet epectra may be markedly changed by steric factors which change the positions of dipoles in the molecule with respect to each other and by the interaction of nonconjugated chromophores suitably located in space. We have studied in detail each of these effects presenting a lot of usual and importants examples in Organic Chemistry. Others relevants subjects were not considerated in this present work [pt

Force-detected nanoscale absorption spectroscopy in water at room temperature using an optical trap

Science.gov (United States)

Parobek, Alexander; Black, Jacob W.; Kamenetska, Maria; Ganim, Ziad

2018-04-01

Measuring absorption spectra of single molecules presents a fundamental challenge for standard transmission-based instruments because of the inherently low signal relative to the large background of the excitation source. Here we demonstrate a new approach for performing absorption spectroscopy in solution using a force measurement to read out optical excitation at the nanoscale. The photoinduced force between model chromophores and an optically trapped gold nanoshell has been measured in water at room temperature. This photoinduced force is characterized as a function of wavelength to yield the force spectrum, which is shown to be correlated to the absorption spectrum for four model systems. The instrument constructed for these measurements combines an optical tweezer with frequency domain absorption spectroscopy over the 400-800 nm range. These measurements provide proof-of-principle experiments for force-detected nanoscale spectroscopies that operate under ambient chemical conditions.

Temperature evaluation of UF6 and cluster detection in nozzle expansion using low-resolution infrared absorption spectroscopy

International Nuclear Information System (INIS)

Sbampato, M.E.; Antunes, L.M.D.; Miranda, S.F.; Sena, S.C.; Santos, A.M.

1998-01-01

The continuous supersonic expansion of pure gaseous UF 6 and mixtures of UF 6 with argon and nitrogen through a bidimensional nozzle was studied using low-resolution infrared spectroscopy in the ν 3 absorption band region. The experiments were carried out in order to calculate the molecular temperature of the beam and also to verify cluster formation in the expansion. The molecular beam temperature evaluation was based on the measurements of the low-resolution bandwidth, which were compared to simulated spectra results. The temperatures were also evaluated using the measured pressure at the end of the nozzle by a Pitot tube. In the conditions where no cluster formation was observed the calculated theoretical temperatures using an equilibrium expansion model are in good agreement with the data obtained through the analysis of the experimental spectra and through the Pitot tube pressure measurement. Cluster formation was observed for temperatures below about 120 K. In these conditions the infrared spectra showed shoulders in the region above 630 cm -1 and a shoulder or band between 616 and 600 cm -1 . (orig.)

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

Science.gov (United States)

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

Theoretically predicted soft x-ray emission and absorption spectra of graphitic-structured BC2N

Science.gov (United States)

Muramatsu, Yasuji

Theoretical B K, C K and N K x-ray emission/absorption spectra of three possible graphitic-structured BC2N clusters are predicted based on the B2p-, C2p-, and N2p- density-of-states (DOS) calculated by discrete variational (DV)-X[alpha] molecular orbital calculations. Several prominent differences in DOS spectral features among BC2Ns, h-BN, and graphite are confirmed from comparison of calculated B2p-, C2p-, and N2p-DOS spectra. These variations in the spectra allow BC2N structures to be positively identified by high-resolution x-ray emission/absorption spectroscopy in the B K, C K, and N K regions.

Vacuum ultraviolet photochemistry of CH4 and isotopomers. II. Product channel fields and absorption spectra

International Nuclear Information System (INIS)

Wang, Jen-Han; Liu, Kopin; Min, Zhiyuan; Su, Hongmei; Bersohn, Richard; Preses, Jack; Larese, John Z.

2000-01-01

In part I of this work the relative velocities and anisotropies of the atomic H and D fragments from methane photolysis at 10.2 eV were measured. In this paper the relative abundance of the methyl and methylene fragments are reported. A complete set of quantum yields for the different photodissociation channels of each isotopomer is obtained by combining the two sets of data. Previously it was found that H atoms are almost four times more likely than D atoms to be ejected; now it is found that hydrogen molecule photofragments are much richer in H atoms than in D. Overall, the heavier D atoms are more likely than the H atoms to remain attached to the carbon atom. An implication for astrophysics is discussed. The VUV absorption spectra of CH 4 and CH 3 D are almost identical both at room temperature and 75 K. There is, as expected, no variation in the absorption spectrum with temperature. Evidence is given that all or almost all of the methylene is produced in the a 1 A 1 and not in the ground 3 B 1 state. (c) 2000 American Institute of Physics

Spatially resolved remote measurement of temperature by neutron resonance absorption

Energy Technology Data Exchange (ETDEWEB)

Tremsin, A.S., E-mail: ast@ssl.berkeley.edu [Space Sciences Laboratory, University of California at Berkeley, 7 Gauss Way, Berkeley, CA 94720 (United States); Kockelmann, W.; Pooley, D.E. [STFC, Rutherford Appleton Laboratory, ISIS Facility, Didcot OX11 0QX (United Kingdom); Feller, W.B. [NOVA Scientific, Inc., 10 Picker Road, Sturbridge, MA 01566 (United States)

2015-12-11

Deep penetration of neutrons into most engineering materials enables non-destructive studies of their bulk properties. The existence of sharp resonances in neutron absorption spectra enables isotopically-resolved imaging of elements present in a sample, as demonstrated by previous studies. At the same time the Doppler broadening of resonance peaks provides a method of remote measurement of temperature distributions within the same sample. This technique can be implemented at a pulsed neutron source with a short initial pulse allowing for the measurement of the energy of each registered neutron by the time of flight technique. A neutron counting detector with relatively high timing and spatial resolution is used to demonstrate the possibility to obtain temperature distributions across a 100 µm Ta foil with ~millimeter spatial resolution. Moreover, a neutron transmission measurement over a wide energy range can provide spatially resolved sample information such as temperature, elemental composition and microstructure properties simultaneously.

Dose and absorption spectra response of EBT2 Gafchromic film to high energy X-rays

International Nuclear Information System (INIS)

Butson, M.J.; Cheung, T.; Yu, P.K.N.; Alnawaf, H.

2009-01-01

Full text: With new advancements in radiochromic film designs and sensitivity to suit different niche applications, EBT2 is the latest offering for the megavoltage radiotherapy market. New construction specifications including different physical construction and the use of a yellow coloured dye has provided the next generation radiochromic film for therapy applications. The film utilises the same active chemical for radiation measurement as its predecessor, EBT Gafchromic. Measurements have been performed using photo spectrometers to analyse the absorption spectra properties of this new EBT2 Gafchromic, radiochromic film. Results have shown that whilst the physical coloration or absorption spectra of the film, which turns yellow to green as compared to EBT film, (clear to blue) is significantly different due to the added yellow dye, the net change in absorption spectra properties for EBT2 are similar to the original EBT film. Absorption peaks are still located at 636 n m and 585 n m positions. A net optical density change of 0.590 ± 0.020 (2SD) for a 1 Gy radiation absorbed dose using 6 MV x-rays when measured at the 636 n m absorption peak was found. This is compared to 0.602 ± 0.025 (2SD) for the original EBT film (2005 Batch) and 0.557 ± 0.027 (2009 Batch) at the same absorption peak. The yellow dye and the new coating material produce a significantly different visible absorption spectra results for the EBT2 film compared to EBT at wavelengths especially below approximately 550 n m. At wavelengths above 550 n m differences in absolute OD are seen however, when dose analysis is performed at wavelengths above 550 n m using net optical density changes, no significant variations are seen. If comparing results of the late production EBT to new production EBT2 film, net optical density variations of approximately 10 % to 15 % are seen. As all new film batches should be calibrated for sensitivity upon arrival this should not be of concern.

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

Science.gov (United States)

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

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

Science.gov (United States)

2010-07-01

... applied to measure the absorption spectra. (b) Method—(1)(i) Introduction, purpose, scope, relevance... volume of HCl or NaOH in aqueous solution ([HCl], [NaOH]=1 mol/L). (4) In theory, all chemical species...) Katelaar, J.A.A., Photoelectric Spectrometry Group Bulletin, 8, (Cambridge, 1955). (3) Chemical Rubber...

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

Energy Technology Data Exchange (ETDEWEB)

Zhang, Cheng; Do, Thanh Nhut [Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371 (Singapore); Ong, Xuanwei [Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543 (Singapore); Chan, Yinthai [Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543 (Singapore); Institute of Materials Research & Engineering, A*STAR, 2 Fusionopolis Way, Innovis, Singapore 138634 (Singapore); Tan, Howe-Siang, E-mail: howesiang@ntu.edu.sg [Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371 (Singapore)

2016-12-20

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.

Electromagnetic-radiation absorption by water.

Science.gov (United States)

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.

Electromagnetic-radiation absorption by water

Science.gov (United States)

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.

Power-law to Power-law Mapping of Blazar Spectra from Intergalactic Absorption

International Nuclear Information System (INIS)

Stecker, F W; Scully, S T

2007-01-01

We have derived a useful analytic approximation for determining the effect of intergalactic absorption on the γ-ray spectra of TeV blazars the energy range 0.2 TeV γ γ ) is approximately logarithmic. The effect of this energy dependence is to steepen intrinsic source spectra such that a source with an approximate power-law spectral index Γ s is converted to one with an observed spectral index Γ o ≅ Γ s + ΔΓ(z) where ΔΓ(z) is a linear function of z in the redshift range 0.05-0.4. We apply this approximation to the spectra of 7 TeV blazars

High temperature measurement of water vapor absorption

Science.gov (United States)

Keefer, Dennis; Lewis, J. W. L.; Eskridge, Richard

1985-01-01

An investigation was undertaken to measure the absorption coefficient, at a wavelength of 10.6 microns, for mixtures of water vapor and a diluent gas at high temperature and pressure. The experimental concept was to create the desired conditions of temperature and pressure in a laser absorption wave, similar to that which would be created in a laser propulsion system. A simplified numerical model was developed to predict the characteristics of the absorption wave and to estimate the laser intensity threshold for initiation. A non-intrusive method for temperature measurement utilizing optical laser-beam deflection (OLD) and optical spark breakdown produced by an excimer laser, was thoroughly investigated and found suitable for the non-equilibrium conditions expected in the wave. Experiments were performed to verify the temperature measurement technique, to screen possible materials for surface initiation of the laser absorption wave and to attempt to initiate an absorption wave using the 1.5 kW carbon dioxide laser. The OLD technique was proven for air and for argon, but spark breakdown could not be produced in helium. It was not possible to initiate a laser absorption wave in mixtures of water and helium or water and argon using the 1.5 kW laser, a result which was consistent with the model prediction.

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

Science.gov (United States)

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-01-15

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

Effects of UV radiation on the UV-VIS absorption spectra of the EAGLE's medium components

International Nuclear Information System (INIS)

Bollmann, G.; Redmann, K.

1990-01-01

The impact of ultraviolet light on uv/vis absorption spectra of selected individual components of the cell breeding medium according to Eagle (MEM) was investigated. The strongest alterations of light absorption were detected in L-phenylalanin, L-tyrosin and L-tryptophane. Thus, the absorption behaviour of the Eagle (MEM) medium changed post radiationem may be attributed to spectrophotometric alterations of absorption in aromatic amino acids. The results are discussed with regard to the effect on the surface charge of erythrocytes. (author)

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

International Nuclear Information System (INIS)

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

1986-01-01

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

Absorption spectra for collinear (nonreactive) H3: Comparison between quantal and classical calculations

International Nuclear Information System (INIS)

Engel, V.; Bacic, Z.; Schinke, R.; Shapiro, M.

1985-01-01

Absorption spectra for the collinear (nonreactive) H+H 2 →H/sup number-sign/ 3 →H+H 2 are calculated quantum mechanically, using the Siegbahn--Liu--Truhlar--Horowitz (SLTH) ab initio potential and a model H( 3 surface as the ground and excited H 3 surface, respectively. They are compared to classical spectra previously computed by Mayne, Poirier, and Polanyi using the same potential energy surfaces [J. Chem. Phys. 80, 4025 (1984)]. The spectra are calculated at several collision energies and for both H+H 2 (v = 0) and H+H 2 (v = 1). The quantal and classical spectra are shown to agree with respect to basic features and trends. Nevertheless, the two sets of spectra differ considerably in their overall appearance because of some purely quantum aspects of the H+H 2 system

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

Energy Technology Data Exchange (ETDEWEB)

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

1986-01-01

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

The absorption spectra of Pu(VI), -(V) and -(IV) produced electrochemically in carbonate-bicarbonate media

International Nuclear Information System (INIS)

Wester, D.W.; Sullivan, J.C.

1983-01-01

Absorption spectra in carbonate and bicarbonate media have been measured for various oxidation states of plutonium. The oxidation state of plutonium was adjusted electrochemically (Pu(VI)-V), Esub(f)=+0.11 V vs. SCE) to avoid contamination by redox reagents. In carbonate medium the spectra of Pu(VI) and Pu(V) showed marked differences from the spectra of the same oxidation state in acidic solutions. In bicarbonate the spectra of Pu(VI) and Pu(IV) also differed from the corresponding spectra in acidic media. Reduction to Pu(III) resulted in a precipitate in both carbonate and bicarbonate media. (author)

Optical absorption of charged excitons in semiconducting carbon nanotubes

DEFF Research Database (Denmark)

Rønnow, Troels Frimodt; Pedersen, Thomas Garm; Cornean, Horia

2012-01-01

In this article we examine the absorption coefficient of charged excitons in carbon nanotubes. We investigate the temperature and damping dependence of the absorption spectra. We show that the trion peak in the spectrum is asymmetric for temperatures greater than approximately 1 K whereas...

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

Science.gov (United States)

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.

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

Science.gov (United States)

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

Temperature-dependent optical absorption of SrTiO3

International Nuclear Information System (INIS)

Kok, Dirk J.; Irmscher, Klaus; Naumann, Martin; Guguschev, Christo; Galazka, Zbigniew; Uecker, Reinhard

2015-01-01

The optical absorption edge and near infrared absorption of SrTiO 3 were measured at temperatures from 4 to 1703 K. The absorption edge decreases from 3.25 eV at 4 K to 1.8 eV at 1703 K and is extrapolated to approximately 1.2 eV at the melting point (2350 K). The transmission in the near IR decreases rapidly above 1400 K because of free carrier absorption and is about 50% of the room temperature value at 1673 K. The free carriers are generated by thermal excitation of electrons over the band gap and the formation of charged vacancies. The observed temperature-dependent infrared absorption can be well reproduced by a calculation based on simple models for the intrinsic free carrier concentration and the free carrier absorption coefficient. The measured red shift of the optical absorption edge and the rising free carrier absorption strongly narrow the spectral range of transmission and impede radiative heat transport through the crystal. These effects have to be considered in high temperature applications of SrTiO 3 -based devices, as the number of free carriers rises considerably, and in bulk crystal growth to avoid growth instabilities. Temperature dependent optical absorption edge of SrTiO 3 , measured, fitted, and extrapolated to the melting point. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

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

Science.gov (United States)

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.

Absorption spectra of H2-H2 pairs in the fundamental band

International Nuclear Information System (INIS)

Meyer, W.; Borysow, A.; Frommhold, L.

1989-01-01

For the computation of the induced-dipole moment, the collisional complex consisting of two H 2 molecules is treated like one molecule in the self-consistent-field and size-consistent, coupled electron pair approximations that separates correctly at distant range. The basis set accounts for 95% of the correlation energies. The radial transition matrix elements of the induced-dipole components are obtained for the two cases v 1 =v 2 =0 and v 1 =0,v 2 =1, where the v i are the vibrational quantum numbers of the interacting H 2 molecules (i=1 or 2). The dependence of these elements on the most important rotational states (j 1 , j 1 ',j 2 ,j 2 '=0,...,3) involved is obtained and seen to be significant in the fundamental band. The results are recast in a simple, but accurate analytical form that is used in a quantum formalism for computations of the spectral moments (sum rules) and line shapes of the collision-induced absorption spectra of molecular hydrogen pairs in the infrared 2.4-μm band. The calculations are based on a proven isotropic potential model that we have extended to account for effects of vibrational excitations. Numerical consistency of the line-shape calculations with the sum rules is observed at the 1% level. The comparison of the computational results with the available measurements at temperatures from 20 to 300 K shows agreement within the estimated uncertainties of the best measurements (∼10%). This fact suggests that theory is capable of predicting these spectra reliably at temperatures for which no measurements exist, with an accuracy that compares favorably with that of good laboratory measurements

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

DEFF Research Database (Denmark)

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

1998-01-01

The microscopic properties of azobenzene chromophores are important for a correct description of optical storage systems based on photoinduced anisotropy in azobenzene polymers. A quantum model of these properties is presented and verified by comparison to experimental absorption spectra for trans...

Temperatures of fragment kinetic energy spectra

International Nuclear Information System (INIS)

Bauer, W.

1995-01-01

Multifragmentation reactions without large compression in the initial state (proton-induced reactions, reverse kinematics, projectile fragmentation) are examined, and it is verified quantitatively that the high temperatures obtained from fragment kinetic energy spectra and lower temperatures obtained from observables such as level population or isotope ratios can be understood in a common framework

Photosynthetic complex LH2 – Absorption and steady state fluorescence spectra

International Nuclear Information System (INIS)

Zapletal, David; Heřman, Pavel

2014-01-01

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

Optical absorption and scattering spectra of pathological stomach tissues

Science.gov (United States)

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.

Picosecond transient absorption spectra of aminosalicylates in confirmation of the triple excitation mechanism

International Nuclear Information System (INIS)

Gormin, D.

1989-01-01

Using picosecond transient absorption studies, it is shown that the twisted intramolecular charge-transfer state (TICT) and the excited intramolecular proton-transfer state (ESIPT or PT) of specific aminosalicylates both contribute to the long-wavelength fluorescence band, F 2 , observed as an unresolved band to the red of the normal fluorescence band, F 1 . The transient absorption band for 2-hydroxy-4-(dimethylamino)benzoic acid methyl ester (PDASE) is shown to be a composite of the two excited-state absorption modes: S n double-prime(TICT) left-arrow S 1 double-prime (TICT) and S n '(PT)left-arrow S 1 '(PT). This corroborates previous steady-state fluorescence studies of the unresolved F 2 band. The assignments are based on comparison with the excited-state absorption spectra of various substituted aminosalicylates in polar and nonpolar solvents

Linear photophysics, two-photon absorption and femtosecond transient absorption spectroscopy of styryl dye bases

Energy Technology Data Exchange (ETDEWEB)

Shaydyuk, Ye.O. [Institute of Physics, Prospect Nauki, 46, Kyiv-28 03028 Ukraine (Ukraine); Levchenko, S.M. [Institute of Molecular Biology and Genetics, 150, Akademika Zabolotnoho Str., Kyiv 036803 (Ukraine); Kurhuzenkau, S.A. [Department of Chemistry, University of Parma, Parco Area delle Scienze 17/A, Parma 43124 (Italy); Anderson, D. [NanoScienece Technology Center, University of Central Florida, 12424 Research Parkway, PAV400, Orlando, FL 32826 (United States); Department of Chemistry, University of Central Florida, 4111 Libra Drive, PSB225, Orlando, FL 32816 (United States); Masunov, A.E. [NanoScienece Technology Center, University of Central Florida, 12424 Research Parkway, PAV400, Orlando, FL 32826 (United States); Department of Chemistry, University of Central Florida, 4111 Libra Drive, PSB225, Orlando, FL 32816 (United States); South Ural State University, Lenin pr. 76, Chelyabinsk 454080 (Russian Federation); Department of Condensed Matter Physics, National Research Nuclear University MEPhI, Kashirskoye shosse 31, Moscow 115409 (Russian Federation); Photochemistry Center RAS, ul. Novatorov 7a, Moscow 119421 (Russian Federation); Kachkovsky, O.D.; Slominsky, Yu.L.; Bricks, J.L. [Insitute of Organic Chemistry, Murmanskaya Street, 5, Kyiv 03094 (Ukraine); Belfield, K.D. [College of Science and Liberal Arts, New Jersey Institute of Technology, University Heights, Newark, NJ 07102 (United States); School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an, 710062 (China); Bondar, M.V., E-mail: mbondar@mail.ucf.edu [Institute of Physics, Prospect Nauki, 46, Kyiv-28 03028 Ukraine (Ukraine)

2017-03-15

The steady-state and time-resolved linear spectral properties, two-photon absorption spectra and fast relaxation processes in the excited states of styryl base-type derivatives were investigated. The nature of linear absorption, fluorescence and excitation anisotropy spectra were analyzed in solvents of different polarity at room temperature and specific dependence of the solvatochromic behavior on the donor-acceptor strength of the terminal substituents was shown. Two-photon absorption (2PA) efficiency of styryl dye bases was determined in a broad spectral range using two-photon induced fluorescence technique, and cross-sections maxima of ~ 100 GM were found. The excited state absorption (ESA) and fast relaxation processes in the molecular structures were investigated by transient absorption femtosecond pump-probe methodology. The role of twisted intramolecular charge transfer (TICT) effect in the excited state of styryl dye base with dimethylamino substituent was shown. The experimental spectroscopic data were also verified by quantum chemical calculations at the Time Dependent Density Functional Theory level, combined with a polarizable continuum model.

Spectral wave analysis at the mesopause from SCIAMACHY airglow data compared to SABER temperature spectra

Directory of Open Access Journals (Sweden)

M. Ern

2009-01-01

Full Text Available Space-time spectral analysis of satellite data is an important method to derive a synoptic picture of the atmosphere from measurements sampled asynoptically by satellite instruments. In addition, it serves as a powerful tool to identify and separate different wave modes in the atmospheric data. In our work we present space-time spectral analyses of chemical heating rates derived from Scanning Imaging Absorption SpectroMeter for Atmospheric CHartographY (SCIAMACHY hydroxyl nightglow emission measurements onboard Envisat for the years 2002–2006 at mesopause heights. Since SCIAMACHY nightglow hydroxyl emission measurements are restricted to the ascending (nighttime part of the satellite orbit, our analysis also includes temperature spectra derived from 15 μm CO2 emissions measured by the Sounding of the Atmosphere using Broadband Emission Radiometry (SABER instrument. SABER offers better temporal and spatial coverage (daytime and night-time values of temperature and a more regular sampling grid. Therefore SABER spectra also contain information about higher frequency waves. Comparison of SCIAMACHY and SABER results shows that SCIAMACHY, in spite of its observational restrictions, provides valuable information on most of the wave modes present in the mesopause region. The main differences between wave spectra obtained from these sensors can be attributed to the differences in their sampling patterns.

Absorption spectra of ammonia near 1 mu m

Czech Academy of Sciences Publication Activity Database

Barton, E. J.; Polyansky, O. L.; Yurchenko, S. N.; Tennyson, J.; Civiš, Svatopluk; Ferus, Martin; Hargreaves, R.; Ovsyannikov, R. I.; Kyuberis, A. A.; Zobov, N. F.; Béguier, S.; Campargue, A.

2017-01-01

Roč. 203, DEC 2017 (2017), s. 392-397 ISSN 0022-4073 EU Projects: European Commission(XE) 267219 - EXOMOL Grant - others:RFBR(RU) 16-32-00244 Institutional support: RVO:61388955 Keywords : room temperature * ammonia * absorption intensities * FTIR spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 2.419, year: 2016

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

International Nuclear Information System (INIS)

Xue, L.C.; Wu, L.Q.; Li, S.Q.; Li, Z.Z.; Tang, G.D.; Qi, W.H.; Ge, X.S.; Ding, L.L.

2016-01-01

It is very important to determine electron transition energies (E_t_r) between anions and different cations in order to understand the electrical transport and magnetic properties of a material. Many authors have analyzed UV–vis absorption spectra using the curve (αhν)"2 vs E, where α is the absorption coefficient and E(=hν) is the photon energy. Such an approach can give only two band gap energies for spinel ferrites. In this paper, using differential UV–vis absorption spectra, dα/dE vs E, we have obtained electron transition energies (E_t_r) between the anions and cations, Fe"2"+ and Fe"3"+ at the (A) and [B] sites and Ni"2"+ at the [B] sites for the (A)[B]_2O_4 spinel ferrite samples Co_xNi_0_._7_−_xFe_2_._3O_4 (0.0≤x≤0.3), Cr_xNi_0_._7Fe_2_._3_−_xO_4 (0.0≤x≤0.3) and Fe_3O_4. We suggest that the differential UV–vis absorption spectra should be accepted as a general analysis method for determining electron transition energies between anions and cations.

Absorption spectra analysis of hydrated uranium(III) complex chlorides

Science.gov (United States)

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.

Optical-absorption spectra associated with shallow donor impurities in GaAs-(Ga,Al)As quantum-dots

International Nuclear Information System (INIS)

Silva Valencia, J.

1995-08-01

The binding energy of a hydrogenic donor impurity and the optical-absorption spectra associated with transitions between the n=1 valence level and the donor-impurity band were calculated for infinite barrier-well spherical GaAs-(Ga,Al)As quantum-dots of different radii, using the effective mass approximation within a variational scheme. An absorption peak associated with transitions involving impurities at the center of the well and a peak related with impurities at the edge of the dot were the main features observed for the different radii of the dots considered in the calculations. Also as a result of the higher electronic confinement in a quantum- dot, we found a much wider energy range of the absorption spectra when compared to infinite GaAs-(Ga,Al)As quantum-wells and quantum-well wires of width and diameter comparable to the diameter of the quantum dot. (author). 13 refs, 3 figs

Ultraviolet absorption spectra and kinetics of CH3S and CH2SH radicals

DEFF Research Database (Denmark)

Anastasi, C.; Broomfield, M.; Nielsen, O.J.

1991-01-01

The ultraviolet absorption spectra of CH3S and CH2SH radicals have been measured between 215 and 380 nm using the pulse-radiolysis/kinetic-absorption method. One absorption band between 250 and 300 nm and one around 215 nm have been tentatively assigned to the CH2SH and CH3S radicals, respectively....... This spectrum has been used to measure the self-reaction rates of these radicals. Rate constants of 4 x 10(-11) and 7 x 10(-11) cm3 molecule-1 s-1 have been measured at 298 K for CH3S and CH2SH recombination, respectively. The possible reaction pathways are discussed....

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

Science.gov (United States)

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.

Core-hole effects in the x-ray-absorption spectra of transition-metal silicides

NARCIS (Netherlands)

WEIJS, PJW; CZYZYK, MT; VANACKER, JF; SPEIER, W; GOEDKOOP, JB; VANLEUKEN, H; HENDRIX, HJM; DEGROOT, RA; VANDERLAAN, G; BUSCHOW, KHJ; WIECH, G; FUGGLE, JC

1990-01-01

We report systematic differences between the shape of the Si K x-ray-absorption spectra of transition-metal silicides and broadened partial densities of Si p states. We use a variety of calculations to show that the origin of these discrepancies is the core-hole potential appropriate to the final

Study of high-temperature multiplex HCl coherent anti-Stokes Raman spectroscopy spectra.

Science.gov (United States)

Singh, J P; Yueh, F Y; Kao, W; Cook, R L

1993-02-20

A feasibility study of temperature measurement with multiplex HCl coherent anti-Stokes Raman spectroscopy (CARS) is investigated. The HCl CARS spectra of a 100% HCl gas sample are recorded in a quartz sample cell placed in a furnace at 1 atm pressure and at different temperatures. The nonlinear susceptibility of HCl (chi(nr)(HCl)), which is measured with the present CARS experimental setup, is reported. The experimental spectra are fit by using a library of simulated HCl CARS spectra with a least-squares-fitting program to infer the temperature. The inferred temperatures from HCl CARS spectra are in agreement with thermocouple temperatures.

Temperature-insensitive laser frequency locking near absorption lines

International Nuclear Information System (INIS)

Kostinski, Natalie; Olsen, Ben A.; Marsland, Robert III; McGuyer, Bart H.; Happer, William

2011-01-01

Combined magnetically induced circular dichroism and Faraday rotation of an atomic vapor are used to develop a variant of the dichroic atomic vapor laser lock that eliminates lock sensitivity to temperature fluctuations of the cell. Operating conditions that eliminate first-order sensitivity to temperature fluctuations can be determined by low-frequency temperature modulation. This temperature-insensitive gyrotropic laser lock can be accurately understood with a simple model, that is in excellent agreement with observations in potassium vapor at laser frequencies in a 2 GHz range about the 770.1 nm absorption line. The methods can be readily adapted for other absorption lines.

A cylindrical furnace for absorption spectral studies

Indian Academy of Sciences (India)

A cylindrical furnace with three heating zones, capable of providing a temperature of 1100°C, has been fabricated to enable recording of absorption spectra of high temperature species. The temperature of the furnace can be controlled to ± 1°C of the set temperature. The salient feature of this furnace is that the material ...

XMM-Newton Survey of Local O VII Absorption Lines in the Spectra of Galactic X-Ray Sources

Science.gov (United States)

Luo, Yang; Fang, Taotao; Ma, Renyi

2018-04-01

The detection of highly ionized metal absorption lines in the X-ray spectra of the Galactic X-ray binaries (XRBs) implies the distribution of hot gas along the sightline toward the background sources. However, the origin of this hot gas is still unclear: it can arise in the hot interstellar medium (ISM), or is intrinsic to the XRBs. In this paper, we present an XMM-Newton survey of the O VII absorption lines in the spectra of Galactic XRBs. A total of 33 XRBs were selected, with 29 low-mass XRBs and 4 high-mass XRBs. At a more than 3σ threshold, O VII absorption line was detected in 16 targets, among which 4 were newly discovered in this work. The average line equivalent width is centered around ∼20 mÅ. Additionally, we do not find strong correlations between the O VII EWs and the Galactic neutral absorption N H, the Galactic coordinates, or the distance of background targets. Such non-correlation may suggest contamination of the circumstellar material, or a lack of constraints on the line Doppler-b parameter. We also find that regardless of the direction of the XRBs, the O VII absorption lines are always detected when the flux of the background XRBs reaches a certain level, suggesting a uniform distribution of this hot gas. We estimate a ratio of 0.004–0.4 between the hot and neutral phases of the ISM. This is the second paper in the series following Fang et al. (2015), in which we focused on the local O VII absorption lines detected in the background AGN spectra. Detailed modeling of the hot ISM distribution will be investigated in a future paper.

Specific absorption spectra of hemoglobin at different PO2 levels: potential noninvasive method to detect PO2 in tissues.

Science.gov (United States)

Liu, Peipei; Zhu, Zhirong; Zeng, Changchun; Nie, Guang

2012-12-01

Hemoglobin (Hb), as one of main components of blood, has a unique quaternary structure. Its release of oxygen is controlled by oxygen partial pressure (PO2). We investigate the specific spectroscopic changes in Hb under different PO2 levels to optimize clinical methods of measuring tissue PO2. The transmissivity of Hb under different PO2 levels is measured with a UV/Vis fiber optic spectrometer. Its plotted absorption spectral curve shows two high absorption peaks at 540 and 576 nm and an absorption valley at 560 nm when PO2 is higher than 100 mm Hg. The two high absorption peaks decrease gradually with a decrease in PO2, whereas the absorption valley at 560 nm increases. When PO2 decreases to approximately 0 mm Hg, the two high absorption peaks disappear completely, while the absorption valley has a hypochromic shift (8 to 10 nm) and forms a specific high absorption peak at approximately 550 nm. The same phenomena can be observed in visible reflectance spectra of finger-tip microcirculation. Specific changes in extinction coefficient and absorption spectra of Hb occur along with variations in PO2, which could be used to explain pathological changes caused by tissue hypoxia and for early detection of oxygen deficiency diseases in clinical monitoring.

Room-Temperature Coherent Optical Phonon in 2D Electronic Spectra of CH₃NH₃PbI₃ Perovskite as a Possible Cooling Bottleneck

Energy Technology Data Exchange (ETDEWEB)

Monahan, Daniele M. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States); Guo, Liang [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States); Lin, Jia [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States); Dou, Letian [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States); Yang, Peidong [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States); Fleming, Graham R. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoSciences Inst. at Berkeley, Berkeley, CA (United States)

2017-06-29

A hot phonon bottleneck may be responsible for slow hot carrier cooling in methylammonium lead iodide hybrid perovskite, creating the potential for more efficient hot carrier photovoltaics. In room-temperature 2D electronic spectra near the band edge, we observe in this paper amplitude oscillations due to a remarkably long lived 0.9 THz coherent phonon population at room temperature. This phonon (or set of phonons) is assigned to angular distortions of the Pb–I lattice, not coupled to cation rotations. The strong coupling between the electronic transition and the 0.9 THz mode(s), together with relative isolation from other phonon modes, makes it likely to cause a phonon bottleneck. Finally, the pump frequency resolution of the 2D spectra also enables independent observation of photoinduced absorptions and bleaches independently and confirms that features due to band gap renormalization are longer-lived than in transient absorption spectra.

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

Science.gov (United States)

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

2017-03-01

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

Spectral wave analysis at the mesopause from SCIAMACHY airglow data compared to SABER temperature spectra

Directory of Open Access Journals (Sweden)

M. Ern

2009-01-01

Full Text Available Space-time spectral analysis of satellite data is an important method to derive a synoptic picture of the atmosphere from measurements sampled asynoptically by satellite instruments. In addition, it serves as a powerful tool to identify and separate different wave modes in the atmospheric data. In our work we present space-time spectral analyses of chemical heating rates derived from Scanning Imaging Absorption SpectroMeter for Atmospheric CHartographY (SCIAMACHY hydroxyl nightglow emission measurements onboard Envisat for the years 2002–2006 at mesopause heights.

Since SCIAMACHY nightglow hydroxyl emission measurements are restricted to the ascending (nighttime part of the satellite orbit, our analysis also includes temperature spectra derived from 15 μm CO₂ emissions measured by the Sounding of the Atmosphere using Broadband Emission Radiometry (SABER instrument. SABER offers better temporal and spatial coverage (daytime and night-time values of temperature and a more regular sampling grid. Therefore SABER spectra also contain information about higher frequency waves.

Comparison of SCIAMACHY and SABER results shows that SCIAMACHY, in spite of its observational restrictions, provides valuable information on most of the wave modes present in the mesopause region. The main differences between wave spectra obtained from these sensors can be attributed to the differences in their sampling patterns.

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

DEFF Research Database (Denmark)

Hashikawa, Y; Kawasaki, M; Waterland, RL

2004-01-01

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

Substitution effects on the absorption spectra of nitrophenolate isomers.

Science.gov (United States)

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.

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

Science.gov (United States)

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.

In vivo determination of the absorption and scattering spectra of the human prostate during photodynamic therapy

Science.gov (United States)

Finlay, Jarod C.; Zhu, Timothy C.; Dimofte, Andreea; Stripp, Diana C. H.; Malkowicz, S. B.; Whittington, Richard; Miles, Jeremy; Glatstein, Eli; Hahn, Stephen M.

2004-06-01

A continuing challenge in photodynamic therapy is the accurate in vivo determination of the optical properties of the tissue being treated. We have developed a method for characterizing the absorption and scattering spectra of prostate tissue undergoing PDT treatment. Our current prostate treatment protocol involves interstitial illumination of the organ via cylindrical diffusing optical fibers (CDFs) inserted into the prostate through clear catheters. We employ one of these catheters to insert an isotropic white light point source into the prostate. An isotropic detection fiber connected to a spectrograph is inserted into a second catheter a known distance away. The detector is moved along the catheter by a computer-controlled step motor, acquiring diffuse light spectra at 2 mm intervals along its path. We model the fluence rate as a function of wavelength and distance along the detector"s path using an infinite medium diffusion theory model whose free parameters are the absorption coefficient μa at each wavelength and two variables A and b which characterize the reduced scattering spectrum of the form μ"s = Aλ-b. We analyze our spectroscopic data using a nonlinear fitting algorithm to determine A, b, and μa at each wavelength independently; no prior knowledge of the absorption spectrum or of the sample"s constituent absorbers is required. We have tested this method in tissue simulating phantoms composed of intralipid and the photosensitizer motexafin lutetium (MLu). The MLu absorption spectrum recovered from the phantoms agrees with that measured in clear solution, and μa at the MLu absorption peak varies linearly with concentration. The ´"s spectrum reported by the fit is in agreement with the known scattering coefficient of intralipid. We have applied this algorithm to spectroscopic data from human patients sensitized with MLu (2 mg kg-1) acquired before and after PDT. Before PDT, the absorption spectra we measure include the characteristic MLu absorption

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

Science.gov (United States)

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.

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

DEFF Research Database (Denmark)

Nielsen, O.J.; Sehested, J.; Langer, S.

1995-01-01

Alkyl, (CH3)(3)COC(CH3)(2)CH2, and alkyl peroxy, (CH3)(3)COC(CH3)(2)CH2O2, radicals from di-tert-butyl ether (DTBE), have been studied in the gas phase at 296 K. A pulse radiolysis UV absorption technique was used to measure the spectra and kinetics. Absorption cross sections were quantified over...

High-resolution absorption measurements of NH₃ at high temperatures: 500–2100cm⁻¹

DEFF Research Database (Denmark)

Barton, Emma J.; Yurchenko, Sergei N.; Tennyson, Jonathan

2015-01-01

High-resolution absorption spectra of NH3 in the region 500–2100 cm -1 at temperatures up to1027 1C and approximately atmospheric pressure (1013±20 mbar) are measured. NH3 concentrations of 1000 ppm,0.5% and 1% in volume fraction were used in the measurements. Spectra are recorded in high tempera...... to a variational line list, BYTe, and experimental energy levels determined using the MARVEL procedure. Approximately 2000 lines have been assigned, of which 851are newly assigned to mainly hot bands involving vibrational states as high as v2=5....

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

Energy Technology Data Exchange (ETDEWEB)

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

2003-06-09

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

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

Directory of Open Access Journals (Sweden)

Drmanić Saša Ž.

2013-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

Vorwerk, Christian [Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, European Theoretical Spectroscopy; Hartmann, Claudia [Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 14109 Berlin, Germany; Cocchi, Caterina [Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, European Theoretical Spectroscopy; Sadoughi, Golnaz [Clarendon Laboratory, Department of Physics, University of Oxford, Oxford OX1 3PU, United Kingdom; Habisreutinger, Severin N. [Clarendon Laboratory, Department of Physics, University of Oxford, Oxford OX1 3PU, United Kingdom; Chemistry and Nanoscience Center, National Renewable Energy Laboratory (NREL), Golden, Colorado, United States; Félix, Roberto [Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 14109 Berlin, Germany; Wilks, Regan G. [Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 14109 Berlin, Germany; Energy Materials In-Situ Laboratory Berlin (EMIL), Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 12489 Berlin, Germany; Snaith, Henry J. [Clarendon Laboratory, Department of Physics, University of Oxford, Oxford OX1 3PU, United Kingdom; Bär, Marcus [Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 14109 Berlin, Germany; Energy Materials In-Situ Laboratory Berlin (EMIL), Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 12489 Berlin, Germany; Draxl, Claudia [Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, European Theoretical Spectroscopy

2018-03-23

In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L3 and the Pb M5 edges of the methylammonium lead iodide (MAPbI3) hybrid inorganic-organic perovskite and its binary phase PbI2. 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 MAPbI3 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.

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

International Nuclear Information System (INIS)

Albrecht, Stefan

1999-01-01

A method for the inclusion of self-energy and excitonic effects in first-principle calculations of absorption spectra, within the state-of-the-art plane wave pseudopotential approach, is presented. Starting from a ground state calculation, using density functional theory (DFT) in the local density approximation (LDA), we correct the exchange-correlation potential of DFT-LDA with the self-energy applying Hedin's GW approximation to obtain the physical quasiparticles states. The electron-hole interaction is treated solving an effective two-particle equation, which we derive from Hedin's coupled integral equations, leading to the fundamental Bethe-Salpeter equation in an intermediate step. The interaction kernel contains the screened electron-hole Coulomb interaction and the electron-hole exchange effects, which reflect the microscopic structure of the system and are thus also called local-field effects. We obtain the excitonic eigenstates through diagonalization. This allows us a detailed analysis of the optical properties. The application of symmetry properties enables us to reduce the size of the two-particle Hamiltonian matrix, thus minimizing the computational effort. We apply our method to silicon, diamond, lithium oxide and the sodium tetramer. Good agreement with experiment is obtained for the absorption spectra of Si and diamond, the static dielectric constant of diamond, and for the onset of optical absorption of Li 2 O due to discrete bound excitons. We discuss various approximations of our method and show the strong mixing of independent particle transitions to a bound excitonic state in the Na 4 cluster. The influence of ground state calculations on optical spectra is investigated under particular consideration of the pseudopotential generation and we discuss the use of different Brillouin zone point sampling schemes for spectral calculations. (author) [fr

In situ gas temperature measurements by UV-absorption spectroscopy

DEFF Research Database (Denmark)

Fateev, Alexander; Clausen, Sønnik

2009-01-01

The absorption spectrum of the NO A(2)Sigma(+) uniform and stable gas temperatures over a 0.533 m path....... The accuracy of both methods is discussed. Validation of the classical Lambert-Beer law has been demonstrated at NO concentrations up to 500 ppm and gas temperatures up to 1,500 degrees C over an optical absorption path length of 0.533 m....

Many-body effects on the x-ray spectra of metals

International Nuclear Information System (INIS)

Satpathy, S.S.

1982-01-01

The effects of band structure, of a solid surface, of temperature, and of disorder on the many-electron x-ray spectra of metals are evaluated in a change-of-mean-field approximation using a one-dimensional nearest-neighbor tight-binding model of a metal. The x-ray spectral shapes are determined by both the band structure and the final-state interactions. The effect of the band being non-free-electron-like is not felt at the x-ray threshold, but away from it such effects are noticeable. When the core hole is created at the surface, the spectra at the edge exhibit a Nozieres-de Dominicis-type singularity with the appropriate surface phase-shifts. At energies away from the edge, the one-particle effects are prominent with the x-ray emission and absorption spectra closely reflecting the local one-electron density of states. The recoil spectrum of a Fermi sea at a non-zero temperature has less asymmetry than the zero-temperature case. It was found that at ordinary temperatures the reduction of the asymmetry due to the thermal distribution of one-electron states is not very significant. Finally, using a one-dimensional Anderson model, the effect of lattice disorder on the x-ray absorption spectra is studied for the first time. There are two effects: (1) the strong infrared divergence peak is gradually quenched as disorder is increased, and (2) the threshold is broadened because the threshold energies for absorption at different sites in the crystal depend on the varying local lattice environment. It is proposed that the x-ray spectra may be useful as a tool for studying the degree of electron localization in disordered many-electron systems

Two-phonon absorption spectra and lattice vibration anisotropy in HfS2

International Nuclear Information System (INIS)

Riede, V.; Neumann, H.; Sobotta, H.

1983-01-01

The infrared absorption spectra for E-vector perpendicular to c-vector in the two-phonon combination mode range is measured and analysed in order to get additional information about the A/sub 2u/ mode frequencies in HfS 2 . The lattice vibrational properties have been analysed in terms of the polarizable ion model. This model accounts for the long-range Coulomb terms of the charge and the static dipole induced by the structural anisotropy at each anion site

Collision-Induced Infrared Absorption by Hydrogen-Helium gas mixtures at Thousands of Kelvin

Science.gov (United States)

Abel, Martin; Frommhold, Lothar; Li, Xiaoping; Hunt, Katharine L. C.

2010-10-01

The interaction-induced absorption by collisional pairs of H2 molecules is an important opacity source in the atmospheres of the outer planets and cool stars ^[1]. The emission spectra of cool white dwarf stars differ significantly in the infrared from the expected blackbody spectra of their cores, which is largely due to absorption by collisional H2--H2, H2--He, and H2--H complexes in the stellar atmospheres. Using quantum-chemical methods we compute the atmospheric absorption from hundreds to thousands of kelvin ^[2]. Laboratory measurements of interaction-induced absorption spectra by H2 pairs exist only at room temperature and below. We show that our results reproduce these measurements closely ^[2], so that our computational data permit reliable modeling of stellar atmosphere opacities even for the higher temperatures ^[2]. [1] L. Frommhold, Collision-Induced Absorption in Gases, Cambridge University Press, Cambridge, New York, 1993 and 2006 [2] Xiaoping Li, Katharine L. C. Hunt, Fei Wang, Martin Abel, and Lothar Frommhold, ``Collision-Induced Infrared Absorption by Molecular Hydrogen Pairs at Thousands of Kelvin'', International Journal of Spectroscopy, vol. 2010, Article ID 371201, 11 pages, 2010. doi: 10.1155/2010/371201

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

DEFF Research Database (Denmark)

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

2017-01-01

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

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

Science.gov (United States)

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.

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

Science.gov (United States)

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%.

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

Energy Technology Data Exchange (ETDEWEB)

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

2010-03-11

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

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

Science.gov (United States)

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.

Molecular dynamics simulation and TDDFT study of the structures and UV-vis absorption spectra of MCT-β-CD and its inclusion complexes.

Science.gov (United States)

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.

Absorption solar cooling systems using optimal driving temperatures

International Nuclear Information System (INIS)

Lecuona, Antonio; Ventas, Rubén; Vereda, Ciro; López, Ricardo

2015-01-01

The optimum instantaneous driving temperature of a solar cooling facility is determined along a day. The chillers compared use single effect cycles working with NH 3 /LiNO 3 , either conventional or hybridised by incorporating a low pressure booster compressor. Their performances are compared with a H 2 O/LiBr single effect absorption chiller as part of the same solar system. The results of a detailed thermodynamic cycle for the absorption chillers allow synthesizing them in a modified characteristic temperature difference model. The day accumulated solar cold production is determined using this optimum temperature during two sunny days in mid-July and mid-September, located in Madrid, Spain. The work shows the influences of operational variables and a striking result: selection of a time-constant temperature during all the day does not necessarily imply a substantial loss, being the temperature chosen a key parameter. The results indicate that the NH 3 /LiNO 3 option with no boosting offers a smaller production above-zero Celsius degrees temperatures, but does not require higher hot water driving temperatures than H 2 O/LiBr. The boosted cycle offers superior performance. Some operational details are discussed. - Highlights: • Instantaneous optimum driving temperature t g,op for solar cooling in Madrid. • 3 absorption cycles tested: H 2 O/LiBr and NH 3 /LiNO 3 single effect and hybrid. • The t g,op of the hybrid cycle is 16 °C lower than both single effect cycles. • The best fixed driving temperature can reach almost the same behaviour than t g,op

Continuum and discrete pulsed cavity ring down laser absorption spectra of Br2 vapor.

Science.gov (United States)

Sharma, Ramesh C; Huang, Hong-Yi; Chuang, Wang-Ting; Lin, King-Chuen

2005-07-01

The absorption cross-sections at room temperature are reported for the first time, of Br2 vapor in overlapping bound-free and bound-bound transition of A(3)pi1u Br2. We obtained discrete absorption cross-section in the rotational structure, the continuum absorption cross-sections, and were also able to measure the absorption cross-section in separate contribution of A(3)pi1u Br2. The absorption cross-sections are increasing with increasing excitation energy in the wavelength region 510-535 nm.

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

CERN Document Server

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

1999-01-01

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

Temperature dependent analysis of three classes of fluorescence spectra from p-6P nanofiber films

DEFF Research Database (Denmark)

Balzer, F.; Pogantsch, Alexander; Rubahn, Horst-Günter

2009-01-01

devices, given that the spectra are reproducible for varying surface temperatures. A detailed investigation as a function of surface temperature variation from 300 to 30 K reveals three classes of spectra: (a) spectra with well resolved excitonic peaks, which shift 35meV to the blue with decreasing...... temperature, (b) similar spectra with an additional intermediate broadening around 150 K, and (c) excitonic spectra similar to (b), but with a green defect emission band. Quantitative fitting of type (a) spectra results in an  exciton–phonon coupling factor of 80 ± 10meV and an average phonon temperature of Θ...... = 670 ± 70 K. The Huang–Rhys factor decreases linearly from 1.2 at 300 K to 1.0 at 30 K. Fitting of type (b) spectra reveals that the apparent intermediate temperature broadening is due to additional fluorescence peaks, the relative importance of which increasing with decreasing temperature....

Experimental and theoretical study of electronic structure of aluminum in extreme conditions with X-ray absorption spectroscopy

International Nuclear Information System (INIS)

Festa, Floriane

2013-01-01

Matter in extreme conditions belongs to Warm Dense Matter regime which lays between dense plasma regime and condensed matter. This regime is still not well known, indeed it is very complex to generate such plasma in the laboratory to get experimental data and validate models. The goal of this thesis is to study electronic structure of aluminum in extreme conditions with X-ray absorption spectroscopy. Experimentally aluminum has reached high densities and high temperatures, up to now unexplored. An X-ray source has also been generated to probe highly compressed aluminum. Two spectrometers have recorded aluminum absorption spectra and aluminum density and temperature conditions have been deduced thanks to optical diagnostics. Experimental spectra have been compared to ab initio spectra, calculated in the same conditions. The theoretical goal was to validate the calculation method in high densities and high temperatures regime with the study of K-edge absorption modifications. We also used absorption spectra to study the metal-non metal transition which takes place at low density (density ≤ solid density). This transition could be study with electronic structure modifications of the system. (author) [fr

Water vapor absorption spectra of the upper atmosphere /45-185 per cm/

Science.gov (United States)

Augason, G. C.; Mord, A. J.; Witteborn, F. C.; Erickson, E. F.; Swift, C. D.; Caroff, L. J.; Kunz, L. W.

1975-01-01

The far IR nighttime absorption spectrum of the earth's atmosphere above 14 km is determined from observations of the bright moon. The spectra were obtained using a Michelson interferometer attached to a 30-cm telescope aboard a high-altitude jet aircraft. Comparison with a single-layer model atmosphere implies a vertical column of 3.4 plus or minus 0.4 microns of precipitable water on 30 August 1971 and 2.4 plus or minus 0.3 microns of precipitable water on 6 January 1972.-

A novel fiber-optic temperature sensor based on high temperature-dependent optical properties of ZnO film on sapphire fiber-ending

International Nuclear Information System (INIS)

Cai Pinggen; Zhen Dong; Xu Xiaojun; Liu Yulin; Chen Naibo; Wei Gaorao; Sui Chenghua

2010-01-01

We report the growth of high-quality thin films of ZnO via an electron-beam evaporation technique. Studies of the transmittance spectra have revealed a sharp optical absorption edge and a significant redshift. After annealing at 673 K, the ZnO films again demonstrated a sharp absorption edge in a manner similar to the as-deposited samples. This illustrates the excellent thermal stability of the thin films and, as such, demonstrates their potential as fiber-optic temperature sensors. Utilizing the influence of optical absorption spectra at different temperatures, a novel fiber-optic temperature sensor based on this material has been designed and tested. This technique could offer a simple, robust and cost-effective method to be used in high temperature sensing applications.

Solvated electrons at elevated temperatures in different alcohols: Temperature and molecular structure effects

Energy Technology Data Exchange (ETDEWEB)

Yan, Yu [Department of Nuclear Engineering and Management, Graduate School of Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656 (Japan); Lin, Mingzhang [Nuclear Science and Engineering Directorate, Japan Atomic Energy Agency, 2-4 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1195 (Japan); Katsumura, Yosuke, E-mail: katsu@n.t.u-tokyo.ac.j [Department of Nuclear Engineering and Management, Graduate School of Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656 (Japan); Nuclear Professional School, Graduate School of Engineering, University of Tokyo, 2-22 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1188 (Japan); Fu, Haiying; Muroya, Yusa [Nuclear Professional School, Graduate School of Engineering, University of Tokyo, 2-22 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1188 (Japan)

2010-12-15

The absorption spectra of solvated electrons in pentanol, hexanol and octanol are measured from 22 to 200, 22 to 175 and 50 to150 {sup o}C, respectively, at a fixed pressure of 15 MPa, using nanosecond pulse radiolysis technique. The results show that the peak positions of the absorption spectra have a red-shift (shift to longer wavelengths) as temperature increases, similar to water and other alcohols. Including the above mentioned data, a compilation of currently available experimental data on the energy of absorption maximum (E{sub max}) of solvated electrons changed with temperature in monohydric alcohols, diols and triol is presented. E{sub max} of solvated electron is larger in those alcohols that have more OH groups at all the temperatures. The molecular structure effect, including OH numbers, OH position and carbon chain length, is investigated. For the primary alcohols with same OH group number and position, the temperature coefficient increases with increase in chain length. For the alcohols with same chain length and OH numbers, temperature coefficient is larger for the symmetric alcohols than the asymmetric ones.

A comparison of the modulated microwave absorption spectra of ceramic and powdered YBa2Cu3O7-δ samples

International Nuclear Information System (INIS)

Rubins, R.S.; Hutton, S.L.; Drumheller, J.E.; Jeong, D.Y.; Black, T.D.

1990-01-01

Flux trapping in the 9.3 GHz modulated microwave absorption spectra observed near 4 K from ceramic and powdered ceramic specimens of two separately prepared YBa 2 Cu 3 O 7-δ samples has been used to separate the intergranular and intragranular contributions to the spectra. In the denser, glassy sample, a broad absorption with a peak near 400 Oe for forward sweeps was observed with appreciable intensity after the maximum flux was trapped. This spectrum is attributed to intergranular junctions, since its relative intensity was reduced on powdering and suspending in wax. In the less dense, more uniform sample, the latter spectrum was appreciably weaker in both ceramic and powder. Both types of junction appear to contribute to the narrow low-field absorption which was observed after zero field cooling in all the samples

Infrared absorption spectra of selenate compounds of indium (3)

International Nuclear Information System (INIS)

Kharitonov, Yu.Ya.; Kadoshnikova, N.V.; Tananaev, I.V.

1979-01-01

Obtained and discussed are infrared absorption spectra (400-4000 cm -1 ) of the following indium selenates: In 2 (SeO 4 ) 3 x5H 2 O, In 2 (SeO 4 ) 3 x9H 2 O, NaIn(SeO 4 ) 2 x6H 2 O, NaIn(SeO 4 ) 2 xH 2 O, MIn(SeO 4 ) 2 x4H 2 O (M=NH 4 , K, Rb), CsIn(SeO 4 ) 2 x2H 2 O, Na 3 In(SeO 4 ) 3 x7H 2 O, MIn(SeO 4 ) 2 (M=NH 4 , Na, K, Rb, Cs), M 2 InOH(SeO 4 ) 2 xyH 2 O (M=NH 4 , Na, K, Rb) and K 2 InOD(SeO 4 ) 2 xyD 2 O

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

Science.gov (United States)

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…

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

Science.gov (United States)

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

2012-06-01

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

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

Science.gov (United States)

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).

Donor-related optical absorption spectra in GaAs-(Ga,Al)As quantum wells: hydrostatic pressure effects

International Nuclear Information System (INIS)

Lopez, S.Y.; Duque, C.A.; Porras-Montenegro, N.

2004-01-01

Full text: Donor-related optical-absorption spectra for GaAs-(Ga,Al)As quantum wells under hydrostatic pressure are investigated. A variational procedure in the e effective-mass approximation is used in order to obtain binding energies and wave functions. As a general feature, we observe that the binding energy increases with the pressure and with the decreasing of the width of the well. The pressure-related Γ-X crossover has been taken into account in the whole calculation. For the low-pressure regime we observe a linear binding energy behavior, whereas for high pressure the main effect associated with the height of the barrier is the bending of the binding energy curves towards smaller values. Two special structures in the density of impurity states and in the donor-related optical-absorption spectra are observed: an edge associated with transitions involving impurities at the center of the well and a peak associated with transitions related to impurities at the edges of the quantum well. Also, we observe shifts to higher energies of the density of impurity states as a function of the binding energy, as well as changes in the intensity with a red shift of the absorption effect with the hydrostatic pressure. (author)

Temperature-dependent absorption cross sections for hydrogen peroxide vapor

Science.gov (United States)

Nicovich, J. M.; Wine, P. H.

1988-01-01

Relative absorption cross sections for hydrogen peroxide vapor were measured over the temperature ranges 285-381 K for lambda = 230 nm-295 nm and 300-381 K for lambda = 193 nm-350 nm. The well established 298 K cross sections at 202.6 and 228.8 nm were used as an absolute calibration. A significant temperature dependence was observed at the important tropospheric photolysis wavelengths lambda over 300 nm. Measured cross sections were extrapolated to lower temperatures, using a simple model which attributes the observed temperature dependence to enhanced absorption by molecules possessing one quantum of O-O stretch vibrational excitation. Upper tropospheric photodissociation rates calculated using the extrapolated cross sections are about 25 percent lower than those calculated using currently recommended 298 K cross sections.

Far-infrared spectra of acetanilide revisited

Science.gov (United States)

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.

Electronic absorption spectrum of copper-doped magnesium potassium phosphate hexahydrate

Science.gov (United States)

Rao, S. N.; Sivaprasad, P.; Reddy, Y. P.; Rao, P. S.

1992-04-01

The optical absorption and EPR spectra of magnesium potassium phosphate hexahydrate (MPPH) doped with copper ions are recorded both at room and liquid nitrogen temperatures. The spectrum is characteristic of Cu2+ in tetragonal symmetry. The spin-Hamiltonian parameters and molecular orbital coefficients are evaluated. A correlation between EPR and optical absorption studies is drawn.

Gas-Phase Infrared Spectra of Vinyl Selenol and Vinyl Tellurol

Science.gov (United States)

Benidar, Abdessamad; Khater, Brahim; Guillemin, Jean-Claude; Gámez, José A.; Yáñez, Manuel

2009-10-01

The infrared spectra (3500-500 cm-1) of gaseous vinyl selenol and vinyl tellurol have been recorded at 0.1 cm-1 resolution. For the latter the spectra were obtained at room temperature, but for the former a temperature of -40 °C was required because of the chemical instability of vinyl selenol at room temperature. To compensate the very weak vapor pressure of vinyl tellurol at room temperature, a long optical path up to 136 m was necessary to record its spectrum. B3LYP density functional theory (DFT) calculations have been performed to assign the different absorption bands. Since an unambiguous assignment of the absorption bands requires a precise knowledge on the relative abundance of the syn and gauche rotamers of these compounds, their relative energies and their anharmonic vibrational frequencies were obtained using a very extended Def2-QZVP basis set. Two rotamers, the syn, which is planar, and a nonplanar gauche, were found to be local minima for both compounds. The gauche rotamer presents two degenerate conformers, which differ by the position of the SeH (TeH) hydrogen atom above or below the molecular plane. Our theoretical results are in good agreement with the main features of the experimental spectra. Fundamental bands and some combination bands of vinyl selenol and vinyl tellurol were assigned and compared with those of vinyl alcohol and vinyl thiol, whose spectra had been reported previously in the literature.

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

NARCIS (Netherlands)

GOEDKOOP, JB; THOLE, BT; VANDERLAAN, G; SAWATZKY, GA; DEGROOT, FMF; FUGGLE, JC; de Groot, Frank|info:eu-repo/dai/nl/08747610X

1988-01-01

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

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

Directory of Open Access Journals (Sweden)

Puhong Wen

2012-01-01

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

Fourier Transform Infrared Absorption Spectroscopy for Quantitative Analysis of Gas Mixtures at Low Temperatures for Homeland Security Applications.

Science.gov (United States)

Meier, D C; Benkstein, K D; Hurst, W S; Chu, P M

2017-05-01

Performance standard specifications for point chemical vapor detectors are established in ASTM E 2885-13 and ASTM E 2933-13. The performance evaluation of the detectors requires the accurate delivery of known concentrations of the chemical target to the system under test. Referee methods enable the analyte test concentration and associated uncertainties in the analyte test concentration to be validated by independent analysis, which is especially important for reactive analytes. This work extends the capability of a previously demonstrated method for using Fourier transform infrared (FT-IR) absorption spectroscopy for quantitatively evaluating the composition of vapor streams containing hazardous materials at Acute Exposure Guideline Levels (AEGL) to include test conditions colder than laboratory ambient temperatures. The described method covers the use of primary reference spectra to establish analyte concentrations, the generation of secondary reference spectra suitable for measuring analyte concentrations under specified testing environments, and the use of additional reference spectra and spectral profile strategies to mitigate the uncertainties due to impurities and water condensation within the low-temperature (7 °C, -5 °C) test cell. Important benefits of this approach include verification of the test analyte concentration with characterized uncertainties by in situ measurements co-located with the detector under test, near-real-time feedback, and broad applicability to toxic industrial chemicals.

Sound absorption of low-temperature reusable surface insulation candidate materials

Science.gov (United States)

Johnston, J. D.

1974-01-01

Sound absorption data from tests of four candidate low-temperature reusable surface insulation materials are presented. Limitations on the use of the data are discussed, conclusions concerning the effective absorption of the materials are drawn, and the relative significance to Vibration and Acoustic Test Facility test planning of the absorption of each material is assessed.

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

Science.gov (United States)

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.

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

Science.gov (United States)

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) 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.

Collision-Induced Infrared Absorption by Molecular Hydrogen Pairs at Thousands of Kelvin

Directory of Open Access Journals (Sweden)

Xiaoping Li

2010-01-01

Full Text Available Collision-induced absorption by hydrogen and helium in the stellar atmospheres of cool white dwarfs causes the emission spectra to differ significantly from the expected blackbody spectra of the cores. For detailed modeling of radiative processes at temperatures up to 7000 K, the existing H2–H2 induced dipole and potential energy surfaces of high quality must be supplemented by calculations with the H2 bonds stretched or compressed far from the equilibrium length. In this work, we describe new dipole and energy surfaces, based on more than 20 000 ab initio calculations for H2–H2. Our results agree well with previous ab initio work (where those data exist; the calculated rototranslational absorption spectrum at 297.5 K matches experiment similarly well. We further report the calculated absorption spectra of H2–H2 for frequencies from the far infrared to 20 000 cm−1, at temperatures of 600 K, 1000 K, and 2000 K, for which there are no experimental data.

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

Science.gov (United States)

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…

Atmospheric pressure and temperature profiling using near IR differential absorption lidar

Science.gov (United States)

Korb, C. L.; Schwemmer, G. K.; Dombrowski, M.; Weng, C. Y.

1983-01-01

The present investigation is concerned with differential absorption lidar techniques for remotely measuring the atmospheric temperature and pressure profile, surface pressure, and cloud top pressure-height. The procedure used in determining the pressure is based on the conduction of high-resolution measurements of absorption in the wings of lines in the oxygen A band. Absorption with respect to these areas is highly pressure sensitive in connection with the mechanism of collisional line broadening. The method of temperature measurement utilizes a determination of the absorption at the center of a selected line in the oxygen A band which originates from a quantum state with high ground state energy.

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

International Nuclear Information System (INIS)

Rubins, R.S.; Hutton, S.L.; Ravindran, K.; Subbaraman, K.; Drumheller, J.E.

1997-01-01

Modulated microwave absorption (MMA) spectra from Josephson junction formations on a scratched Nb wire have been studied at 9.3 GHz and 4 K. The peak-to-peak separation, δH of the Josephson lines was found to vary linearly with P 1/2 , where P is the applied microwave power, in contrast to a recent interpretation of junction formation in pressed lead pieces by Rubins, Drumheller, and Trybula. The interpretation of the MMA data on Nb are given in terms of the theory of Vichery, Beuneu, and Lejay for superconducting loops containing weak links. copyright 1997 The American Physical Society

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

International Nuclear Information System (INIS)

Alnawaf, Hani; Cheung, Tsang; Butson, Martin J.; Yu, Peter K.N.

2010-01-01

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

Plastocyanin conformation: an analysis of its near ultraviolet absorption and circular dichroic spectra

International Nuclear Information System (INIS)

Draheim, J.E.; Anderson, G.P.; Duane, J.W.; Gross, E.L.

1986-01-01

The near-ultraviolet absorption and circular dichroic spectra of plastocyanin are dependent upon the redox state, solution pH, and ammonium sulfate concentration. This dependency was observed in plastocyanin isolated from spinach, poplar, and lettuce. Removal of the copper atom also perturbed the near-ultraviolet spectra. Upon reduction there are increases in both extinction and ellipticity at 252 nm. Further increases at 252 nm were observed upon formation of apo plastocyanin eliminating charge transfer transitions as the cause. The spectral changes in the near-ultraviolet imply a flexible tertiary conformation for plastocyanin. There are at least two charge transfer transitions at ∼295-340 nm. One of these transitions is sensitive to low pH's and is attributed to the His 87 copper ligand. The redox state dependent changes observed in the near-ultraviolet spectra of plastocyanin are attenuated either by decreasing the pH to 5 or by increasing the ammonium sulfate concentration to 2.7 M. This attenuation cannot be easily explained by simple charge screening. Hydrophobic interactions probably play an important role in this phenomenon. The pH and redox state dependent conformational changes may play an important role in regulating electron transport

The P K-near edge absorption spectra of phosphates

Science.gov (United States)

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.

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

Science.gov (United States)

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.

Computation of Collision-Induced Absorption by Simple Molecular Complexes, for Astrophysical Applications

Science.gov (United States)

Abel, Martin; Frommhold, Lothar; Li, Xiaoping; Hunt, Katharine L. C.

2012-06-01

The interaction-induced absorption by collisional pairs of H{_2} molecules is an important opacity source in the atmospheres of various types of planets and cool stars, such as late stars, low-mass stars, brown dwarfs, cool white dwarf stars, the ambers of the smaller, burnt out main sequence stars, exoplanets, etc., and therefore of special astronomical interest The emission spectra of cool white dwarf stars differ significantly in the infrared from the expected blackbody spectra of their cores, which is largely due to absorption by collisional H{_2}-H{_2}, H{_2}-He, and H{_2}-H complexes in the stellar atmospheres. Using quantum-chemical methods we compute the atmospheric absorption from hundreds to thousands of kelvin. Laboratory measurements of interaction-induced absorption spectra by H{_2} pairs exist only at room temperature and below. We show that our results reproduce these measurements closely, so that our computational data permit reliable modeling of stellar atmosphere opacities even for the higher temperatures. First results for H_2-He complexes have already been applied to astrophysical models have shown great improvements in these models. L. Frommhold, Collision-Induced Absorption in Gases, Cambridge University Press, Cambridge, New York, 1993 and 2006 X. Li, K. L. C. Hunt, F. Wang, M. Abel, and L. Frommhold, Collision-Induced Infrared Absorption by Molecular Hydrogen Pairs at Thousands of Kelvin, Int. J. of Spect., vol. 2010, Article ID 371201, 11 pages, 2010. doi: 10.1155/2010/371201 M. Abel, L. Frommhold, X. Li, and K. L. C. Hunt, Collision-induced absorption by H{_2} pairs: From hundreds to thousands of Kelvin, J. Phys. Chem. A, 115, 6805-6812, 2011} L. Frommhold, M. Abel, F. Wang, M. Gustafsson, X. Li, and K. L. C. Hunt, "Infrared atmospheric emission and absorption by simple molecular complexes, from first principles", Mol. Phys. 108, 2265, 2010 M. Abel, L. Frommhold, X. Li, and K. L. C. Hunt, Infrared absorption by collisional H_2-He complexes

Absorption spectra of adenocarcinoma and squamous cell carcinoma cervical tissues

Science.gov (United States)

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.

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

Institute of Scientific and Technical Information of China (English)

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

2008-01-01

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

Alkali-Responsive Absorption Spectra and Third-Order Optical Nonlinearities of Imino Squaramides

International Nuclear Information System (INIS)

Li Zhong-Yu; Xu Song; Zhou Xin-Yu; Zhang Fu-Shi

2012-01-01

Third-order optical nonlinearities and dynamic responses of two imino squaramides under neutral and base conditions were studied using the femtosecond degenerate four-wave mixing technique at 800 nm. Ultrafast optical responses have been observed and the magnitude of the second-order hyperpolarizabilities of the squaramides has been measured to be as large as 10 −31 esu. The absorption spectra, color of solution, and third-order optical nonlinearities of two imino squaramides change with the addition of sodium hydroxide. The γ value under the base condition for each dye is approximately 1.25 times larger than that under neutral conditions. (fundamental areas of phenomenology(including applications))

Computer simulation of molecular absorption spectra for asymmetric top molecules

International Nuclear Information System (INIS)

Bende, A.; Tosa, V.; Cosma, V.

2001-01-01

The effective Hamiltonian formalism has been used to develop a model for infrared multiple-photon absorption (IRMPA) process in asymmetric top molecules. Assuming a collisionless regime, the interaction between the molecule and laser field can be described by the time-dependent Schroedinger equation. By using the rotating wave approximation and Laplace transformation, the time-dependent problem reduces to a time-independent eigen problem for an effective Hamiltonian which can be solved only numerically for a real vibrational-rotational structure of polyatomic molecule. The vibrational-rotational structure is assumed to be an anharmonic oscillator coupled to an asymmetric rigid rotor. The main assumptions taken into account for this model are the following: (1) the excitation is coherent, i.e. the collision (if present during the laser pulse) does not influence the excitation; (2) the excitation starts from the ground state and is near resonant to a normal mode, thus, the rotating wave approximation can be applied; (3) after absorbing N photons the vibrational energy of the excited mode leak into a quasicontinuum; (4) the thermal population of the ground state is given by the Maxwell-Boltzmann distribution law. The energy levels of the asymmetric top molecules cannot be represented by an explicit formula analogous to that for the symmetric top, according to quantum mechanics, but we can consider it a deviation from the prolate or oblate case of the symmetric top, and we can find in the same manner the selection rules of the asymmetric case using the selection rules for the symmetric case. The infrared bands of asymmetric top molecules are not resolved, but if the dispersion used is not too small, so that the envelopes of the bands can be distinguished from simple maxima, it is possible to draw conclusions as to the type of the bands. In this case, the simulation of the absorption spectra can give us some important information about the types of these bands. In

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-08-07

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

Particulate absorption properties in the Red Sea from hyperspectral particulate absorption spectra

KAUST Repository

Tiwari, Surya Prakash

2018-03-16

This paper aims to describe the variability of particulate absorption properties using a unique hyperspectral dataset collected in the Red Sea as part of the TARA Oceans expedition. The absorption contributions by phytoplankton (aph) and non-algal particles (aNAP) to the total particulate absorption coefficients are determined using a numerical decomposition method (NDM). The NDM is validated by comparing the NDM derived values of aph and aNAP with simulated values of aph and aNAP are found to be in excellent agreement for the selected wavelengths (i.e., 443, 490, 555, and 676nm) with high correlation coefficient (R2), low root mean square error (RMSE), mean relative error (MRE), and with a slope close to unity. Further analyses showed that the total particulate absorption coefficients (i.e., ap(443)average = 0.01995m−1) were dominated by phytoplankton absorption (i.e., aph(443)average = 0.01743m−1) with a smaller contribution by non-algal particles absorption (i.e., aNAP(443)average = 0.002524m−1). The chlorophyll a is computed using the absorption based Line Height Method (LHM). The derived chlorophyll-specific absorption ((a⁎ph = aph(λ)/ChlLH)) showed more variability in the blue part of spectrum as compared to the red part of spectrum representative of the package effect and changes in pigment composition. A new parametrization proposed also enabled the reconstruction of a⁎ph(λ) for the Red Sea. Comparison of derived spectral constants with the spectral constants of existing models showed that our study A(λ) values are consistent with the existing values, despite there is a divergence with the B(λ) values. This study provides valuable information derived from the particulate absorption properties and its spectral variability and this would help us to determine the relationship between the phytoplankton absorption coefficients and chlorophyll a and its host of variables for the Red Sea.

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

Directory of Open Access Journals (Sweden)

Ravi Sharma

2010-01-01

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

First-principles calculations of K-shell X-ray absorption spectra for warm dense nitrogen

International Nuclear Information System (INIS)

Li, Zi; Zhang, Shen; Kang, Wei; Wang, Cong; Zhang, Ping

2016-01-01

X-ray absorption spectrum is a powerful tool for atomic structure detection on warm dense matter. Here, we perform first-principles molecular dynamics and X-ray absorption spectrum calculations on warm dense nitrogen along a Hugoniot curve. From the molecular dynamics trajectory, the detailed atomic structures are examined for each thermodynamical condition. The K-shell X-ray absorption spectrum is calculated, and its changes with temperature and pressure along the Hugoniot curve are discussed. The warm dense nitrogen systems may contain isolated nitrogen atoms, N 2 molecules, and nitrogen clusters, which show quite different contributions to the total X-ray spectrum due to their different electron density of states. The changes of X-ray spectrum along the Hugoniot curve are caused by the different nitrogen structures induced by the temperature and the pressure. Some clear signatures on X-ray spectrum for different thermodynamical conditions are pointed out, which may provide useful data for future X-ray experiments.

Spectral interferences in atomic absorption spectrometry, (5)

International Nuclear Information System (INIS)

Daidoji, Hidehiro

1979-01-01

Spectral interferences were observed in trace element analysis of concentrated solutions by atomic absorption spectrometry. Molecular absorption and emission spectra for strontium chloride and nitrate, barium chloride and nitrate containing 12 mg/ml of metal ion in airacetylene flame were measured in the wavelength range from 200 to 700 nm. The absorption and emission spectra of SrO were centered near 364.6 nm. The absorption spectra of SrOH around 606.0, 671.0 and 682.0 nm were very strong. And, emission spectrum of BaOH in the wavelength range from 480 to 550 nm was stronger. But, the absorption of this band spectrum was very weak. In the wavelength range from 200 to 400 nm, some unknown bands of absorption were observed for strontium and barium. Absorption spectra of SrCl and BaCl were observed in the argon-hydrogen flame. Also, in the carbon tube atomizer, the absorption spectra of SrCl and BaCl were detected clearly in the wavelength range from 185 to 400 nm. (author)

Infrared spectra of the gaseous iodides of chromium, iron and nickel

International Nuclear Information System (INIS)

Konings, R.J.M.; Booij, A.S.

1991-11-01

The infrared spectra of the vapours over chromium, iron and nickel di-iodide have been studied by high-temperature infrared spectroscopy. The gaseous molecules CrI 2 , FeI 2 and NiI 2 were all identified and the interpretation of the spectra is in agreement with a linear structure. Additional strong absorption bands in the spectra of the vapour phase above liquid CrI 2 and FeI 2 were assigned to dimeric (MI 2 ) 2 molecules. Valence force constants and thermodynamic quantities have been calculated. (author). 41 refs.; 4 figs.; 5 tabs

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

DEFF Research Database (Denmark)

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

1994-01-01

Alkyl and alkyl peroxy radicals from 1-butyl alcohol (TBA), HOC (CH3)2CH2. and HOC(CH3)2CH2O2. have been studied in the ps phase at 298 K. Two techniques were used: pulse radiolysis UV absorption to measure the spectra and kinetics, and long path-length Fourier transform infrared spectroscopy (FTIR...

The electron–phonon coupling of fundamental, overtone, and combination modes and its effects on the resonance Raman spectra

Energy Technology Data Exchange (ETDEWEB)

Li, Shuo [State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); College of Physics, Jilin University, Changchun 130012 (China); Li, Zhanlong; Wang, Shenghan; Gao, Shuqin [College of Physics, Jilin University, Changchun 130012 (China); Sun, Chenglin, E-mail: chenglin@jlu.edu.cn [State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); College of Physics, Jilin University, Changchun 130012 (China); Li, Zuowei [College of Physics, Jilin University, Changchun 130012 (China)

2015-12-15

Highlights: • The Huang–Rhys factors and electron–phonon coupling constants are calculated. • The changes of overtone mode are larger than those of fundamental mode. • The variation pattern of electron–phonon coupling well interprets the changes of spectra. - Abstract: External field plays a very important role in the interaction between the π-electron transition and atomic vibration of polyenes. It has significant effects on both the Huang–Rhys factor and the electron–phonon coupling. In this paper, the visible absorption and resonance Raman spectra of all-trans-β-carotene are measured in the 345–295 K temperature range and it is found that the changes of the 0–1 and 0–2 vibration bands of the absorption spectra with the temperature lead to the different electron–phonon coupling of fundamental, overtone, and combination modes. The electron-phonon coupling constants of all the modes are calculated and analyzed under different temperatures. The variation law of the electron–phonon coupling with the temperature well interprets the changes of the resonance Raman spectra, such as the shift, intensity and line width of the overtone and combination modes, which are all greater than those of the fundamental modes.

Pitfalls and artifacts in measuring absorption spectra and kinetics: the effect of stray light in the UV and red regions

International Nuclear Information System (INIS)

Czapski, Gideon; Ozeri, Yair; Goldstein, Sara

2005-01-01

Effects of stray light on absorption spectrum and kinetics are discussed. The extent of the stray light depends on the light source, monochromator, wavelength set by the instrument and the absorption of the sample at this wavelength. Effects of the stray light on the shape of the spectrum and the extinction coefficients are shown. Methods for determining the existence and extent of stray light are suggested and are especially relevant for studies using pulse radiolysis, flash photolysis, and stopped-flow techniques. The literature examples for artifacts due to stray light are presented for kinetics and absorption spectra

On the sub-band gap optical absorption in heat treated cadmium sulphide thin film deposited on glass by chemical bath deposition technique

International Nuclear Information System (INIS)

Chattopadhyay, P.; Karim, B.; Guha Roy, S.

2013-01-01

The sub-band gap optical absorption in chemical bath deposited cadmium sulphide thin films annealed at different temperatures has been critically analyzed with special reference to Urbach relation. It has been found that the absorption co-efficient of the material in the sub-band gap region is nearly constant up to a certain critical value of the photon energy. However, as the photon energy exceeds the critical value, the absorption coefficient increases exponentially indicating the dominance of Urbach rule. The absorption coefficients in the constant absorption region and the Urbach region have been found to be sensitive to annealing temperature. A critical examination of the temperature dependence of the absorption coefficient indicates two different kinds of optical transitions to be operative in the sub-band gap region. After a careful analyses of SEM images, energy dispersive x-ray spectra, and the dc current-voltage characteristics, we conclude that the absorption spectra in the sub-band gap domain is possibly associated with optical transition processes involving deep levels and the grain boundary states of the material

On the sub-band gap optical absorption in heat treated cadmium sulphide thin film deposited on glass by chemical bath deposition technique

Science.gov (United States)

Chattopadhyay, P.; Karim, B.; Guha Roy, S.

2013-12-01

The sub-band gap optical absorption in chemical bath deposited cadmium sulphide thin films annealed at different temperatures has been critically analyzed with special reference to Urbach relation. It has been found that the absorption co-efficient of the material in the sub-band gap region is nearly constant up to a certain critical value of the photon energy. However, as the photon energy exceeds the critical value, the absorption coefficient increases exponentially indicating the dominance of Urbach rule. The absorption coefficients in the constant absorption region and the Urbach region have been found to be sensitive to annealing temperature. A critical examination of the temperature dependence of the absorption coefficient indicates two different kinds of optical transitions to be operative in the sub-band gap region. After a careful analyses of SEM images, energy dispersive x-ray spectra, and the dc current-voltage characteristics, we conclude that the absorption spectra in the sub-band gap domain is possibly associated with optical transition processes involving deep levels and the grain boundary states of the material.

Room temperature ferromagnetism and absorption red-shift in nitrogen-doped TiO2 nanoparticles

International Nuclear Information System (INIS)

Gómez-Polo, C.; Larumbe, S.; Monge, M.

2014-01-01

Highlights: • N-doped TiO 2 anatase nanoparticles were obtained by sol–gel. • The nanoparticle size, controlled by the N doping, determines lattice parameters. • Correlation between room temperature ferromagnetism and absorption red-shift. • Oxygen vacancies reinforce both phenomena. • Metal transition impurities contribute to the room temperature ferromagnetism. - Abstract: In this work, room-temperature ferromagnetism and the red-shift of the optical absorption is analyzed in nitrogen doped TiO 2 semiconductor nanoparticles. The nanoparticles were synthesized by the sol–gel method using urea as the nitrogen source. Titanium Tetraisopropoxide (TTIP) was employed as the alkoxyde precursor and dissolved in ethanol. The as prepared gels were dried and calcined in air at 300 °C. Additionally, post-annealing treatments under vacuum atmosphere were performed to modify the oxygen stoichiometry of the samples. The anatase lattice parameters, analyzed by means of powder X-ray diffractometry, depend on the nanometer grain size of the nanoparticles (increase and decrease, respectively, of the tetragonal a and c lattice parameters with respect to the bulk values). The diffuse reflectance ultraviolet–visible (UV–Vis) absorbance spectra show a clear red-shift as consequence of the nitrogen and the occurrence of intragap energy levels. The samples display ferromagnetic features at room temperature that are reinforced with the nitrogen content and after the post annealings in vacuum. The results indicate a clear correlation between the room temperature ferromagnetism and the shift of the absorbance spectrum. In both phenomena, oxygen vacancies (either induced by the nitrogen doping or by the post vacuum annealings) play a dominant role. However, we conclude the existence of very low concentration of diluted transition metal impurities that determine the room ferromagnetic response (bound magnetic polaron BMP model). The contraction of the c soft axis of the

Two-photon spectroscopy study of edge absorption peculiarities in oxygen-octahedric ferroelectrics

International Nuclear Information System (INIS)

Shablaev, S.I.; Danishevskij, A.M.; Subashiev, V.K.

1984-01-01

Two-photon absorption (TPA) spectra of ferroelectric crystals with BaTiO 3 , KTaO 3 and SrTiO 3 perovskite strUcture Were obtained. The detailed investigation of temperature dependence of edge spectrum regions was conducted and on the basis of their analysis the indirect character of edge absorption was concluded for all mentioned crystals. TPA spectra of BaTiO 3 and KTaO 3 are characterized by the regions corresponding to one indirect edge TPA spectra of SrTiO 3 - to two indirect edges. The corresponding inter-zone gaps were determined for all investigated crystals, the energy of phonons, participating in indirect two photon transitions, inter-zone gaps, corresponding to direct transitions were determined as well

Infrared absorption spectra of various doping states in cuprate superconductors

International Nuclear Information System (INIS)

Yonemitsu, K.; Bishop, A.R.; Lorenzana, J.

1992-01-01

Doping states in a two-dimensional three-band extended Peierls-Hubbard model was investigated within inhomogeneous Hartree-Fock and random phase approximation. They are very sensitive to small changes of interaction parameters and their distinct vibrational and optical absorption spectra can be used to identify different doping states. For electronic parameters relevant to cuprate superconductors, as intersite electron-phonon interaction strength increases, the doping state changes from a Zhang-Rice state to a covalent molecular singlet state accompanied by local quenching of the Cu magnetic moment and large local lattice distortion in an otherwise undistorted antiferromagnetic background. In a region where both intersite electron-phonon interaction and on-site electron-electron repulsion are large, we obtain new stable global phases including a bond-order-wave state and a mixed state of spin-Peierls bonds and antiferromagnetic Cu spins, as well as many metastable states. Doping in the bond-order-wave region induces separation of spin and charge. 9 refs

Measurement of Absorption Coefficient of Paraformaldehyde and Metaldehyde with Terahertz Spectroscopy

Science.gov (United States)

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.

Temperature dependence of the absorption coefficient of water for midinfrared laser radiation

NARCIS (Netherlands)

Jansen, E. D.; van Leeuwen, T. G.; Motamedi, M.; Borst, C.; Welch, A. J.

1994-01-01

The dynamics of the water absorption peak around 1.94 microns was examined. This peak is important for the absorption of holmium and thulium laser radiation. To examine the effect of temperature on the absorption coefficient, the transmission of pulsed Ho:YAG, Ho:YAG, Ho:YSGG, and Tm:YAG laser

Temperature Dependence of Polarized Low Wavenumber Raman Spectra of Aminopropylsilanetriol Polymer

International Nuclear Information System (INIS)

V, Volovsek; L, Bistrcic; K, Furic; V, Daanic; I, Movre Sapic

2006-01-01

Low wavenumber polarized Raman spectra of aminopropylsilanetriol (APST) polymer deposited on PVC substrate were measured in the temperature range from 300 K to 78 K. In the low wavenumber Raman spectra of these samples a very strong Bose band was observed. The best results in modeling the low wavenumber Raman spectra were achieved with the exponential correlation function of disorder G dis (ν) = exp(-r/R c )using three contributions: transversal and longitudinal acoustic phonons and molecular vibration. Results suggest medium range ordered ladder structure, stacked in layers with different orientations of ladders

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

International Nuclear Information System (INIS)

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

2014-01-01

Damped harmonic oscillators are utilized to calculate Franck-Condon factors within displaced harmonic oscillator approximation. This is practically done by scaling unperturbed Hessian matrix that represents local modes of force constants for molecule in gaseous phase, and then by diagonalizing perturbed Hessian matrix it results in direct modification of Huang–Rhys factors which represent normal modes of solute molecule perturbed by solvent environment. Scaling parameters are empirically introduced for simulating absorption and fluorescence spectra of an isolated solute molecule in solution. The present method is especially useful for simulating vibronic spectra of polycyclic aromatic hydrocarbon molecules in which hydrogen atom vibrations in solution can be scaled equally, namely the same scaling factor being applied to all hydrogen atoms in polycyclic aromatic hydrocarbons. The present method is demonstrated in simulating solvent enhanced X 1 A g ↔ A 1 B 1u absorption and fluorescence spectra of perylene (medium-sized polycyclic aromatic hydrocarbon) in benzene solution. It is found that one of six active normal modes v 10 is actually responsible to the solvent enhancement of spectra observed in experiment. Simulations from all functionals (TD) B3LYP, (TD) B3LYP35, (TD) B3LYP50, and (TD) B3LYP100 draw the same conclusion. Hence, the present method is able to adequately reproduce experimental absorption and fluorescence spectra in both gas and solution phases

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

Science.gov (United States)

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

Environmental Temperature Effect on the Far-Infrared Absorption Features of Aromatic-Based Titan's Aerosol Analogs

Science.gov (United States)

Gautier, Thomas; Trainer, Melissa G.; Loeffler, Mark J.; Sebree, Joshua A.; Anderson, Carrie M.

2016-01-01

Benzene detection has been reported in Titans atmosphere both in the stratosphere at ppb levels by remote sensing and in the thermosphere at ppm levels by the Cassini's Ion and Neutral Mass Spectrometer. This detection supports the idea that aromatic and heteroaromatic reaction pathways may play an important role in Titans atmospheric chemistry, especially in the formation of aerosols. Indeed, aromatic molecules are easily dissociated by ultraviolet radiation and can therefore contribute significantly to aerosol formation. It has been shown recently that aerosol analogs produced from a gas mixture containing a low concentration of aromatic and/or heteroaromatic molecules (benzene, naphthalene, pyridine, quinoline and isoquinoline) have spectral signatures below 500/cm, a first step towards reproducing the aerosol spectral features observed by Cassini's Composite InfraRed Spectrometer (CIRS) in the far infrared. In this work we investigate the influence of environmental temperature on the absorption spectra of such aerosol samples, simulating the temperature range to which aerosols, once formed, are exposed during their transport through Titans stratosphere. Our results show that environmental temperature does not have any major effect on the spectral shape of these aerosol analogs in the far-infrared, which is consistent with the CIRS observations.

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

UV-Visible Spectra of PAHs and Derivatives Seeded in Supersonic Jet. Astrophysical Implications

Science.gov (United States)

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

Optical absorption of BaF2 crystals with different prehistory when irradiated by high-energy electrons

International Nuclear Information System (INIS)

Chinkov, E P; Stepanov, S A; Shtan'ko, V F; Ivanova, T S

2016-01-01

The spectra of stable optical absorption of BaF 2 crystals containing uncontrollable impurities after irradiation with 3 MeV electrons are studied at room temperature. The dependence of the efficiency of stable color accumulation in the region of emerging crossluminescence on the absorption coefficients measured near the fundamental absorption edge in unirradiated crystals of various prehistory is traced. (paper)

Absorption cross-section measurements of methane, ethane, ethylene and methanol at high temperatures

KAUST Repository

Alrefae, Majed

2014-09-01

Mid-IR absorption cross-sections are measured for methane, ethane, ethylene and methanol over 2800-3400 cm-1 (2.9-3.6 μm) spectral region. Measurements are carried out using a Fourier-Transform-Infrared (FTIR) spectrometer with temperatures ranging 296-1100 K and pressures near atmospheric. As temperature increases, the peak cross-sections decrease but the wings of the bands increase as higher rotational lines appear. Integrated band intensity is also calculated over the measured spectral region and is found to be a very weak function of temperature. The absorption cross-sections of the relatively small fuels studied here show dependence on the bath gas. This effect is investigated by studying the variation of absorption cross-sections at 3.392 μm using a HeNe laser in mixtures of fuel and nitrogen, argon, or helium. Mixtures of fuel with He have the highest value of absorption cross-sections followed by Ar and N2. Molecules with narrow absorption lines, such as methane and methanol, show strong dependence on bath gas than molecules with relatively broader absorption features i.e. ethane and ethylene. © 2014 Elsevier Inc. All rights reserved.

Theoretical investigations of molecular wires: Electronic spectra and electron transport

Science.gov (United States)

Palma, Julio Leopoldo

The results of theoretical and computational research are presented for two promising molecular wires, the Nanostar dendrimer, and a series of substituted azobenzene derivatives connected to aluminum electrodes. The electronic absorption spectra of the Nanostar (a phenylene-ethynylene dendrimer attached to an ethynylperylene chromophore) were calculated using a sequential Molecular Dynamics/Quantum Mechanics (MD/QM) method to perform an analysis of the temperature dependence of the electronic absorption process. We modeled the Nanostar as a series of connected units, and performed MD simulations for each chromophore at 10 K and 300 K to study how the temperature affected the structures and, consequently, the spectra. The absorption spectra of the Nanostar were computed using an ensemble of 8000 structures for each chromophore. Quantum Mechanical (QM) ZINDO/S calculations were performed for each conformation in the ensemble, including 16 excited states, for a total of 128,000 excitation energies. The spectral intensity was then scaled linearly with the number of conjugated units. Our calculations for both the individual chromophores and the Nanostar, are in good agreement with experiments. We explain in detail the effects of temperature and the consequences for the absorption process. The second part of this thesis presents a study of the effects of chemical substituents on the electron transport properties of the azobenzene molecule, which has been proposed recently as a component of a light-driven molecular switch. This molecule has two stable conformations (cis and trans) in its electronic ground state, with considerable differences in their conductance. The electron transport properties were calculated using first-principles methods combining non-equilibrium Green's function (NEGF) techniques with density functional theory (DFT). For the azobenzene studies, we included electron-donating groups and electron-withdrawing groups in meta- and ortho-positions with

Particulate absorption properties in the Red Sea from hyperspectral particulate absorption spectra

KAUST Repository

Tiwari, Surya Prakash; Zarokanellos, Nikolaos; Kheireddine, Malika; Shanmugam, Palanisamy; Jones, Burton

2018-01-01

This paper aims to describe the variability of particulate absorption properties using a unique hyperspectral dataset collected in the Red Sea as part of the TARA Oceans expedition. The absorption contributions by phytoplankton (aph) and non

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

International Nuclear Information System (INIS)

Fujii, Yuka; Suto, Yasushi; Turner, Edwin L.

2013-01-01

We study the variability of major atmospheric absorption features in the disk-integrated spectra of Earth with future application to Earth-analogs in mind, concentrating on the diurnal timescale. We first analyze observations of Earth provided by the EPOXI mission, and find 5%-20% fractional variation of the absorption depths of H 2 O and O 2 bands, two molecules that have major signatures in the observed range. From a correlation analysis with the cloud map data from the Earth Observing Satellite (EOS), we find that their variation pattern is primarily due to the uneven cloud cover distribution. In order to account for the observed variation quantitatively, we consider a simple opaque cloud model, which assumes that the clouds totally block the spectral influence of the atmosphere below the cloud layer, equivalent to assuming that the incident light is completely scattered at the cloud top level. The model is reasonably successful, and reproduces the EPOXI data from the pixel-level EOS cloud/water vapor data. A difference in the diurnal variability patterns of H 2 O and O 2 bands is ascribed to the differing vertical and horizontal distribution of those molecular species in the atmosphere. On Earth, the inhomogeneous distribution of atmospheric water vapor is due to the existence of its exchange with liquid and solid phases of H 2 O on the planet's surface on a timescale short compared with atmospheric mixing times. If such differences in variability patterns were detected in spectra of Earth-analogs, it would provide the information on the inhomogeneous composition of their atmospheres.

Optical absorption and fluorescence studies of praseodymium ion in chloroborophosphate glasses

International Nuclear Information System (INIS)

Sharma, Y.K.; Tandon, S.P.

1998-01-01

Full text: The interest in optical absorption and fluorescence studies of rare earth ions in glassy materials is increasing continuously in connection with laser research and related application. The absorption and fluorescence spectra of praseodymium ion in chloroborophosphate glasses have been recorded at room temperature. The chloroborophosphate glass specimens having composition in mob.% Na 2 0 (26.08), B 2 0 3 (14.57), P 2 0 5 (44.85), ZnCl 2 (14.50), Pr 6 0 11 (R) [R= 0.0,0.1 and 0.2 moi.%] have been prepared by melt quenching technique. The spectra consists of seven absorption bands and three fluorescence bands. The observed optical spectra are discussed in terms of energy state and the intensity of the transitions. The various energy interaction parameters like Slater-Condon, Lande', Racah and bonding parameters have been computed. Judd-Ofeit intensity parameters and laser parameters have also been computed. These results shows that praseodymium doped chloroborophosphate glass specimen can be considered as good hosts for laser applications

Determination of Scattering and Absorption Coefficients for Plasma-Sprayed Yttria-Stabilized Zirconia Thermal Barrier Coatings at Elevated Temperatures

Science.gov (United States)

Eldridge, Jeffrey I.; Spuckler, Charles M.; Markham, James R.

2009-01-01

The temperature dependence of the scattering and absorption coefficients for a set of freestanding plasma-sprayed 8 wt% yttria-stabilized zirconia (8YSZ) thermal barrier coatings (TBCs) was determined at temperatures up to 1360 C in a wavelength range from 1.2 micrometers up to the 8YSZ absorption edge. The scattering and absorption coefficients were determined by fitting the directional-hemispherical reflectance and transmittance values calculated by a four-flux Kubelka Munk method to the experimentally measured hemispherical-directional reflectance and transmittance values obtained for five 8YSZ thicknesses. The scattering coefficient exhibited a continuous decrease with increasing wavelength and showed no significant temperature dependence. The scattering is primarily attributed to the relatively temperature-insensitive refractive index mismatch between the 8YSZ and its internal voids. The absorption coefficient was very low (less than 1 per centimeter) at wavelengths between 2 micrometers and the absorption edge and showed a definite temperature dependence that consisted of a shift of the absorption edge to shorter wavelengths and an increase in the weak absorption below the absorption edge with increasing temperature. The shift in the absorption edge with temperature is attributed to strongly temperature-dependent multiphonon absorption. While TBC hemispherical transmittance beyond the absorption edge can be predicted by a simple exponential decrease with thickness, below the absorption edge, typical TBC thicknesses are well below the thickness range where a simple exponential decrease in hemispherical transmittance with TBC thickness is expected. [Correction added after online publication August 11, 2009: "edge to a shorter wavelengths" has been updated as edge to shorter wavelengths."

Absorption spectra of ammonia near 1 μm

Science.gov (United States)

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.

Collision-Induced Infrared Absorption by Collisional Complexes in Dense Hydrogen-Helium Gas Mixtures at Thousands of Kelvin

Science.gov (United States)

Abel, Martin; Frommhold, Lothar; Li, Xiaoping; Hunt, Katharine L. C.

2011-06-01

The interaction-induced absorption by collisional pairs of H{_2} molecules is an important opacity source in the atmospheres of the outer planets and cool stars. The emission spectra of cool white dwarf stars differ significantly in the infrared from the expected blackbody spectra of their cores, which is largely due to absorption by collisional H{_2}-H{_2}, H{_2}-He, and H{_2}-H complexes in the stellar atmospheres. Using quantum-chemical methods we compute the atmospheric absorption from hundreds to thousands of kelvin. Laboratory measurements of interaction-induced absorption spectra by H{_2} pairs exist only at room temperature and below. We show that our results reproduce these measurements closely, so that our computational data permit reliable modeling of stellar atmosphere opacities even for the higher temperatures. L. Frommhold, Collision-Induced Absorption in Gases, Cambridge University Press, Cambridge, New York, 1993 and 2006 Xiaoping Li, Katharine L. C. Hunt, Fei Wang, Martin Abel, and Lothar Frommhold, "Collision-Induced Infrared Absorption by Molecular Hydrogen Pairs at Thousands of Kelvin", International Journal of Spectroscopy, vol. 2010, Article ID 371201, 11 pages, 2010. doi: 10.1155/2010/371201 M. Abel, L. Frommhold, X. Li, and K. L. C. Hunt, "Collision-induced absorption by H{_2} pairs: From hundreds to thousands of Kelvin," J. Phys. Chem. A, published online, DOI: 10.1021/jp109441f L. Frommhold, M. Abel, F. Wang, M. Gustafsson, X. Li, and K. L. C. Hunt, "Infrared atmospheric emission and absorption by simple molecular complexes, from first principles", Mol. Phys. 108, 2265, 2010

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

Science.gov (United States)

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.

Optimum hot water temperature for absorption solar cooling

Energy Technology Data Exchange (ETDEWEB)

Lecuona, A.; Ventas, R.; Venegas, M.; Salgado, R. [Dpto. Ingenieria Termica y de Fluidos, Universidad Carlos III de Madrid, Avda. Universidad 30, 28911 Leganes, Madrid (Spain); Zacarias, A. [ESIME UPA, IPN, Av. de las Granjas 682, Col. Santa Catarina, 02550, D.F. Mexico (Mexico)

2009-10-15

The hot water temperature that maximizes the overall instantaneous efficiency of a solar cooling facility is determined. A modified characteristic equation model is used and applied to single-effect lithium bromide-water absorption chillers. This model is based on the characteristic temperature difference and serves to empirically calculate the performance of real chillers. This paper provides an explicit equation for the optimum temperature of vapor generation, in terms of only the external temperatures of the chiller. The additional data required are the four performance parameters of the chiller and essentially a modified stagnation temperature from the detailed model of the thermal collector operation. This paper presents and discusses the results for small capacity machines for air conditioning of homes and small buildings. The discussion highlights the influence of the relevant parameters. (author)

Temperature Dependences of Mechanisms Responsible for the Water-Vapor Continuum Absorption

Science.gov (United States)

Ma, Qiancheng

2014-01-01

The water-vapor continuum absorption plays an important role in the radiative balance in the Earth's atmosphere. It has been experimentally shown that for ambient atmospheric conditions, the continuum absorption scales quadratically with the H2O number density and has a strong, negative temperature dependence (T dependence). Over the years, there have been three different theoretical mechanisms postulated: far-wings of allowed transition lines, water dimers, and collision-induced absorption. The first mechanism proposed was the accumulation of absorptions from the far-wings of the strong allowed transition lines. Later, absorption by water dimers was proposed, and this mechanism provides a qualitative explanation for the continuum characters mentioned above. Despite the improvements in experimental data, at present there is no consensus on which mechanism is primarily responsible for the continuum absorption.

Room temperature ferromagnetism and absorption red-shift in nitrogen-doped TiO{sub 2} nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Gómez-Polo, C., E-mail: gpolo@unavarra.es [Departamento de Física, Universidad Pública de Navarra, Campus de Arrosadia, 31006 Pamplona (Spain); Larumbe, S. [Departamento de Física, Universidad Pública de Navarra, Campus de Arrosadia, 31006 Pamplona (Spain); Monge, M. [Departamento de Química, Universidad de la Rioja, Centro de Investigación en Síntesis Química (CISQ), Complejo Científico Tecnológico, 26006 Logroño (Spain)

2014-11-05

Highlights: • N-doped TiO{sub 2} anatase nanoparticles were obtained by sol–gel. • The nanoparticle size, controlled by the N doping, determines lattice parameters. • Correlation between room temperature ferromagnetism and absorption red-shift. • Oxygen vacancies reinforce both phenomena. • Metal transition impurities contribute to the room temperature ferromagnetism. - Abstract: In this work, room-temperature ferromagnetism and the red-shift of the optical absorption is analyzed in nitrogen doped TiO{sub 2} semiconductor nanoparticles. The nanoparticles were synthesized by the sol–gel method using urea as the nitrogen source. Titanium Tetraisopropoxide (TTIP) was employed as the alkoxyde precursor and dissolved in ethanol. The as prepared gels were dried and calcined in air at 300 °C. Additionally, post-annealing treatments under vacuum atmosphere were performed to modify the oxygen stoichiometry of the samples. The anatase lattice parameters, analyzed by means of powder X-ray diffractometry, depend on the nanometer grain size of the nanoparticles (increase and decrease, respectively, of the tetragonal a and c lattice parameters with respect to the bulk values). The diffuse reflectance ultraviolet–visible (UV–Vis) absorbance spectra show a clear red-shift as consequence of the nitrogen and the occurrence of intragap energy levels. The samples display ferromagnetic features at room temperature that are reinforced with the nitrogen content and after the post annealings in vacuum. The results indicate a clear correlation between the room temperature ferromagnetism and the shift of the absorbance spectrum. In both phenomena, oxygen vacancies (either induced by the nitrogen doping or by the post vacuum annealings) play a dominant role. However, we conclude the existence of very low concentration of diluted transition metal impurities that determine the room ferromagnetic response (bound magnetic polaron BMP model). The contraction of the c soft axis

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

International Nuclear Information System (INIS)

Roudjane, M.

2007-12-01

The aim of this thesis is to carry out an experimental study of the absorption and emission spectra of the D 2 and HD isotopes, with high resolution, in the VUV domain and to supplement it by a theoretical study of the excited electronic states involved in the observed transitions. The emission spectra of HD and D 2 are produced by Penning discharge source operating under low pressure and are recorded in the spectral range 78 - 170 nm. The recorded spectra contains more than 20.000 lines. The analysis of the spectrum consists in identifying and assigning the lines to the electronic transitions between energy levels of the molecule. The present analysis is based on our theoretical calculations of the ro-vibrational energy levels of the excited electronic states and the transition probabilities from these states towards the energy levels of the fundamental state. The theoretical results are obtained by resolving the coupled equations between the excited electronic states B 1 Σ u 1 , B' 1 Σ u 1 , C 1 Π u 1 and D 1 Π u 1 , taking into account the nonadiabatic couplings between these states, and they are obtained in the adiabatic approximation for the excited electronic states B''B-bar 1 Σ u + , D' 1 Π u 1 and D'' 1 Π u 1 . The equations are resolved using a modern method based on the discretization variables representation method. In addition, we have carried out a study of the absorption spectra of the HD and D 2 molecules

The effect of self-absorption in hollow cathode lamp on its temperature

International Nuclear Information System (INIS)

Sobhanian, S.; Naghshara, H.

2014-01-01

It has been shown experimentally that even a small error in the calculation of the temperature inside the hollow-cathode lamp (HCL) and the current applied to the lamp, may cause a tremendous error in determination of the absorption ratio in optical resonance absorption (ORA) method. This effect is intensified nonlinearity for large absorption ratios. If a higher current is applied to a copper hollow cathode lamp, the copper density inside the lamp is increasing rapidly. Due to the cylindrical (axisymmetric) form of the lamp, the density of atoms around the main axis of the lamp becomes greater than that near the internal wall. In this case the auto-absorption (or self-absorption) is occurred and as its result, the emission spectrum produced by copper atoms is locally absorbed before going out from the lamp. This absorption is stronger near the main axis compared with the areas near the wall because of the Gaussian profile of the spectral line. Two different Cu atoms ground state lines with the similar lower state (327.4 nm and 324.7 nm) are used in this work as optical resonance absorption and the absorption coefficient is obtained for three different pressures (0.6, 4.5 and 14 µbar). The best values for copper HCL temperature and for maximum HCL current were found respectively 450 K, and 5mA. (author)

On temperature spectra in grid turbulence

International Nuclear Information System (INIS)

Jayesh; Tong, C.; Warhaft, Z.

1994-01-01

This paper reports wind tunnel measurements of passive temperature spectra in decaying grid generated turbulence both with and without a mean transverse temperature gradient. The measurements cover a turbulence Reynolds number range 60 l 3/4 l . The remarkably low Reynolds number onset (Re l ∼70) of Kolmogorov--Obukhov--Corrsin scaling in isotropic grid turbulence is contrasted to the case of scalars in (anisotropic) shear flows where KOC scaling only appears at very high-Reynolds numbers (Re l ∼10 5 ). It is also shown that when the temperature fluctuations are inserted very close to the grid in the absence of a gradient (by means of a mandoline), the temperature spectrum behaves in a similar way to the linear gradient case, i.e., a spectrum with a scaling exponent close to -5/3 is observed, a result noted earlier in heated grid experiments. However, when the scalar is inserted farther downstream of the grid (in the fully developed turbulence), the spectrum has a scaling region of -1.3 and its dilation with Re is less well defined than for the other cases. The velocity spectrum is also shown to have a scaling region, of slope -1.3, and its onset occurs at higher Reynolds number than for the case of the scalar experiments that exhibit the KOC scaling

Infra-red absorption in rare-gas mixtures

International Nuclear Information System (INIS)

Weiss, S.

1980-01-01

Infrared absorption in rare-gas mixtures has been studied extensively, so that by now the spectra at room temperature of almost all pairs are available. Turning attention first to the gas phase, it is shown that the considerable mass of experimental results can be reduced to yield a relatively simple picture. Having reviewed the experimental facts, the interpretation and extraction of information is discussed. (KBE)

Studies of Water Absorption Behavior of Plant Fibers at Different Temperatures

Science.gov (United States)

Saikia, Dip

2010-05-01

Moisture absorption of natural fiber plastic composites is one major concern in their outdoor applications. The absorbed moisture has many detrimental effects on the mechanical performance of these composites. A knowledge of the moisture diffusivity, permeability, and solubility is very much essential for the application of natural fibers as an excellent reinforcement in polymers. An effort has been made to study the water absorption behavior of some natural fibers such as bowstring hemp, okra, and betel nut at different temperatures to improve the long-term performance of composites reinforced with these fibers. The gain in moisture content in the fibers due to water absorption was measured as a function of exposure time at temperatures ranging from 300 K to 340 K. The thermodynamic parameters of the sorption process, such as diffusion coefficients and corresponding activation energies, were estimated.

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

Energy Technology Data Exchange (ETDEWEB)

El Ghazi, Haddou, E-mail: hadghazi@gmail.com [LPS, Faculty of Science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco); Special Mathematics, CPGE Rabat, Rabat (Morocco); John Peter, A. [Department of Physics, Govt. Arts and Science College, Melur, 625106 Madurai (India)

2015-08-15

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

Circadian variation of EEG power spectra in NREM and REM sleep in humans: dissociation from body temperature

Science.gov (United States)

Dijk, D. J.

1999-01-01

In humans, EEG power spectra in REM and NREM sleep, as well as characteristics of sleep spindles such as their duration, amplitude, frequency and incidence, vary with circadian phase. Recently it has been hypothesized that circadian variations in EEG spectra in humans are caused by variations in brain or body temperature and may not represent phenomena relevant to sleep regulatory processes. To test this directly, a further analysis of EEG power spectra - collected in a forced desynchrony protocol in which sleep episodes were scheduled to a 28-h period while the rhythms of body temperature and plasma melatonin were oscillating at their near 24-h period - was carried out. EEG power spectra were computed for NREM and REM sleep occurring between 90-120 and 270-300 degrees of the circadian melatonin rhythm, i.e. just after the clearance of melatonin from plasma in the 'morning' and just after the 'evening' increase in melatonin secretion. Average body temperatures during scheduled sleep at these two circadian phases were identical (36.72 degrees C). Despite identical body temperatures, the power spectra in NREM sleep were very different at these two circadian phases. EEG activity in the low frequency spindle range was significantly and markedly enhanced after the evening increase in plasma melatonin as compared to the morning phase. For REM sleep, significant differences in power spectra during these two circadian phases, in particular in the alpha range, were also observed. The results confirm that EEG power spectra in NREM and REM sleep vary with circadian phase, suggesting that the direct contribution of temperature to the circadian variation in EEG power spectra is absent or only minor, and are at variance with the hypothesis that circadian variations in EEG power spectra are caused by variations in temperature.

Free radicals in irradiated unstabilized polypropylene, as seen by diffuse reflection absorption-spectrophotometry

International Nuclear Information System (INIS)

Zagorski, Z.P.; Rafalski, A.

1998-01-01

The introduction of UV-Vis absorption spectrophotometry to the study of radiation chemistry of polymers has opened the possibility to investigate even very opaque samples. The virgin powder polypropylene, as obtained from the industrial production line, shows after irradiation unstable products of radiolysis. Until now they were investigated mainly by EPR method. Optical absorption spectra (by diffuse reflection spectrophotometry) contribute to better identification and study of changes in time, temperature and diffusion of reactive gases. Studying the formation of stable compounds, which do not produce EPR signal, we are able to examine these species on the basis of their electronic spectra. The most important results concern the peroxides in irradiated polypropylene

Specific features of the temperature dependence of the exciton absorption integral in CdS crystals

International Nuclear Information System (INIS)

Novikov, A.B.; Solov'ev, L.E.; Talalaev, V.G.

1986-01-01

Cadmium sulfide crystals 0.4-2 μm thick in the 4.2-120 K temperature range are investigated experimentally. The shape of the first exciton absorption line in CdS and dependence of integral exciton absorption factor (IEAF) on the quenching constant j are calculated. Rapid growth of the absorption factor in the maximum of the absorption line and decrease of halfwidth of the factor are shown to take place with j increase. The calculation has disclosed that the Bouguer law is observed excluding negligible IEAF oscillations at variation of crystal thickness. Non-monotonous temperature dependence of IEAF is disclosed in some investigated samples; it, obviously, testifies to non-monotonous temperature dependence of j. Depolarization of the absorption line of high-energy exciton states with n=2 and n=3 is discovered in some samples for the first time

Temperatures and Species Concentration in Propellant Dark Zones via Fitting Infrared (IR) Spectral Absorption Data

National Research Council Canada - National Science Library

Vanderhoff, J

1997-01-01

.... Within this range, absorptions for HCN, H2O, N2O, CO, CO2, and CH4 have been detected through the use of a 1,024 element platinum silicide array detector with the ability to read complete spectra in 10 ms...

FSFE: Fake Spectra Flux Extractor

Science.gov (United States)

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.

Absorption Spectra of CuGaSe2 and CuInSe2 Semiconducting Nanoclusters

KAUST Repository

Mokkath, Junais Habeeb

2015-10-01

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

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

Science.gov (United States)

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.

Effects of temperature on the near-infrared spectroscopic measurement of glucose

Science.gov (United States)

Jung, Byungjo; McShane, Michael J.; Rastegar, Sohi; Cote, Gerard L.

1998-05-01

The noninvasive monitoring of sugars, and in particular, glucose using near-IR (NIR) spectroscopy would be useful for a number of applications including regulating the nutrients in cell culture medium, monitoring on-line processes in the food industry, and in vivo monitoring for control of glucose in DIabetic patients. The focus of this research was the investigation of the temperature effects across a 10.6 to 40.4 degrees C range on Fourier filtered and unfiltered single-beam as well as absorbance glucose and water NIR spectra. It is known that the positions of water absorption bands centered at 1.923 and 2.623 micrometers depend heavily on temperature effects while the glucose bands are temperature insensitive across this range. The water absorption bands were shown to shift to lower wavelengths while the distance between these bands increased with increasing temperatures. Partial least squares (PLS) calibration models were constructed at five separate temperatures, 15.7, 20.5, 25.5, 35.6, and 40.4 degrees C. When absorbance spectra were used with reference scans taken at the same temperature and PLS models were used, no significant difference in the standard error of prediction (SEP) was noted with temperature. Using PLS calibration with single-beam spectra at one temperature showed large SEPs at the other temperatures. The use of Fourier filtered single-beam spectra reduced the SEP but still showed an increase as large temperature differences were produced and the filtered single beam approach did not reduce the SEP to the level achieved with the absorbance spectra.

Compressed shell conditions extracted from spectroscopic analysis of Ti K-shell absorption spectra with evaluation of line self-emission

Energy Technology Data Exchange (ETDEWEB)

Johns, H. M.; Mancini, R. C.; Hakel, P.; Nagayama, T. [Physics Department, University of Nevada, Reno, 1664 N. Virginia St., Reno, Nevada 89557 (United States); Smalyuk, V. A.; Regan, S. P.; Delettrez, J. [Laboratory for Laser Energetics, University of Rochester, 250 E. River Road, Rochester, New York 14623 (United States)

2014-08-15

Ti-doped tracer layers embedded in the shell at varying distances from the fuel-shell interface serve as a spectroscopic diagnostic for direct-drive experiments conducted at OMEGA. Detailed modeling of Ti K-shell absorption spectra produced in the tracer layer considers n = 1–2 transitions in F- through Li-like Ti ions in the 4400–4800 eV range, both including and excluding line self-emission. Testing the model on synthetic spectra generated from 1-D LILAC hydrodynamic simulations reveals that the model including self-emission best reproduces the simulation, while the model excluding self-emission overestimates electron temperature T{sub e} and density N{sub e} to a higher degree for layers closer to the core. The prediction of the simulation that the magnitude of T{sub e} and duration of Ti absorption will be strongly tied to the distance of the layer from the core is consistent with the idea that regions of the shell close to the core are more significantly heated by thermal transport out of the hot dense core, but more distant regions are less affected by it. The simulation predicts more time variation in the observed T{sub e}, N{sub e} conditions in the compressed shell than is observed in the experiment, analysis of which reveals conditions remain in the range T{sub e} = 400–600 eV and N{sub e} = 3.0–10.0 × 10{sup 24} cm{sup −3} for all but the most distant Ti-doped layer, with error bars ∼5% T{sub e} value and ∼10% N{sub e} on average. The T{sub e}, N{sub e} conditions of the simulation lead to a greater degree of ionization for zones close to the core than occurs experimentally, and less ionization for zones far from the core.

Temperature effect on X-ray photoelectron spectra of 3d transition metal ions

International Nuclear Information System (INIS)

Kochur, A.G.; Kozakov, A.T.; Yavna, V.A.; Daniel, Ph.

2014-01-01

Highlights: • 2p XPS of 3d metal ions are calculated in an isolated ion approximation. • 2p XPS of Ti, V, Cr, Mn, Fe ions are temperature dependent even at room temperature. • Temperature effect on 3p XPS is slight. • No temperature effect on 3s XPS is discovered. - Abstract: Temperature effect on 2p- 3s- and 3p X-ray photoelectron spectra (XPS) of various ions of Ti, V, Cr, Mn and Fe is studied theoretically within an isolated ion approximation. It is shown that the 2p XPS of those ions are temperature dependent even at room temperature due to a very slight energy splitting between the ground-state-term total-momentum J-components which can be thermally populated. Most significant temperature effect is expected in the 2p-spectra of Ti 2+ (3d 2 ), V 2+ (3d 3 ), Cr 2+ (3d 4 ), Mn 3+ (3d 4 ), and Mn 3+ (3d 4 ) ions. The temperature effect on 3p XPS is slight. No temperature effect on 3s XPS is expected

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

Science.gov (United States)

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.

Genesis of Co/SiO2 catalysts : XAS study at the cobalt L-III,L- II absorption edges

NARCIS (Netherlands)

Bazin, D.; Kovacs, I.; Guczi, L.; Parent, P.; Laffon, C.; De Groot, F.; Ducreux, O.; Lynch, J.

2000-01-01

Silica-supported cobalt catalysts have been investigated by soft X-ray absorption techniques. Soft X-ray absorption spectra were collected at the Co LII,III edge during in situ reduction of calcined samples in a stream of hydrogen in the temperature range between 300 and 650°C. Using reference

Dependence of EIA spectra on mutual coherence between coupling and probe fields in Cs atomic vapors

Energy Technology Data Exchange (ETDEWEB)

Kwon, Mi Rang; Kim, Kyoung Dae; Park, Hyun Deok; Kim, Jung Bog [Korea National University of Education, Chungwon (Korea, Republic of); Moon, Han Seb [Korea Research Institute of the Standards and Science, Taejon (Korea, Republic of)

2002-03-01

We observed the dependence of EIA spectra on the mutual coherence between the coupling and the probe fields in the D{sub 2}F{sub 9} = 4 {r_reversible} F{sub e} = 5 transition of Cs vapors at room temperature where the coupling and the probe fields were made from one laser source or two independent laser sources. By using one source having a high mutual coherence, we found EIA spectra linewidths much narrower than 0.1 {gamma} on the weak coupling field and the transparent spectra with linewidths narrower than 1 MHz within subnatural absorption on the strong coupling field. On the other hand, where the two sources which were nearly incoherent with each other were used, the absorption profiles showed the same dependence on the coupling power as the spectra for the one source, but their linewidths were broad, on the order of the natural linewidth.

Effect of environmental temperature on shock absorption properties of running shoes.

Science.gov (United States)

Dib, Mansour Y; Smith, Jay; Bernhardt, Kathie A; Kaufman, Kenton R; Miles, Kevin A

2005-05-01

To determine the effect of temperature changes on the shock attenuation of 4 running shoe shock absorption systems. Prospective. Motion analysis laboratory. The shock attenuation of 4 different running shoes representing common shock absorption systems (Nike Air Triax, Asics Gel Nimbus IV, Adidas a3 cushioning, Adidas Supernova cushion) was measured at ambient temperatures of -20 degrees C, -10 degrees C, 0 degrees C, +10 degrees C, +20 degrees C, +30 degrees C, +40 degrees C, and +50 degrees C. Repeated-measures analysis of variance was used to determine differences between shoes. Shock attenuation as indicated by peak deceleration (g) measured by a mechanical impactor following ASTM Standard F1614-99. Shock attenuation decreased significantly with reduced temperature for each shoe tested. The Adidas a3 shoe exhibited significantly higher peak decelerations (lower shock attenuation) at cold temperatures compared with the other shoes. Cold ambient temperatures significantly reduce the shock attenuation of commonly used running shoes. These findings have important clinical implications for individuals training in extreme weather environments, particularly those with a history of lower limb overuse injuries.

Temperature dependent evolution of the local electronic structure of atmospheric plasma treated carbon nanotubes: Near edge x-ray absorption fine structure study

International Nuclear Information System (INIS)

Roy, S. S.; Papakonstantinou, P.; Okpalugo, T. I. T.; Murphy, H.

2006-01-01

Near edge x-ray absorption fine structure (NEXAFS) spectroscopy has been employed to obtain the temperature dependent evolution of the electronic structure of acid treated carbon nanotubes, which were further modified by dielectric barrier discharge plasma processing in an ammonia atmosphere. The NEXAFS studies were performed from room temperature up to 900 deg. C. The presence of oxygen and nitrogen containing functional groups was observed in C K edge, N K edge, and O K edge NEXAFS spectra of the multiwalled carbon nanotubes. The N K edge spectra revealed three types of π* features, the source of which was decisively identified by their temperature dependent evolution. It was established that these features are attributed to pyridinelike, NO, and graphitelike structures, respectively. The O K edge indicated that both carbonyl (C=O), π*(CO), and ether C-O-C, σ*(CO), functionalities were present. Upon heating in a vacuum to 900 deg. C the π*(CO) resonances disappeared while the σ*(CO) resonances were still present confirming their higher thermal stability. Heating did not produce a significant change in the π* feature of the C K edge spectrum indicating that the tabular structure of the nanotubes is essentially preserved following the thermal decomposition of the functional groups on the nanotube surface

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

International Nuclear Information System (INIS)

Aydarous, Abdulkadir

2016-01-01

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. - Highlights: • The absorption spectra of the EBT2 film's components were investigated. • The EBT2 sensitivity to UVR can be enhanced if the adhesive layer is removed. • The polyester layer plays almost no part on absorbing UVA radiation. • The color development of EBT2-M films was almost stable immediately after exposure.

Time resolved spectra in the infrared absorption and emission from shock heated hydrocarbons

Science.gov (United States)

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

1990-07-01

We have extended the wavelength range of our previously constructed multichannel, fast recording spectrometer to the mid-infrared. With the initial configuration, using a silicon-diode (photovoltaic) array, we recorded light intensities simultaneously at 20 adjacent wavelengths, each with 20 μs time resolution. For studies in the infrared the silicon diodes are replaced by a 20 element PbSe (photoconducting) array of similar dimensions (1×4 mm/element), cooled by a three-stage thermoelectric device. These elements have useful sensitivities over 1.0-6.7 μm. Three interchangeable gratings in a 1/4 m monochromator cover the following spectral ranges: 1.0-2.5 μm (resolution 33.6 cm-1) 2.5-4.5 μm (16.8 cm-1) 4.0-6.5 μm (16.7 cm-1). Incorporated in the new housing there are individually controlled bias-power sources for each detector, two stages of analogue amplification and a 20-line parallel output to the previously constructed digitizer, and record/hold computer. The immediate application of this system is the study of emission and absorption spectra of shock heated hydrocarbons-C2H2, C4H4 and C6H6-which are possible precursors of species that generate infrared emissions in the interstellar medium. It has been recently proposed that these radiations are due to PAH that emit in the infrared upon relaxation from highly excited states. However, it is possible that such emissions could be due to shock-heated low molecular-weight hydrocarbons, which are known to be present in significant abundances, ejected into the interstellar medium during stellar outer atmospheric eruptions. The full Swan band system appeared in time-integrated emission spectra from shock heated C2H2 (1% in Ar; T5eq~=2500K) no soot was generated. At low resolution the profiles on the high frequency side of the black body maximum show no distinctive features. These could be fitted to Planck curves, with temperatures that declined with time from an initial high that was intermediate between T5 (no

Determination of phosphorus, sulfur and the halogens using high-temperature molecular absorption spectrometry in flames and furnaces-A review

International Nuclear Information System (INIS)

Welz, Bernhard; Lepri, Fabio G.; Araujo, Rennan G.O.; Ferreira, Sergio L.C.; Huang Maodong; Okruss, Michael; Becker-Ross, Helmut

2009-01-01

The literature about the investigation of molecular spectra of phosphorus, sulfur and the halogens in flames and furnaces, and the use of these spectra for the determination of these non-metals has been reviewed. Most of the investigations were carried out using conventional atomic absorption spectrometers, and there were in essence two different approaches. In the first one, dual-channel spectrometers with a hydrogen or deuterium lamp were used, applying the two-line method for background correction; in the second one, a line source was used that emitted an atomic line, which overlapped with the molecular spectrum. The first approach had the advantage that any spectral interval could be accessed, but it was susceptible to spectral interference; the second one had the advantage that the conventional background correction systems could be used to minimize spectral interferences, but had the problem that an atomic line had to be found, which was overlapping sufficiently well with the maximum of the molecular absorption spectrum. More recently a variety of molecular absorption spectra were investigated using a low-resolution polychromator with a CCD array detector, but no attempt was made to use this approach for quantitative determination of non-metals. The recent introduction and commercial availability of high-resolution continuum source atomic absorption spectrometers is offering completely new possibilities for molecular absorption spectrometry and its use for the determination of non-metals. The use of a high-intensity continuum source together with a high-resolution spectrometer and a CCD array detector makes possible selecting the optimum wavelength for the determination and to exclude most spectral interferences.

Gamma-ray burst spectra

International Nuclear Information System (INIS)

Teegarden, B.J.

1982-01-01

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

Absorption of high-frequency electromagnetic energy in a high-temperature plasma

Energy Technology Data Exchange (ETDEWEB)

Sagdeyev, R S; Shafranov, V D

1958-07-01

In this paper an analysis of the cyclotron and Cherenkov mechanisms is given. These are two fundamental mechanisms for noncollisional absorption of electromagnetic radiation by plasma in a magnetic field. The expressions for the dielectric permeability tensor, for plasma with a nonisotropic temperature distribution in a magnetic field, are obtained by integrating the kinetic equation with Lagrangian particle co-ordinates in a form suitable to allow a comprehensive physical interpretation of the absorption mechanisms. The oscillations of a plasma column stabilized by a longitudinal field have been analyzed. For uniform plasma, the frequency spectrum has been obtained together with the direction of electromagnetic wave propagation when both the cyclotron and Cherenkov absorption mechanisms take place. The influence of nonlinear effects on the electromagnetic wave absorption and the part which cyclotron and Cherenkov absorption play in plasma heating have also been investigated.

Effect of absorption discontinuity on neutron spectra of water assemblies poisoned with non-1/V absorbers

International Nuclear Information System (INIS)

Gupta, I.J.; Trikha, S.K.

1977-01-01

Calculations are presented of the diffusion of thermal neutrons (2.5 x 10 -4 to 7 x 10 -1 eV) across an absorption discontinuity in a water assembly, consisting of pure water on one side and aqueous solutions of three different non-1/V absorbers on the other, which were obtained by solving the Boltzmann transport equation in the diffusion approximation using the multigroup formalism. The gradual appearance and disappearance of the depletion region in the neutron spectra (caused by the resonance absorption peaks at energies 0.096 and 0.179 eV for samarium and cadmium respectively), as one moves from the pure water assembly to the poisoned water assembly and vice versa, have also been studied. The minimum concentrations of Sm and Cd atoms in water for which the depletion region in the spectra just starts building up are found to be 60 x 10 18 Sm atom cm -3 and 125 x 10 18 Cd atom cm -3 respectively. However no such depletion region is observed in gadolinium-poisoned water assembly. At the boundary, the equilibrium neutron distribution gets disturbed and is re-established to the equilibrium distribution of the second medium at some distance from the interface. The diffusion lengths so calculated from the total neutron density curves are in good agreement with the experimental results of Goddard and Johnson (Nucl. Sci. Eng.; 37:127 (1969)) at various concentrations of Gd and Cd atoms in water. (author)

Proposal for an experiment at the SIN: contribution on πE3-beam dosimetry. Measurement of particle spectra after pion absorption in biologically interesting nuclei

International Nuclear Information System (INIS)

Appel, H.; Boehmer, V.; Bueche, G.; Kluge, W.; Matthay, H.

It is proposed to measure the energy spectra of light charged particles (protons, deuterons, tritons, 3 He- and 4 He-nuclei) and of neutrons, after the absorption of stopped pions in the biologically interesting hydrogen, oxygen, carbon, and nitrogen nuclei. In addition, the relative particle yield will be examined in tissue-like targets such as polyethylene, plexiglas, and water. Furthermore, it is proposed to measure the coincidence spectra of two particles emitted after absorption, as a function of the angle between their impulses. In the case of a pure three-body decay, these examinations may open the possibility of drawing conclusions about the heavy recoil nuclei arising during pion absorption. Particle energy and type will be determined by a combined time-of-flight/energy measurement with totally absorbent NaI or plastic detectors. The HF signal will serve as a start signal for time-of-flight measurements

Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations

International Nuclear Information System (INIS)

Schmidt, Norman; Fink, Rainer; Hieringer, Wolfgang

2010-01-01

The C 1s and N 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of three prototype tetraphenyl porphyrin (TPP) molecules are discussed in the framework of a combined experimental and theoretical study. We employ time-dependent density-functional theory (TDDFT) to compute the NEXAFS spectra of the open- and closed-shell metalloporphyrins CoTPP and ZnTPP as well as the free-base 2HTPP in realistic nonplanar conformations. Using Becke's well-known half-and-half hybrid functional, the computed core excitation spectra are mostly in good agreement with the experimental data in the low-energy region below the appropriate ionization threshold. To make these calculations feasible, we apply a new, simple scheme based on TDDFT using a modified single-particle input spectrum. This scheme is very easy to implement in standard codes and allows one to compute core excitation spectra at a similar cost as ordinary UV/vis spectra even for larger molecules. We employ these calculations for a detailed assignment of the NEXAFS spectra including subtle shifts in certain peaks of the N 1s spectra, which depend on the central coordination of the TPP ligand. We furthermore assign the observed NEXAFS resonances to the individual molecular subunits of the investigated TPP molecules.

Low-frequency vibrational spectra of crystals of tutton salts

Science.gov (United States)

Barashkov, M. V.; Zazhogin, A. A.; Komyak, A. I.; Shashkov, S. N.

2000-07-01

IR absorption spectra and polarized Raman spectra of crystals of Tutton salts K2M(SO4)26H2O and (NH4)2M(SO4)2·6H2O, where M=Co, Ni, Zn, have been obtained by experiment at 93 K and at room temperature. The frequencies and forms of normal modes of the [Zn(H2O)6]2+ octahedral complex have been calculated. The observed lines are assigned to the internal modes of the [M(H2O)6]2+ complex and external modes of the crystal lattice in accordance with the results of the calculations and factor-group analysis.

Temperature dependence of microwave absorption phenomena in single and biphase soft magnetic microwires

Energy Technology Data Exchange (ETDEWEB)

El Kammouni, Rhimou, E-mail: elkammounirhimou@gmail.com [Instituto de Ciencia de Materiales de Madrid, CSIC, 28049 Madrid (Spain); Vázquez, Manuel [Instituto de Ciencia de Materiales de Madrid, CSIC, 28049 Madrid (Spain); Lezama, Luis [Depto. Química Inorgánica, Universidad País Vasco, UPV/EHU, Bilbao (Spain); Kurlyandskaya, Galina [Depto. Electricidad y Electrónica, Universidad País Vasco, UPV/EHU, Bilbao (Spain); Dept. Magnetism and Magnetic Nanomaterials, Ural Federal University, Ekaterinburg (Russian Federation); Kraus, Ludek [Institute of Physics, Academy of Sciences of the Czech Republic, Prague (Czech Republic)

2014-11-15

The microwave absorption phenomena of single and biphase magnetic microwires with soft magnetic behavior have been investigated as a function of DC applied magnetic field using two alternative techniques: (i) absorption measurements in the temperature range of 4–300 K using a spectrometer operating at X-band frequency, at 9.5 GHz, and (ii) room-temperature, RT, ferromagnetic resonance measurements in a network analyzer in the frequency range up to 20 GHz. Complementary low-frequency magnetic characterization was performed in a Vibrating Sample Magnetometer. Studies have been performed for 8 μm diameter small-magnetostriction amorphous CoFeSiB single-phase microwire, coated by micrometric Pyrex layer, and after electroplating an external shell, 2 µm or 4 µm thick, of FeNi alloys. For single phase CoFeSiB microwire, a single absorption is observed, whose DC field dependence of resonance frequency at RT fits to a Kittel-law behavior for in-plane magnetized thin film. The temperature dependence behavior shows a monotonic increase in the resonance field, H{sub r}, with temperature. A parallel reduction of the circular anisotropy field, H{sub K}, is deduced from the temperature dependence of hysteresis loops. For biphase, CoFeSiB/FeNi, microwires, the absorption phenomena at RT also follow the Kittel condition. The observed opposite evolution with temperature of resonance field, H{sub r}, in 2 and 4 µm thick FeNi samples is interpreted considering the opposite sign of magnetostriction of the respective FeNi layers. The stress-induced magnetic anisotropy field, H{sub K}, in the FeNi shell is deduced to change sign at around 130 K. - Highlights: • A single absorption phenomenon is observed for single phase CoFeSiB. • The T dependence of the microwave behavior shows a monotonic increase of H{sub r} with T. • The absorption at RT follows the Kittel condition for biphase CoFe/FeNi microwires. • The T dependence of resonant field of CoFe/FeNi is interpreted to be

Two-channel cryostat for investigation of optical absorption on the UR-20 spectrophotometer

International Nuclear Information System (INIS)

Zhdanovich, N.S.; Kozlov, Yu.I.; Rodkin, E.A.

1977-01-01

A construction of two-channel cryostat for analysing absorption spectra in solids at 300 and 77 K is described. Measurements are made by the differential method. A specimen to be studied is placed in one of the channels and a reference specimen of the same thickness in the other. A spectral dependence of the absorption coefficient of Si alloyed with S has been obtained. Changes in the absorption are due to phototransitions of electrons from various levels of sulphur to the conduction band as the temperature is lowered from 300 to 77 K

Variations in the spectral values of specific absorption of phytoplankton

Digital Repository Service at National Institute of Oceanography (India)

Sathyendranath, S.; Lazzara, L.; Prieur, L.

Absorption spectra of laboratory cultures of eight species of phytoplankton were studied. These spectra, normalized per unit of chlorophyll a concentration (specific absorption) show variability in magnitude and spectral form. Specific absorption...

Studies on solvatochromic behavior of some monoazo derivatives using electronic absorption spectra

Energy Technology Data Exchange (ETDEWEB)

Sidir, Isa; Tasal, Erol; Guelseven, Yadigar [Department of Physics, Faculty of Arts and Sciences, Eskisehir Osmangazi University, 26480 Eskisehir (Turkey); Guengoer, Tayyar [Department of Physics, Faculty of Arts and Sciences, Akdeniz University, Antalya (Turkey); Berber, Halil [Department of Chemistry, Faculty of Sciences, Anadolu University, Eskisehir (Turkey); Oegretir, Cemil [Department of Chemistry, Faculty of Arts and Sciences, Eskisehir Osmangazi University, Eskisehir (Turkey)

2009-06-15

The electronic absorption spectra of 2',4'-dihydroxy-2-methoxyazobenzene and 4,2',4'-trihydroxyazobenzene molecules have been investigated in solvents with different polarities. The solvent dependent UV-vis spectral shifts, {nu}{sub max}, were analysed using some physical parameters such as refractive index, dielectric constant, Kamlet-Taft parameters, {alpha} (hydrogen bond donating ability) and {beta} (hydrogen bond accepting ability). The electronic transitions are assigned and the solvent induced spectral shifts have been analysed in relation to different solute-solvent interaction mechanisms using linear regression analysis. The results of fitting coefficients obtained from the analysis helped us to estimate the contribution of each type of interaction to the spectral shift in the molecule under consideration. It is concluded that the electronic character of the chemical nature of the solvent and the electronic character of substituents are the important factor for the observed solvatochromism. (author)

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

International Nuclear Information System (INIS)

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

2016-01-01

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

Spectra of alkali atoms

International Nuclear Information System (INIS)

Santoso, Budi; Arumbinang, Haryono.

1981-01-01

Emission spectra of alkali atoms has been determined by using spectrometer at the ultraviolet to infra red waves range. The spectra emission can be obtained by absorption spectrophotometric analysis. Comparative evaluations between experimental data and data handbook obtained by spark method were also presented. (author tr.)

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

International Nuclear Information System (INIS)

Gatuzz, E.; Mendoza, C.; García, J.; Lohfink, A.; Kallman, T. R.; Witthoeft, M.; 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 Å 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 Å) 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 H = 1.38 ± 0.01 × 10 21 cm –2 ; an ionization parameter of log ξ = –2.70 ± 0.023; an oxygen abundance of A O = 0.689 +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 results from previous studies. Since the oxygen abundance in warmabs is given relative to the solar standard of Grevesse and Sauval, a rescaling with the revision by Asplund et al. yields A O =0.952 +0.020 -0.013 , a value close to solar that reinforces the new standard. We identify several atomic absorption lines—Kα, Kβ, and Kγ in O I and O II and Kα in O III, O VI, and O VII—the last two probably residing in the neighborhood of the source rather than in the ISM. This is the first firm detection of oxygen K resonances with principal quantum numbers n > 2 associated with ISM cold absorption.

Coronal temperature diagnostics from high-resolution soft X-ray spectra

Science.gov (United States)

Strong, K. T.; Claflin, E. S.; Lemen, J. R.; Linford, G. A.

1988-01-01

The problem of deriving the temperature of the coronal plasma from soft X-ray spectra is discussed. Spectral atlas scans of the soft X-ray spectrum from the Flat Crystal Spectrometer on the Solar Maximum Mission are compared with theoretical predictions of the relative intensities of some of the brighter lines to determine which line intensity ratios give the most reliable temperature diagnostics. The techniques considered include line widths, He-like G ratios, intensity ratios, and ratios of lines formed by different elements. It is found that the best temperature diagnostics come from the ratios of lines formed by successive ionization stages of the same element.

Temperature dependence of low-frequency polarized Raman scattering spectra in TlInS{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Paucar, Raul; Wakita, Kazuki [Electronics and Computer Engineering, Chiba Institute of Technology, Chiba (Japan); Shim, YongGu; Mimura, Kojiro [Graduate School of Engineering, Osaka Prefecture University, Osaka (Japan); Alekperov, Oktay; Mamedov, Nazim [Institute of Physics, Azerbaijan National Academy of Sciences, Baku (Azerbaijan)

2017-06-15

In this work, we examined phase transitions in the layered ternary thallium chalcogenide TlInS{sub 2} by studying the temperature dependence of polarized Raman spectra with the aid of the Raman confocal microscope system. The Raman spectra were measured over the temperature range of 77-320 K (which includes the range of successive phase transitions) in the low-frequency region of 35-180 cm{sup -1}. The optical phonons that showed strong temperature dependence were identified as interlayer vibrations related to phase transitions, while the phonons that showed weak temperature dependence were identified as intralayer vibrations. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

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

Directory of Open Access Journals (Sweden)

T. Ridder

2011-06-01

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

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

Directory of Open Access Journals (Sweden)

Porta A.

2016-01-01

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

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

The Associated Absorption Features in Quasar Spectra of the Sloan Digital Sky Survey. I. Mg II Absorption Doublets

Science.gov (United States)

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. If associated Mg II absorbers are defined by υ r 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.

How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: A simple generalization of ground-state Kubo theory

International Nuclear Information System (INIS)

Petit, Andrew S.; Subotnik, Joseph E.

2014-01-01

In this paper, we develop a surface hopping approach for calculating linear absorption spectra using ensembles of classical trajectories propagated on both the ground and excited potential energy surfaces. We demonstrate that our method allows the dipole-dipole correlation function to be determined exactly for the model problem of two shifted, uncoupled harmonic potentials with the same harmonic frequency. For systems where nonadiabatic dynamics and electronic relaxation are present, preliminary results show that our method produces spectra in better agreement with the results of exact quantum dynamics calculations than spectra obtained using the standard ground-state Kubo formalism. As such, our proposed surface hopping approach should find immediate use for modeling condensed phase spectra, especially for expensive calculations using ab initio potential energy surfaces

Absorption measurement s in InSe single crystal under an applied electric field

International Nuclear Information System (INIS)

Ates, A.; Guerbulak, B.; Guer, E.; Yildirim, T.; Yildirim, M.

2002-01-01

InSe single crystal was grown by Bridgman-Stockberger method. Electric field effect on the absorption measurements have been investigated as a function of temperature in InSe single crystal. The absorption edge shifted towards longer wavelengths and decreased of intensity in absorption spectra under an electric field. Using absorption measurements, Urbach energy was calculated under an electric field. Applied electric field caused a increasing in the Urbach energy. At 10 K and 320 K, the first exciton energies were calculated as 1.350 and 1.311 eV for zero voltage and 1.334 and 1.301 eV for electric field respectively

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

Science.gov (United States)

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.

Good Abundances from Bad Spectra: II. Application and a New Stellar Color-Temperature Calibration

Science.gov (United States)

Jones, J. Bryn; Wyse, Rosemary F. G.; Gilmore, Gerard

1995-07-01

Stellar spectra derived from current multiple-object fiber-fed spectroscopic radial-velocity surveys, of the type feasible with, among other examples, AUTOFIB, 2dF, HYDRA, NESSIE, and the Sloan survey, differ significantly from those traditionally used for determination of stellar abundances. The spectra tend to be of moderate resolution (around 1 A) and signal-to-noise ratio (around 10-20 per resolution element), and cannot usually have reliable continuum shapes determined over wavelength ranges in excess of a few tens of Angstroms. Nonetheless, with care and a calibration of stellar effective temperature from photometry, independent of the spectroscopy, reliable iron abundances can be derived. We have developed techniques to extract true iron abundances and surface gravities from low signal-to-noise ratio, intermediate resolution spectra of G-type stars in the 4000-5000A wavelength region. The theoretical basis and calibration using synthetic spectra are described in detail in another paper (Jones, Gilmore and Wyse, 1995). The practical application of these techniques to observational data, which requires some modification from the ideal case of synthetic data, is given in the present paper. An externally-derived estimate of stellar effective temperature is required in order to constrain parameter space sufficiently; a new derivation of the V-I effective temperature relation is thus an integral part of the analysis presented here. We have derived this relationship from analysis of available relevant data for metal-poor G dwarfs, the first such calibration. We test and calibrate our techniques by analysis of spectra of the twilight sky, of member stars of the cluster M67, and of a set of field stars of known metallicity. We show that this method, combined with our new color-temperature calibration, can provide true iron abundances, with an uncertainty of less than 0.2 dex over the range of metallicty found in the Galactic thick and thin disks, from spectra

Temperature behaviour of optical parameters in (Ag3AsS3)0.3(As2S3)0.7 thin films

Science.gov (United States)

Kutsyk, Mykhailo M.; Ráti, Yosyp Y.; Izai, Vitalii Y.; Makauz, Ivan I.; Studenyak, Ihor P.; Kökényesi, Sandor; Komada, Paweł; Zhailaubayev, Yerkin; Smailov, Nurzhigit

2015-12-01

(Ag3AsS3)0.3(As2S3)0.7 thin films were deposited onto a quartz substrate by rapid thermal evaporation. The optical transmission spectra of thin films were measured in the temperature range 77-300 K. It is shown that the absorption edge spectra are described by the Urbach rule. The temperature behaviour of absorption spectra was studied, the temperature dependences of energy position of absorption edge and Urbach energy were investigated. The influence of transition from three-dimensional glass to the two-dimensional thin film as well as influence of Ag3AsS3 introduction into As2S3 on the optical parameters of (Ag3AsS3)0.3(As2S3)0.7 were analysed. The spectral and temperature behaviour or refractive index for (Ag3AsS3)0.3(As2S3)0.7 thin film were studied.

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

Science.gov (United States)

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.

Temperature dependent viscosity of cobalt ferrite / ethylene glycol ferrofluids

Science.gov (United States)

Kharat, Prashant B.; Somvanshi, Sandeep B.; Kounsalye, Jitendra S.; Deshmukh, Suraj S.; Khirade, Pankaj P.; Jadhav, K. M.

2018-04-01

In the present work, cobalt ferrite / ethylene glycol ferrofluid is prepared in 0 to 1 (in the step of 0.2) volume fraction of cobalt ferrite nanoparticles synthesized by co-precipitation method. The XRD results confirmed the formation of single phase spinel structure. The Raman spectra have been deconvoluted into individual Lorentzian peaks. Cobalt ferrite has cubic spinel structure with Fd3m space group. FT-IR spectra consist of two major absorption bands, first at about 586 cm-1 (υ1) and second at about 392 cm-1 (υ2). These absorption bands confirm the formation of spinel-structured cobalt ferrite. Brookfield DV-III viscometer and programmable temperature-controlled bath was used to study the relationship between viscosity and temperature. Viscosity behavior with respect to temperature has been studied and it is revealed that the viscosity of cobalt ferrite / ethylene glycol ferrofluids increases with an increase in volume fraction of cobalt ferrite. The viscosity of the present ferrofluid was found to decrease with increase in temperature.

Measurement of energy spectra of charged particles emitted after the absorption of stopped negative pions in carbon

International Nuclear Information System (INIS)

Mechtersheimer, G.

1978-06-01

The energy spectra of charged particles (p,d,t, 3 He, 4 He and Li-nuclei) emitted after the absorption of stopped negative pions in carbon targets of different thickness (1.227, 0.307, 0.0202 g/cm 2 ) have been measured from the experimental threshold energy of about 0.5 MeV up to the kinematical limit of about 100 MeV. The experiments have been carried out at the biomedical pion channel πE3 of the Swiss Institute of Nuclear Research (SIN). (orig.) [de

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

Science.gov (United States)

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.

Polarised IR-microscope spectra of guanidinium hydrogensulphate single crystal.

Science.gov (United States)

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.

Polarized IR-microscope spectra of guanidinium hydrogenselenate single crystal.

Science.gov (United States)

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.

X-ray optical analyses with X-Ray Absorption Package (XRAP)

International Nuclear Information System (INIS)

Wang, Zhibi; Kuzay, T.M.; Dejus, R.; Grace, T.

1994-01-01

This paper presents an X-Ray Absorption Package (XRAP) and the theoretical background for this program. XRAP is a computer code developed for analysis of optical elements in synchrotron radiation facilities. Two main issues are to be addressed: (1) generating BM (bending magnet) and ID (insertion device) spectrum and calculating their absorption in media, especially in such structural forms as variable thickness windows/filters and crystals; and (2) providing a finite difference engine for fast but sophisticated thermal and stress analyses for optical elements, such as windows and filters. Radiation cooling, temperature-dependent material properties (such as thermal conductivity and thermal expansion coefficient) etc. are taken into account in the analyses. For very complex geometry, an interface is provided directly to finite element codes such as ANSYS. Some of the present features built into XRAP include: (1) generation of BM and ID spectra; (2) photon absorption analysis of optical elements including filters, windows and mirrors, etc.; (3) heat transfer and thermal stress analyses of windows and filters and their buckling check; (4) user-friendly graphical-interface that is based on the state-of-the-art technology of GUI and X-window systems, which can be easily ported to other computer platforms; (5) postscript file output of either black/white or colored graphics for total/absorbed power, temperature, stress, spectra, etc

Synthesis and investigation of solvent effects on the ultraviolet absorption spectra of 5-substituted-4-methyl-3-cyano-6-hydroxy-2-pyridones

Directory of Open Access Journals (Sweden)

NATASA V. VALENTIC

2001-08-01

Full Text Available A number of 5-substituted-4-methyl-3-cyano-6-hydroxy-2-pyridones from cyanoacetamide and the corresponding alkyl ethyl acetoacetates were synthesized according to modified literature procedures. The alkyl ethyl acetoacetates were obtained by the reaction of C-alkylation of ethyl acetoacetate. An investigation of the reaction conditions for the synthesis of 4-methyl-3-cyano-6-hydroxy-2-pyridone from cyanoacetamide and ethyl acetoacetate in eight different solvents was also performed. The ultraviolet absorption spectra of synthesized pyridones were measured in nine different solvents in the range 200–400 nm. The effects of solvent polarity and hydrogen bonding on the absorption spectra are interpreted by means of linear solvation energy relationships using a general equation of the form n = n0 + sp* + aa + bb, where p* is a measure of the solvent polarity, a is the scale of the solvent hydrogen bond donor acidities and b is the scale of the solvent hydrogen bond acceptor basicities.

Use of the SF-8 detection spectrophotometer for measuring absorption spectra of molten salts

International Nuclear Information System (INIS)

Kotlin, V.P.; Barbanel', Yu.A.

1975-01-01

Three versions of the use of the SF-8 spectrophotometer for high-temperature measurements are described: 1) based on the standard optical scheme at temperatures of up to 400 0 C; 2) based on a modified one-wave scheme; 3) based on a modified twin-wave scheme. The external heater used in the schemes 2 and 3 ensures that measurements can be performed at temperatures of up to 1000 0 C. In order to obtain the spectra of thin-layer samples vessels with an insert are used. For operation of the spectrophotometer according to the schemes 2 and 3 te heater may in principle be replaced by a cryostat or some other external device

INFRARED AND ULTRAVIOLET SPECTRA OF METHANE DILUTED IN SOLID NITROGEN AND IRRADIATED WITH ELECTRONS DURING DEPOSITION AT VARIOUS TEMPERATURES

International Nuclear Information System (INIS)

Chin, Chih-Hao; Chen, Sian-Cong; Liu, Meng-Chen; Huang, Tzu-Ping; Wu, Yu-Jong

2016-01-01

We recorded the infrared and ultraviolet absorption spectra of CH 4 :N 2 matrix samples that underwent electron bombardment during deposition in the temperature range of 10–44 K. In contrast to a previous experiment on the IR spectroscopy of electron-bombarded icy samples, methyl and azide radicals became the main products upon electron bombardment during deposition; furthermore, reduced production of nitrile species was observed for deposition at 10 and 20 K. On the other hand, for deposition above 33 K, the observed bands of the radical species (such as methyl and azide) decreased, and bands of large nitriles appeared. This observation may suggest that radical species easily diffuse and recombine to form more complex molecules in solid nitrogen at higher temperatures. Further measurements of similar samples at 10–33 K in the UV region revealed the intense band of azide radicals at 272.5 nm and weak, broad, overlapping features of methyl and azide radicals in the 225–197 nm region. For deposition at 44 K, only a broad feature centered at 219.4 nm was observed, and the possible carriers of nitrile species were proposed based on the corresponding IR spectrum and theoretical predictions of excitation energy. This band is similar to the observed absorption feature of Pluto’s surface recorded by the Hubble telescope in terms of both band position and bandwidth. Our findings therefore further support the suggestion that complex nitrile species may exist on the surface of Pluto.

Interrelationship of crystal structure, infrared spectra and physicochemical properties of perovskites

Energy Technology Data Exchange (ETDEWEB)

Bazuev, G V; Shveikin, G P [AN SSSR, Sverdlovsk. Inst. Khimii

1975-12-01

In the range 400-800 cm/sup -1/ a study has been made of infrared absorption spectra of perowskites ABO/sub 3/, where A is a rare-earth element or yttrium, B is Ti or V. A common feature of the infrared absorption spectra of perowskites ABO/sub 3/ is the presence of two intensive wide bands in the range 400-700 cm/sup -1/ one of which (low-frequency) is splitted into two or three components. The spectrum of LaTiO/sub 3/ is distinguished from spectra of other compounds. In the range measured this compound is non-transparent for electromagnetic radiation. On the basis of determination of temperature dependences of the electric resistance it is found that LaTiO/sub 3/ has metallic conductivity unlike other perowskites studied which are semiconductors. The spectrum of EuTiO/sub 3/ also differs from other spectra. It is close in its structure and position of bands to the spectrum of cubic perowskite, SrTiO/sub 3/. The splitting of the low-frequency band into two and in the case of TbVO/sub 3/ into three components is caused by deformation of crystal structures of these compounds. A direct dependence between the value of splitting and the deformation degree is observed.

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

Energy Technology Data Exchange (ETDEWEB)

Bloemsma, E.A.; Silvis, M.H.; Stradomska, A.; Knoester, J., E-mail: j.knoester@rug.nl

2016-12-20

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

Ruthenium(II) chloro-bis(bipyridyl) complexes with substituted pyridine ligands: interpretation of their electronic absorption spectra

International Nuclear Information System (INIS)

Sizova, O.V.; Ershov, A.Yu.; Ivanova, N.V.; Shashko, A.D.; Kutejkina-Teplyakova, A.V.

2003-01-01

A number of complexes cis-[Ru(Bipy) 2 (L)(Cl)](BF 4 ), where Bipy-2,2'-bipyridine, L-pyridine, 4-aminopyridine, 4-picoline, nicotinamide, isonicotinamide, 3- and 4-cyanopyridine, 4,4'-bipyridine, trans-1,2-bis(4-pyridyl)ethylene, 4,4'-azopyridine, pyrazine, imidazole and NH 3 , were prepared. Using the CINDO-CI semiempirical method the energies and intensities of transition in electronic absorption spectra (EAS) of the complexes were calculated. It is shown that major differences in EAS of the compounds stem from position of transitions with charge transfer d π (Ru)→π*(L) [ru

Second and third peaks in the non-resonant microwave absorption spectra of superconducting Bi2212 crystals

CSIR Research Space (South Africa)

Srinivasu, V V

2010-04-01

Full Text Available . Bhat, S.V., Ganguly, P., Ramakrishnan, T.V., Rao, C.N.R.: J. Phys. C 20, L559 (1987) 2. Blazey, K.W., Muller, K.A., Bednorz, J.G., Berlinger, W., Amoretti, G., Buluggiu, E., Vera, A., Matacotta, F.C.: Phys. Rev. B 36, 7241 (1987) 3. Kachaturyan, K... 10.1007/s10948-009-0530-5 O R I G I NA L PA P E R Second and Third Peaks in the Non-resonant Microwave Absorption Spectra of Superconducting Bi2212 Crystals V.V. Srinivasu Received: 19 August 2009 / Accepted: 25 August 2009 ' Springer Science...

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

Science.gov (United States)

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.

Absorption signatures of warm-hot gas at low redshift : Ne VIII

NARCIS (Netherlands)

Tepper-García, T

2013-01-01

At z {lt} 1 a large fraction of the baryons is thought to reside in diffuse gas that has been shock-heated to high temperatures (10$^{5}$-10$^{6}$ K). Absorption by the 770.41, 780.32 å doublet of Ne VIII in quasar spectra represents a unique tool to study this elusive warm-hot phase. We have

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

Temperature sensitivity of differential absorption lidar measurements of water vapor in the 720-nm region

Science.gov (United States)

Browell, Edward V.; Ismail, Syed; Grossmann, Benoist E.

1991-01-01

Recently measured properties of water vapor (H2O) absorption lines have been used in calculations to evalute the temperature sensitivity of differential absorption lidar (Dial) H2O measurements. This paper estimates the temperature sensitivity of H2O lines in the 717-733-nm region for both H2O mixing ratio and number density measurements, and discusses the influence of the H2O line ground state energies E-double-prime, the H2O absorption linewidths, the linewidth temperature dependence parameter, and the atmospheric temperature and pressure variations with altitude and location on the temperature sensitivity calculations. Line parameters and temperature sensitivity calculations for 67 H2O lines in the 720-nm band are given which can be directly used in field experiments. Water vapor lines with E-double-prime values in the 100-300/cm range were found to be optimum for Dial measurements of H2O number densities, while E-double-prime values in the 250-500/cm range were found to be optimum for H2O mixing ratio measurements.

A double cell for X-ray absorption spectrometry of atomic Zn

CERN Document Server

Mihelic, A; Arcon, I; Padeznik-Gomilsek, J; Borowski, M

2002-01-01

A high-temperature cell with a double wall design has been constructed for X-ray absorption spectrometry of metal vapors. The inner cell, assembled from a corundum tube and thin plates without welding or reshaping, serves as a container of the vapor sample. It is not vacuum tight: instead, the outer tube provides inert atmosphere. Several spectra of K-edge atomic absorption of Zn were obtained in the stationary working regime below the Zn boiling point. The K-edge profile shows an extremely strong resonance and, above the continuum threshold, coexcitations of the outer electrons.

[Influence of cold spot temperature on 253.7 nm resonance spectra line of electrodeless discharge lamps].

Science.gov (United States)

Dong, Jin-yang; Zhang, Gui-xin; Wang, Chang-quan

2012-01-01

As a kind of new electric light source, electrodeless discharge lamps are of long life, low mercury and non-stroboscopic light. The lighting effect of electrodeless discharge lamps depends on the radiation efficiency of 253.7 nm resonance spectra line to a large extent. The influence of cold temperature on 253.7 nm resonance spectra line has been studied experimentally by atomic emission spectral analysis. It was found that the radiation efficiency of 253.7 nm resonance spectra line is distributed in a nearly normal fashion with the variation of cold spot temperature, in other words, there is an optimum cold spot temperature for an electrodeless discharge lamp. At last, the results of experiments were analyzed through gas discharge theory, which offers guidance to the improvement of lighting effect for electrodeless discharge lamps.

Ultrafast time-resolved absorption spectroscopy of geometric isomers of xanthophylls

Science.gov (United States)

Niedzwiedzki, Dariusz M.; Enriquez, Miriam M.; LaFountain, Amy M.; Frank, Harry A.

2010-07-01

This paper presents an ultrafast optical spectroscopic investigation of the excited state energies, lifetimes and spectra of specific geometric isomers of neoxanthin, violaxanthin, lutein, and zeaxanthin. All- trans- and 15,15'- cis-β-carotene were also examined. The spectroscopy was done on molecules purified by HPLC frozen immediately to inhibit isomerization. The spectra were taken at 77 K to maintain the configurations and to provide better spectral resolution than seen at room temperature. The kinetics reveal that for all of the molecules except neoxanthin, the S 1 state lifetime of the cis isomers is shorter than that of the all- trans isomers. The S 1 excited state energies of all the isomers were determined by recording S 1 → S 2 transient absorption spectra. The results obtained in this manner at cryogenic temperatures provide an unprecedented level of precision in the measurement of the S 1 energies of these xanthophylls, which are critical components in light-harvesting pigment-protein complexes of green plants.

Structure and dynamics in liquid water from x-ray absorption spectroscopy

International Nuclear Information System (INIS)

Wernet, Philippe

2009-01-01

Oxygen K-edge x-ray absorption spectra of water are discussed. The spectra of gas-phase water, liquid water and ice illustrate the sensitivity of oxygen K-edge x-ray absorption spectroscopy to hydrogen bonding in water. Transmission mode spectra of amorphous and crystalline ice are compared to x-ray Raman spectra of ice. The good agreement consolidates the experimental spectrum of crystalline ice and represents an incentive for theoretical calculations of the oxygen K-edge absorption spectrum of crystalline ice. Time-resolved infrared-pump and x-ray absorption probe results are finally discussed in the light of this structural interpretation.

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

Science.gov (United States)

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.

Microwave heating behavior and microwave absorption properties of barium titanate at high temperatures

Directory of Open Access Journals (Sweden)

K. Kashimura

2016-06-01

Full Text Available The temperature dependence of the microwave absorption behavior of BaTiO3 particles was investigated over various frequencies and temperatures of 25-1000 ∘C. First, using both the coaxial transmission line method and the cavity perturbation method by a network analyzer, the real and imaginary parts of the relative permittivity of BaTiO3 ( ε r ′ and ε r ″ , respectively were measured, in order to improve the reliability of the data obtained at 2.45 GHz. The imaginary parts of the relative permittivity as measured by the two methods were explored by their heating behaviors. Furthermore, the temperature dependence of the microwave absorption behavior of BaTiO3 particles was investigated for frequencies of 2.0-13.5 GHz and temperatures of 25-1000 ∘C using the coaxial transmission line method.

Temperature effect on water absorption in an improved periwinkle ...

African Journals Online (AJOL)

Studies have been carried out on the water absorption of the improved periwinkle reinforced cement stabilized lateritic bricks. These bricks were produced at different cement to laterite to periwinkle ratio of 1:3:1, 2:3:1, 3:3:1, 3:2:1, 3:1:1, and fired at an elevated temperature of 10000C and 11500C, respectively. From the ...

Subgap Absorption in Conjugated Polymers

Science.gov (United States)

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 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.

Color centers in KCN: ferro-elastic alignment and free optical absorption of phonons

International Nuclear Information System (INIS)

Grillo, M.L.N.

1983-01-01

Some color centers in KCN pure and KCL or KOH doped are studied. The used tecniques for detection of these color centers were optical absorption and electron paramagnetic resonance (EPR). To obtain this color centers crystals were always exposed to X-rays. With an optical absorption technique, one color center was analysed after X-ray irradiation followed by a suitable photochemical process. Throught the EPR technique the F center and three other centers produced by radiation damage were observed through several KCN solid phases. As in the orthorhombic and ferroelastic phase (temperatures between 168K and 83K), the crystals of KCN present one multidomain structure responsable for strong light scattering on the optical absorption spectra and EPR spectra that does not present the resolved lines formed above 168K, one system of aligned domains was obtained through mechanical stress built specifically to be capable of reducing the number of distinct domain, and this allowed us to observe of partially resolved EPR lines. (Auhtor) [pt

Absorption and emission spectroscopic characterisation of 8-amino-riboflavin

Energy Technology Data Exchange (ETDEWEB)

Tyagi, A.; Zirak, P. [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetsstrasse 31, D-93053 Regensburg (Germany); Penzkofer, A., E-mail: alfons.penzkofer@physik.uni-regensburg.de [Institut II - Experimentelle und Angewandte Physik, Universitaet Regensburg, Universitaetsstrasse 31, D-93053 Regensburg (Germany); Mathes, T.; Hegemann, P. [Institut fuer Biologie/Experimentelle Biophysik, Humboldt Universitaet zu Berlin, Invalidenstrasse 42, D-10115 Berlin (Germany); Mack, M. [Institut fuer Technische Mikrobiologie, Hochschule Mannheim, Paul-Wittsack-Str. 10, D-68163 Mannheim (Germany); Ghisla, S. [Universitaet Konstanz, Fakultaet fuer Biologie, P.O. Box 5560-M644, D-78457 Konstanz (Germany)

2009-10-16

The flavin dye 8-amino-8-demethyl-D-riboflavin (AF) in the solvents water, DMSO, methanol, and chloroform/DMSO was studied by absorption and fluorescence spectroscopy. The first absorption band is red-shifted compared to riboflavin, and blue-shifted compared to roseoflavin (8-dimethylamino-8-demethyl-D-riboflavin). The fluorescence quantum yield of AF in the studied solvents varies between 20% and 50%. The fluorescence lifetimes were found to be in the 2-5 ns range. AF is well soluble in DMSO, weakly soluble in water and methanol, and practically insoluble in chloroform. The limited solubility causes AF aggregation, which was seen in differences between measured absorption spectra and fluorescence excitation spectra. Light scattering in the dye absorption region is discussed and approximate absorption cross-section spectra are determined from the combined measurement of transmission and fluorescence excitation spectra. The photo-stability of AF was studied by prolonged light exposure. The photo-degradation routes of AF are discussed.

Absorption and emission spectroscopic characterisation of 8-amino-riboflavin

Science.gov (United States)

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.

Absorption and emission spectroscopic characterisation of 8-amino-riboflavin

International Nuclear Information System (INIS)

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

2009-01-01

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.

Collision-induced absorption by D2 pairs in the first overtone band at 77, 201 and 298 K

International Nuclear Information System (INIS)

Abu-Kharma, M.; Gillard, P.G.; Reddy, S.P.

2006-01-01

Collision induced absorption (CIA) spectra of pure D 2 in the first overtone region from 5250 to 7250 cm -1 , recorded at 77, 201 and 298 K, have been analyzed. The observed spectra at 77, 201 and 298 K were modelled by a total of 92, 214 and 267 components respectively of double vibrational transitions at room temperature of the type X 2 (J) +X 0 (J) and X 1 (J) + X 1 (J), where X is O, Q or S transitions. Profile analyses of the spectra were carried out using the Birnbaum-Cohen line-shape function for the individual components of the band, and characteristic line shape parameters were determined from the analysis. The observed and calculated profiles agree well over the whole overtone band, and the agreement is better than 97% in the three cases studied. Binary and ternary absorption coefficients were determined from the integrated absorption of the band. (authors)

Chemometric evaluation of temperature-dependent surface-enhanced Raman spectra of riboflavin: What is the best multivariate approach to describe the effect of temperature?

Science.gov (United States)

Kokaislová, Alžběta; Kalhousová, Milena; Gráfová, Michaela; Matějka, Pavel

2014-10-01

Riboflavin is an essential nutrient involved in energetic metabolism. It is used as a pharmacologically active substance in treatment of several diseases. From analytical point of view, riboflavin can be used as an active part of sensors for substances with affinity to riboflavin molecules. In biological environment, metal substrates coated with riboflavin are exposed to temperatures that are different from room temperature. Hence, it is important to describe the influence of temperature on adsorbed molecules of riboflavin, especially on orientation of molecules towards the metal surface and on stability of adsorbed molecular layer. Surface-enhanced Raman scattering (SERS) spectroscopy is a useful tool for investigation of architecture of molecular layers adsorbed on metal surfaces because the spectral features in SERS spectra change with varying orientation of molecules towards the metal surface, as well as with changes in mutual interactions among adsorbed molecules. In this study, riboflavin was adsorbed on electrochemically prepared massive silver substrates that were exposed to temperature changes according to four different temperature programs. Raman spectra measured at different temperatures were compared considering positions of spectral bands, their intensities, bandwidths and variability of all these parameters. It was found out that increase of substrate temperature up to 50 °C does not lead to any observable decomposition of riboflavin molecules, but the changes of band intensity ratios within individual spectra are apparent. To distinguish sources of variability beside changes in band intensities and widths, Principal Component Analysis (PCA) was applied. Discriminant Analysis (DA) was used to explore if the SERS spectra can be separated according to temperature. The results of Partial Least Squares (PLS) regression demonstrate the possibility to predict the sample temperature using SERS spectral features. Results of all performed experiments and

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

International Nuclear Information System (INIS)

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

2004-01-01

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 2 Ge 0.8 Cr 0.2 O 4 , Ba 2 Ge 0.1 Cr 0.9 O 4 , Sr 2 CrO 4 , Ca 2 (PO 4 ) x (CrO 4 ) 1-x Cl (x=0.25,0.5), Ca 5 (CrO 4 ) 3 Cl, CrO 3 , the octahedrally coordinated compounds Cr(II)-acetate, CrCl 3 , CrF 3 , Cr 2 O 3 , KCr(SO 4 ) 2 · 12H 2 O, 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

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

Science.gov (United States)

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.

Influence of annealing temperature on Raman and photoluminescence spectra of electron beam evaporated TiO₂ thin films.

Science.gov (United States)

Vishwas, M; Narasimha Rao, K; Chakradhar, R P S

2012-12-01

Titanium dioxide (TiO(2)) thin films were deposited on fused quartz substrates by electron beam evaporation method at room temperature. The films were annealed at different temperatures in ambient air. The surface morphology/roughness at different annealing temperatures were analyzed by atomic force microscopy (AFM). The crystallinity of the film has improved with the increase of annealing temperature. The effect of annealing temperature on optical, photoluminescence and Raman spectra of TiO(2) films were investigated. The refractive index of TiO(2) films were studied by envelope method and reflectance spectra and it is observed that the refractive index of the films was high. The photoluminescence intensity corresponding to green emission was enhanced with increase of annealing temperature. The peaks in Raman spectra depicts that the TiO(2) film is of anatase phase after annealing at 300°C and higher. The films show high refractive index, good optical quality and photoluminescence characteristics suggest that possible usage in opto-electronic and optical coating applications. Copyright © 2012 Elsevier B.V. All rights reserved.

VUV-absorption cross section of CO2 at high temperatures and impact on exoplanet atmospheres

Directory of Open Access Journals (Sweden)

Venot Olivia

2014-02-01

Full Text Available Ultraviolet (UV absorption cross sections are an essential ingredient of photochemical atmosphere models. Exoplanet searches have unveiled a large population of short-period objects with hot atmospheres, very different from what we find in our solar system. Transiting exoplanets whose atmospheres can now be studied by transit spectroscopy receive extremely strong UV fluxes and have typical temperatures ranging from 400 to 2500 K. At these temperatures, UV photolysis cross section data are severely lacking. Our goal is to provide high-temperature absorption cross sections and their temperature dependency for important atmospheric compounds. This study is dedicated to CO2, which is observed and photodissociated in exoplanet atmospheres. We performed these measurements for the 115 - 200 nm range at 300, 410, 480, and 550 K. In the 195 - 230 nm range, we worked at seven temperatures between 465 and 800 K. We found that the absorption cross section of CO2 is very sensitive to temperature, especially above 160 nm. Within the studied range of temperature, the CO2 cross section can vary by more than two orders of magnitude. This, in particular, makes the absorption of CO2 significant up to wavelengths as high as 230 nm, while it is negligible above 200 nm at 300 K. To investigate the influence of these new data on the photochemistry of exoplanets, we implemented the measured cross section into a 1D photochemical model. The model predicts that accounting for this temperature dependency of CO2 cross section can affect the computed abundances of NH3, CO2, and CO by one order of magnitude in the atmospheres of hot Jupiter and hot Neptune.

Effective temperatures and radiation spectra for a higher-dimensional Schwarzschild-de Sitter black hole

Science.gov (United States)

Kanti, P.; Pappas, T.

2017-07-01

The absence of a true thermodynamical equilibrium for an observer located in the causal area of a Schwarzschild-de Sitter spacetime has repeatedly raised the question of the correct definition of its temperature. In this work, we consider five different temperatures for a higher-dimensional Schwarzschild-de Sitter black hole: the bare T0, the normalized TBH, and three effective ones given in terms of both the black-hole and cosmological horizon temperatures. We find that these five temperatures exhibit similarities but also significant differences in their behavior as the number of extra dimensions and the value of the cosmological constant are varied. We then investigate their effect on the energy emission spectra of Hawking radiation. We demonstrate that the radiation spectra for the normalized temperature TBH—proposed by Bousso and Hawking over twenty years ago—leads to the dominant emission curve, while the other temperatures either support a significant emission rate only in a specific Λ regime or have their emission rates globally suppressed. Finally, we compute the bulk-over-brane emissivity ratio and show that the use of different temperatures may lead to different conclusions regarding the brane or bulk dominance.

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

Science.gov (United States)

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.

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

Science.gov (United States)

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.

The fundamental absorption edge in MnIn{sub 2}Se{sub 4} layer semi-magnetic semiconductor

Energy Technology Data Exchange (ETDEWEB)

Rincón, C., E-mail: crincon@ula.ve [Centro de Estudios de Semiconductores, Departamento de Física, Facultad de Ciencias, Universidad de Los Andes, Mérida (Venezuela, Bolivarian Republic of); Torrres, T.E. [Laboratorio de Magnetismo, Departamento de Física, Facultad de Ciencias, Universidad de Los Andes, Mérida (Venezuela, Bolivarian Republic of); Instituto de Nanociencia de Aragón, Laboratorio de Microscopías Avanzadas, Universidad de Zaragoza 50009, Zaragoza (Spain); Departamento de Física de la Materia Condensada, Facultad de Ciencias, Universidad de Zaragoza 50009, Zaragoza, Spain. (Spain); Sagredo, V. [Laboratorio de Magnetismo, Departamento de Física, Facultad de Ciencias, Universidad de Los Andes, Mérida (Venezuela, Bolivarian Republic of); Jiménez-Sandoval, Sergio J.; Mares-Jacinto, E. [CINVESTAV Querétaro, Libramiento Norponiente N° 2000, Frac. Real de Juriquilla, Querétaro, Qro. 76230 (Mexico)

2015-11-15

From the study of the optical absorption coefficient and photoluminescence spectra of the layer semi-magnetic semiconductor MnIn{sub 2}Se{sub 4} the nature of its fundamental absorption edge is established. It is found that the lowest-energy-gap of this compound is allowed-indirect between parabolic bands that vary from about 1.55–1.43 eV in the temperature range from 10 K to room temperature. In addition, two allowed direct band-to-band transitions beginning at 1.72 and 1.85 eV at 295 K, and at 1.82 and 1.96 eV at 10 K which are related to optical absorption processes between the uppermost Γ{sub 4}(z) and the middle Γ{sub 5}(x) valence bands and the conduction band respectively, are observed in the high energy range. It is also found that the crystal field splitting parameter (Δ{sub cf}) of MnIn{sub 2}Se{sub 4} is of about 0.15 eV nearly independent of the temperature. At energies around 2.2 eV a photoluminescence band related to internal transitions between d-excited levels of Mn{sup +2} ion to its {sup 6}A{sub 1} ground state is also observed in spectra.

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-07-01

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

Wavelength calibration of imaging spectrometer using atmospheric absorption features

Science.gov (United States)

Zhou, Jiankang; Chen, Yuheng; Chen, Xinhua; Ji, Yiqun; Shen, Weimin

2012-11-01

Imaging spectrometer is a promising remote sensing instrument widely used in many filed, such as hazard forecasting, environmental monitoring and so on. The reliability of the spectral data is the determination to the scientific communities. The wavelength position at the focal plane of the imaging spectrometer will change as the pressure and temperature vary, or the mechanical vibration. It is difficult for the onboard calibration instrument itself to keep the spectrum reference accuracy and it also occupies weight and the volume of the remote sensing platform. Because the spectral images suffer from the atmospheric effects, the carbon oxide, water vapor, oxygen and solar Fraunhofer line, the onboard wavelength calibration can be processed by the spectral images themselves. In this paper, wavelength calibration is based on the modeled and measured atmospheric absorption spectra. The modeled spectra constructed by the atmospheric radiative transfer code. The spectral angle is used to determine the best spectral similarity between the modeled spectra and measured spectra and estimates the wavelength position. The smile shape can be obtained when the matching process across all columns of the data. The present method is successful applied on the Hyperion data. The value of the wavelength shift is obtained by shape matching of oxygen absorption feature and the characteristics are comparable to that of the prelaunch measurements.

Tailoring defect structure and optical absorption of porous anodic aluminum oxide membranes

International Nuclear Information System (INIS)

Yan Hongdan; Lemmens, Peter; Wulferding, Dirk; Shi, Jianmin; Becker, Klaus Dieter; Lin, Chengtian; Lak, Aidin; Schilling, Meinhard

2012-01-01

Defects influence the optical and electronic properties of nanostructured materials that may be relevant for applications. In self-organized anodic aluminum oxide (AAO) templates we have investigated the effect of annealing, doping and nanoscale metal deposition. Optical absorption spectroscopy has been used as a sensitive probe for the defect density in AAO templates. The electronic spectra are found to be dominated by bands which originate from oxygen-deficient color centers (F + , F and F 2 ). In annealing studies, the integrated absorption of the bands changes non-monotonically with annealing temperature and annealing time. This demonstrates that the concentration of defects can be optimized to tailor the optical properties of the AAO. Metallic Au wires are deposited in the template to establish a plasmonic template or array. The investigations provide an interesting insight into the interplay of reactivity and diffusivity on nanoscales. - Highlights: ► Preparation of metal wire arrays in oxide templates with tailored plasmonic properties. ► Oxygen defects are characterized using optical absorption and fluorescence. ► Optical absorption spectra are assigned to energy levels of oxygen vacancies (color centers). ► Annealing and electrodeposition of Au wires minimize defects maintaining the morphology.

Subgap absorption in conjugated polymers

Energy Technology Data Exchange (ETDEWEB)

Sinclair, M.; Seager, C.H. (Sandia National Labs., Albuquerque, NM (USA)); McBranch, D.; Heeger, A.J. (California Univ., Santa Barbara, CA (USA)); Baker, G.L. (Bell Communications Research, Inc., Red Bank, NJ (USA))

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 refs., 4 figs.

A novel absorption refrigeration cycle for heat sources with large temperature change

International Nuclear Information System (INIS)

Yan, Xiaona; Chen, Guangming; Hong, Daliang; Lin, Shunrong; Tang, Liming

2013-01-01

To increase the use efficiency of available thermal energy in the waste gas/water, a novel high-efficient absorption refrigeration cycle regarded as an improved single-effect/double-lift configuration is proposed. The improved cycle using an evaporator/absorber (E/A) promotes the coefficient of performance and reduces the irreversible loss. Water–lithium bromide is used as the working pair and a simulation study under the steady working conditions is conducted. The results show that the temperature of waste gas discharged is about 20 °C lower than that of the conventional single-effect cycle and the novel cycle we proposed can achieve more cooling capacity per unit mass of waste gas/water at the simulated working conditions. -- Graphical abstract: Pressure – temperature diagram for water – lithium bromide. Highlights: ► A novel waste heat-driven absorption refrigeration cycle is presented. ► The novel cycle can reject heat at much lower temperature. ► The available temperature range of heat source of the proposed cycle is wider. ► Multiple heat sources with different temperatures can be used in the novel cycle

Absorption spectra of trapped holes in anatase TiO2

DEFF Research Database (Denmark)

Zawadzki, Pawel

2013-01-01

absorption spectroscopy (TAS), but the understanding of the optical absorption due to trapped carriers in TiO2 is incomplete. On the basis of the generalized Δ self-consistent field density functional theory (Δ-SCF DFT) calculations, we attribute the experimentally observed absorption band at 430-550 nm...

Upper limits for stratospheric H2O2 and HOCl from high resolution balloon-borne infrared solar absorption spectra

Science.gov (United States)

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

1985-01-01

Solar absorption spectra from two stratospheric balloon flights have been analyzed for the presence of H2O2 and HOCl absorption in the 1230.0 to 1255.0 per cm region. The data were recorded at 0.02 per cm resolution during sunset with the University of Denver interferometer system on October 27, 1978 and March 23, 1981. Selected spectral regions were analyzed with the technique of nonlinear least squares spectral curve fitting. Upper limits of 0.33 ppbv for H2O2 and 0.36 ppbv for HOCl near 28 km are derived from the 1978 flight data while upper limits of 0.44 ppbv for H2O2 and 0.43 ppbv for HOCl at 29.5 km are obtained from the 1981 flight data.

Experimental study and calculations of nitric oxide absorption in the γ(0,0) and γ(1,0) bands for strong temperature conditions

International Nuclear Information System (INIS)

Trad, H.; Higelin, P.; Djebaieli-Chaumeix, N.; Mounaim-Rousselle, C.

2005-01-01

Absorption spectra of nitric oxide in the γ(0,0) and γ(1,0) bands have been measured for hard temperature conditions up to 1700 K in order to validate a model for the simulation of these two bands. The good agreement between experiments and calculations (relative errors of 2-5% for the γ(0,0) band and 10-15% for the γ(1,0) band) consolidates the two important assumptions concerning the intermediate Hund's case between (a) and (b) for the X 2 Π state of the γ(0,0) and γ(1,0) absorption bands and the use of collisional broadening parameters of γ(0,0) to simulate the γ(1,0) band. Using this simulation, a study of the Beer-Lambert law behavior at high temperature has been carried out. With the instrument resolution used for these experiments, it was shown that a correction of the Beer-Lambert law is necessary. To apply this technique for the measurements of NO concentrations inside the combustion chamber of an optical SI engine, a new formulation of the Beer-Lambert law has been introduced, since the modified form proposed in the literature is no longer applicable in the total column range of interest

Detection of the Galactic Warm Neutral Medium in HI 21cm absorption

Science.gov (United States)

Patra, Narendra Nath; Kanekar, Nissim; Chengalur, Jayaram N.; Roy, Nirupam

2018-05-01

We report a deep Giant Metrewave Radio Telescope (GMRT) search for Galactic HI 21cm absorption towards the quasar B0438-436, yielding the detection of wide, weak HI 21cm absorption, with a velocity-integrated HI 21cm optical depth of 0.0188 ± 0.0036 km s-1. Comparing this with the HI column density measured in the Parkes Galactic All-Sky Survey gives a column density-weighted harmonic mean spin temperature of 3760 ± 365 K, one of the highest measured in the Galaxy. This is consistent with most of the HI along the sightline arising in the stable warm neutral medium (WNM). The low peak HI 21cm optical depth towards B0438-436 implies negligible self-absorption, allowing a multi-Gaussian joint decomposition of the HI 21cm absorption and emission spectra. This yields a gas kinetic temperature of T_k ≤ (4910 ± 1900) K, and a spin temperature of T_s = (1000 ± 345) K for the gas that gives rise to the HI 21cm absorption. Our data are consistent with the HI 21cm absorption arising from either the stable WNM, with T_s ≪ T_k, T_k ≈ 5000 K, and little penetration of the background Lyman-α radiation field into the neutral hydrogen, or from the unstable neutral medium, with T_s ≈ T_k ≈ 1000K.

X-ray absorption spectroscopy of aluminum z-pinch plasma with tungsten backlighter planar wire array source

Energy Technology Data Exchange (ETDEWEB)

Osborne, G. C.; Kantsyrev, V. L.; Safronova, A. S.; Esaulov, A. A.; Weller, M. E.; Shrestha, I.; Shlyaptseva, V. V. [Physics Department, University of Nevada, Reno, Reno, Nevada 89557 (United States); Ouart, N. D. [Naval Research Laboratory, Washington, D.C. 20375 (United States)

2012-10-15

Absorption features from K-shell aluminum z-pinch plasmas have recently been studied on Zebra, the 1.7 MA pulse power generator at the Nevada Terawatt Facility. In particular, tungsten plasma has been used as a semi-backlighter source in the generation of aluminum K-shell absorption spectra by placing a single Al wire at or near the end of a single planar W array. All spectroscopic experimental results were recorded using a time-integrated, spatially resolved convex potassium hydrogen phthalate (KAP) crystal spectrometer. Other diagnostics used to study these plasmas included x-ray detectors, optical imaging, laser shadowgraphy, and time-gated and time-integrated x-ray pinhole imagers. Through comparisons with previous publications, Al K-shell absorption lines are shown to be from much lower electron temperature ({approx}10-40 eV) plasmas than emission spectra ({approx}350-500 eV).

UV absorption cross-sections of selected sulfur-containing compounds at temperatures up to 500°C

DEFF Research Database (Denmark)

Grosch, Helge; Fateev, Alexander; Clausen, Sønnik

2015-01-01

The temperature dependence of the ultraviolet absorption cross-sections of three different sulfur containing compounds, hydrogen sulfide (H2S), carbon disulfide (CS2) and carbonyl sulfide (OCS), are presented between 200nm and 360nm at a resolution of 0.018nm. The absorption cross-sections for each...... compound are initially compared with those available in the literature, followed by the discussion of the measurements and their spectral features at three temperatures up to 500°C/773K. Uncertainties in the measured absorption cross-sections are also addressed....

Extended x-ray absorption fine structure spectroscopy and x-ray absorption near edge spectroscopy study of aliovalent doped ceria to correlate local structural changes with oxygen vacancies clustering

Energy Technology Data Exchange (ETDEWEB)

Shirbhate, S. C.; Acharya, S. A., E-mail: saha275@yahoo.com [Department of Physics, Rashtrasant Tukadoji Maharaj Nagpur University, Nagpur 440033 (India); Yadav, A. K. [Atomic and molecular Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)

2016-04-04

This study provides atomic scale insight to understand the role of aliovalent dopants on oxygen vacancies clustering and dissociation mechanism in ceria system in order to enhance the performance of oxy-ion conductor. Dopants induced microscale changes in ceria are probed by extended X-ray absorption fine structure spectroscopy, X-ray absorption near edge spectra, and Raman spectroscopy. The results are explored to establish a correlation between atomic level structural changes (coordination number, interatomic spacing) → formation of dimer and trimer type cation-oxygen vacancies defect complex (intrinsic and extrinsic) → dissociation of oxygen vacancies from defect cluster → ionic conductivity temperature. It is a strategic approach to understand key physics of ionic conductivity mechanism in order to reduce operating temperature of electrolytes for intermediate temperature (300–450 °C) electrochemical devices for the first time.

Spectra calculations in central and wing regions of CO2 IR bands between 10 and 20 μm. III: atmospheric emission spectra

International Nuclear Information System (INIS)

Niro, F.; Clarmann, T. von; Jucks, K.; Hartmann, J.-M.

2005-01-01

A theoretical model for the prediction of CO 2 absorption in both central and wing regions of infrared absorption bands was presented in the companion paper I. It correctly accounts for line-mixing effects and was validated by comparisons with laboratory spectra in the 600-1000 cm -1 region. This quality was confirmed using atmospheric transmissions measured by solar occultation experiments in the second paper. The present work completes these studies by now considering atmospheric emission in the 10-20 μm range. Comparisons are made between computed atmospheric radiances and measurements obtained using four different Fourier transform experiments collecting spectra for nadir, up-looking, as well as limb (from balloon and satellite) geometries. Our results confirm that using a Voigt model can lead to very large errors that affect the spectrum more than 300 cm -1 away from the center of the CO 2 ν 2 band. They also demonstrate the capability of our model to represent accurately the radiances in the entire region for a variety of atmospheric paths. This success opens interesting perspectives for the sounding of pressure and temperature profiles, particularly at low altitudes. Another benefit of the quality of the model should be an increased accuracy in the retrieval of atmospheric state parameters from broad features in the measured spectra (clouds, aerosols, heavy trace gases)

A furnace and temperature controller for optical absorption studies with a spectrophotometer

International Nuclear Information System (INIS)

Mariani Rogat, F.

1975-01-01

The design and main features of a furnace with a temperature controller and programmer are shown. This system allows to measure the optical absorption spectrum of a sample from room temperature to 400 deg C, in a double beam spectrophotometer Perkin Elmer 350. The sample temperature can be linearly increased at different heating rates between 4 and 38 deg C/min. The temperature ramp can be stopped at any desired point and the sample temperature shall be stabilized in less than one minute. This temperature shall be kept constant within 0.5 deg C for hours. The sample is heated in vacuum. (author)

Temperature dependence of Brillouin light scattering spectra of acoustic phonons in silicon

International Nuclear Information System (INIS)

Olsson, Kevin S.; Klimovich, Nikita; An, Kyongmo; Sullivan, Sean; Weathers, Annie; Shi, Li; Li, Xiaoqin

2015-01-01

Electrons, optical phonons, and acoustic phonons are often driven out of local equilibrium in electronic devices or during laser-material interaction processes. The need for a better understanding of such non-equilibrium transport processes has motivated the development of Raman spectroscopy as a local temperature sensor of optical phonons and intermediate frequency acoustic phonons, whereas Brillouin light scattering (BLS) has recently been explored as a temperature sensor of low-frequency acoustic phonons. Here, we report the measured BLS spectra of silicon at different temperatures. The origins of the observed temperature dependence of the BLS peak position, linewidth, and intensity are examined in order to evaluate their potential use as temperature sensors for acoustic phonons

Collision-induced absorption by D{sub 2} pairs in the first overtone band at 77, 201 and 298 K

Energy Technology Data Exchange (ETDEWEB)

Abu-Kharma, M.; Gillard, P.G.; Reddy, S.P. [Memorial University of Newfoundland, Dept. of Physics and Physical Oceanography, Newfoundland (Canada)

2006-01-15

Collision induced absorption (CIA) spectra of pure D{sub 2} in the first overtone region from 5250 to 7250 cm{sup -1}, recorded at 77, 201 and 298 K, have been analyzed. The observed spectra at 77, 201 and 298 K were modelled by a total of 92, 214 and 267 components respectively of double vibrational transitions at room temperature of the type X{sub 2}(J) +X{sub 0}(J) and X{sub 1}(J) + X{sub 1}(J), where X is O, Q or S transitions. Profile analyses of the spectra were carried out using the Birnbaum-Cohen line-shape function for the individual components of the band, and characteristic line shape parameters were determined from the analysis. The observed and calculated profiles agree well over the whole overtone band, and the agreement is better than 97% in the three cases studied. Binary and ternary absorption coefficients were determined from the integrated absorption of the band. (authors)

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

International Nuclear Information System (INIS)

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

2010-01-01

The absorption spectra of lycopene in n-hexane and CS 2 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 CS 2 . The origins of these diversities are discussed taking into account the dispersion interactions and structures of solute and solvent molecules. (atomic and molecular physics)

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

Directory of Open Access Journals (Sweden)

M. E. Davis

2016-07-01

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

Upper limits for absorption by water vapor in the near-UV

International Nuclear Information System (INIS)

Wilson, Eoin M.; Wenger, John C.; Venables, Dean S.

2016-01-01

There are few experimental measurements of absorption by water vapor in the near-UV. Here we report the results of spectral measurements of water vapor absorption at ambient temperature and pressure from 325 nm to 420 nm, covering most tropospherically relevant short wavelengths. Spectra were recorded using a broadband optical cavity in the chemically controlled environment of an atmospheric simulation chamber. No absorption attributable to the water monomer (or the dimer) was observed at the 0.5 nm resolution of our system. Our results are consistent with calculated spectra and recent DOAS field observations, but contradict a report of significant water absorption in the near-UV. Based on the detection limit of our instrument, we report upper limits for the water absorption cross section of less than 5×10 −26 cm 2 molecule −1 at our instrument resolution. For a typical, indicative slant column density of 4×10 23 cm 2 , we calculate a maximum optical depth of 0.02 arising from absorption of water vapor in the atmosphere at wavelengths between 340 nm and 420 nm, with slightly higher maximum optical depths below 340 nm. The results of this work, together with recent atmospheric observations and computational results, suggest that water vapor absorption across most of the near-UV is small compared to visible and infrared wavelengths. - Highlights: • The absorption cross section of water vapor was studied from 325 to 420 nm. • The upper limit was 5×10 −26 cm 2 molecule −1 above 340 nm at 0.5 nm resolution. • Our result contradicts a recent report of appreciable absorption by water vapor.

On the nature of absorption features toward nearby stars

Science.gov (United States)

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

Spectroscopic studies of the size effects in the absorption spectra of (NH2(C2H5)2)2CuCl4 nanocrystals incorporated into the PMMA photopolymer matrix

International Nuclear Information System (INIS)

Kapustianyk, V.; Partyka, M.; Rudyk, V.; Piasecki, M.; Brik, M.G.; Tkaczyk, S.; Ozga, K.; Plucinski, K.; Romanyshyn, S.; Kityk, I.V.

2010-01-01

The absorption spectra of (NH 2 (C 2 H 5 ) 2 ) 2 CuCl 4 (DEACC) single crystals and nanocrystals (NC) incorporated into the polymethyl methacrylate (PMMA) polymer matrices were investigated both experimentally and theoretically. It was established that the crystal field spectra of Cu 2+ ion detect clearly the quantum size effects. The observed spectra were analyzed using first principle crystal field quantum chemical calculations. It was shown that incorporation of NCs into the polymer matrix allows to identify the charge-transfer (CT) bands in the spectra of DEACC crystals.

Calibrating the HISA temperature: Measuring the temperature of the Riegel-Crutcher cloud

Science.gov (United States)

Dénes, H.; McClure-Griffiths, N. M.; Dickey, J. M.; Dawson, J. R.; Murray, C. E.

2018-06-01

H I self absorption (HISA) clouds are clumps of cold neutral hydrogen (H I) visible in front of warm background gas, which makes them ideal places to study the properties of the cold atomic component of the interstellar medium (ISM). The Riegel-Crutcher (R-C) cloud is the most striking HISA feature in the Galaxy. It is one of the closest HISA clouds to us and is located in the direction of the Galactic Centre, which provides a bright background. High-resolution interferometric measurements have revealed the filamentary structure of this cloud, however it is difficult to accurately determine the temperature and the density of the gas without optical depth measurements. In this paper we present new H I absorption observations with the Australia Telescope Compact Array (ATCA) against 46 continuum sources behind the Riegel-Crutcher cloud to directly measure the optical depth of the cloud. We decompose the complex H I absorption spectra into Gaussian components using an automated machine learning algorithm. We find 300 Gaussian components, from which 67 are associated with the R-C cloud (0 temperature and find it to be between 20 and 80 K. Our measurements uncover a temperature gradient across the cloud with spin temperatures decreasing towards positive Galactic latitudes. We also find three new OH absorption lines associated with the cloud, which support the presence of molecular gas.

Temperature dependence of the two photon absorption in indium arsenide

International Nuclear Information System (INIS)

Berryman, K.W.; Rella, C.W.

1995-01-01

Nonlinear optical processes in semiconductors have long been a source of interesting physics. Two photon absorption (TPA) is one such process, in which two photons provide the energy for the creation of an electron-hole pair. Researchers at other FEL centers have studied room temperature TPA in InSb, InAs, and HgCdTe. Working at the Stanford Picosecond FEL Center, we have extended and refined this work by measuring the temperature dependence of the TPA coefficient in InAs over the range from 80 to 350 K at four wavelengths: 4.5, 5.06, 6.01, and 6.3 microns. The measurements validate the functional dependence of recent band structure calculations with enough precision to discriminate parabolic from non-parabolic models, and to begin to observe smaller effects, such as contributions due to the split-off band. These experiments therefore serve as a strong independent test of the Kane band theory, as well as providing a starting point for detailed observations of other nonlinear absorption mechanisms

Temperature dependence of the vibrational spectra of acetanilide: Davydov solitons or Fermi coupling

Energy Technology Data Exchange (ETDEWEB)

Johnston, C.T.; Swanson, B.I.

1985-03-15

The unusual temperature dependence of the amide-I region in the IR spectrum of acetanilide (C/sub 6/H/sub 5/NHCOCH/sub 3/) has recently been attributed to a self-trapped Davydov-like soliton. The temperature dependence of the single-crystal Raman scattering from acetanilide and its N-D and /sup 13/C-O substituted analogs in the phonon and internal mode regions has now been studied. The behavior of the amide-I region in the Raman spectra of the normal isotopic species is similar to that observed earlier in infrared studies. However, on the basis of results obtained from the N-D and /sup 13/C-O substituted species the unusual temperature dependence in the 1650 cm/sup -1/ region has been attributed to Fermi coupling of the amide-I fundamental and a combination band involving the in-plane N-H deformation and a low-frequency torsional mode. As temperature is lowered, the strong blue-shift of the torsional mode results in a commensurate blue-shift in the combination level thereby increasing the Fermi coupling. Temperature tuning of the Fermi coupling results in the anomalous intensity changes observed in the IR and Raman spectra of the amide-I region for the normal isotopic species. 20 references, 3 figures.

Temperature dependence of the vibrational spectra of acetanilide: Davydov solitons or Fermi coupling?

Science.gov (United States)

Johnston, Clifford T.; Swanson, Basil I.

1985-03-01

The unusual temperature dependence of the amide-I region in the IR spectrum of acetanilide (C 6H 5NHCOCH 3) has recently been attributed to a self-trapped Davydov-like soliton. The temperature dependence of the single-crystal Raman scattering, from acetanilide and its ND and 13CO substituted analogs in the phonon and internal mode regions has now been studied. The behavior of the amide-I region in the Raman spectra of the normal isotopic species is similar to that observed earlier in infrared studies. However, on the basis of results obtained from the ND and 13CO substituted species the unusual temperature dependence in the 1650 cm -1 region has been attributed to Fermi coupling of the amide-I fundamental and a combination band involving the in-plane NH deformation and a low-frequency torsional mode. As temperature is lowered, the strong blue-shift of the torsional mode results in a commensurate blue-shift in the combination level thereby increasing the Fermi coupling. Temperature tuning of the Fermi coupling results in the anomalous intensity changes observed in the IR and Raman spectra of the amide-I region for the normal isotopic species.

Infrared absorption cross sections for ethane (C2H6) in the 3 μm region

International Nuclear Information System (INIS)

Harrison, Jeremy J.; Allen, Nicholas D.C.; Bernath, Peter F.

2010-01-01

Infrared absorption cross sections for ethane have been measured in the 3 μm spectral region from spectra recorded using a high-resolution FTIR spectrometer (Bruker IFS 125/HR). Results are presented for pure ethane gas from spectra recorded at 0.004 cm -1 resolution and for mixtures with dry synthetic air from spectra obtained at 0.015 cm -1 resolution (calculated as 0.9/MOPD using the Bruker definition of resolution), at a number of temperatures and pressures appropriate for atmospheric conditions. Intensities were calibrated using three ethane spectra (recorded at 278, 293, and 323 K) taken from the Pacific Northwest National Laboratory (PNNL) IR database.

Collective vibrational spectra of α- and γ-glycine studied by terahertz and Raman spectroscopy

International Nuclear Information System (INIS)

Shi Yulei; Wang Li

2005-01-01

Terahertz time-domain spectroscopy is used to investigate the absorption and dispersion of polycrystalline α- and γ-glycine in the spectral region 0.5-3.0 THz. The spectra exhibit distinct features in these two crystalline phases. The observed far-infrared responses are attributed to intermolecular vibrational modes mediated by hydrogen bonds. We also measure the Raman spectra of the polycrystalline and dissolved glycine in the frequency range 28-3900 cm -1 . The results show that all the vibrational modes below 200 cm -1 are nonlocalized but are of a collective (phonon-like) nature. Furthermore, the temperature dependence of the Raman spectra of α-glycine agrees with the anharmonicity mechanism of the vibrational potentials

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

Energy Technology Data Exchange (ETDEWEB)

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

2004-05-10

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{sub 2}Ge{sub 0.8}Cr{sub 0.2}O{sub 4}, Ba{sub 2}Ge{sub 0.1}Cr{sub 0.9}O{sub 4}, Sr{sub 2}CrO{sub 4}, Ca{sub 2}(PO{sub 4}){sub x}(CrO{sub 4}){sub 1-x}Cl (x=0.25,0.5), Ca{sub 5}(CrO{sub 4}){sub 3}Cl, CrO{sub 3}, the octahedrally coordinated compounds Cr(II)-acetate, CrCl{sub 3}, CrF{sub 3}, Cr{sub 2}O{sub 3}, KCr(SO{sub 4}){sub 2} {center_dot} 12H{sub 2}O, CrO{sub 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.

Influence of the laser-diode temperature on crystal absorption and ...

Indian Academy of Sciences (India)

Abstract. In this work, we studied the influence of heat loaded into the laser crystal in an end- pumped solid-state Nd:YVO4 high power laser. We have shown experimentally that the optimum value of the laser-diode temperature for the maximum pump power absorption by the Nd:YVO4 crystal and the maximum Nd:YVO4 ...

Two-dimensional temperature and carbon dioxide concentration profiles in atmospheric laminar diffusion flames measured by mid-infrared direct absorption spectroscopy at 4.2 μm

Science.gov (United States)

Liu, Xunchen; Zhang, Guoyong; Huang, Yan; Wang, Yizun; Qi, Fei

2018-04-01

We present a multi-line flame thermometry technique based on mid-infrared direct absorption spectroscopy of carbon dioxide at its v_3 fundamental around 4.2 μm that is particularly suitable for sooting flames. Temperature and concentration profiles of gas phase molecules in a flame are important characteristics to understand its flame structure and combustion chemistry. One of the standard laboratory flames to analyze polycyclic aromatic hydrocarbons (PAH) and soot formation is laminar non-premixed co-flow flame, but PAH and soot introduce artifact to most non-contact optical measurements. Here we report an accurate diagnostic method of the temperature and concentration profiles of CO2 in ethylene diffusion flames by measuring its v_3 vibrational fundamental. An interband cascade laser was used to probe the R-branch bandhead at 4.2 μm, which is highly sensitive to temperature change, free from soot interference and ambient background. Calibration measurement was carried out both in a low-pressure Herriott cell and an atmospheric pressure tube furnace up to 1550 K to obtain spectroscopic parameters for high-temperature spectra. In our co-flow flame measurement, two-dimensional line-of-sight optical depth of an ethylene/N2 laminar sooting flame was recorded by dual-beam absorption scheme. The axially symmetrical attenuation coefficient profile of CO2 in the co-flow flame was reconstructed from the optical depth by Abel inversion. Spatially resolved flame temperature and in situ CO2 volume fraction profiles were derived from the calibrated CO2 spectroscopic parameters and compared with temperature profiles measured by two-line atomic fluorescence.

Spectroscopic investigation of solutions temperature effect on structure of americium(3) complexes with ethylenediaminetetraacetate and hydroxyethylethylenediaminetriacetate

International Nuclear Information System (INIS)

Nikitenko, S.I.; Martynenko, L.I.; Pechurova, N.I.

1985-01-01

Temperature dependence of absorption band intensity in spectra of solutions AmA - and AmX, where A 4- - ethylenediaminetetraacetate, X 3- - hydroxyethyl ethylenediaminetriacetate, has been studied spectrophotometrically. It is detected, that with the increase in solution temperature in the range 25-86 deg C a redistribution of absorption band intensities in AmA - X and AmX spectra is observed. Spectrum of Am 3+ never varies in the studied temperature range. It is assumed, that the observed phenomenon is explained by the change in the structure of Am 3+ complexonates during solution heating. Values of ΔH of the processes of internal coordination sphere rebuilding are calculated: 3.3+-0.9 (AmA - ), 2.2+-0.8 (AmX) kJ/mol

Nitrogen aggregation in Ib type synthetic diamonds at low pressure and high-temperature annealing

International Nuclear Information System (INIS)

Kazyuchits, N.M.; Rusetskij, M.S.; Latushko, Ya.I.; Kazyuchits, V.N.; Zajtsev, A.M.

2015-01-01

A new technique for annealing of diamonds at low pressure and high temperature (LPHT) is considered. The absorption spectra of synthetic Ib diamonds are given before and after annealing. This is evident from a comparison of the spectra that nitrogen aggregation process takes place at the LPHT annealing diamond. (authors)

Spectral signatures of fluorescence and light absorption to identify crude oils found in the marine environment

Science.gov (United States)

Baszanowska, E.; Otremba, Z.

2014-08-01

To protect the natural marine ecosystem, it is necessary to continuously enhance knowledge of environmental contamination, including oil pollution. Therefore, to properly track the qualitative and quantitative changes in the natural components of seawater, a description of the essential spectral features describing petroleum products is necessary. This study characterises two optically-different types of crude oils (Petrobaltic and Romashkino) - substances belonging to multi-fluorophoric systems. To obtain the spectral features of crude oils, the excitation-emission spectroscopy technique was applied. The fluorescence and light absorption properties for various concentrations of oils at a stabilised temperature are described. Both excitation-emission spectra (EEMs) and absorption spectra of crude oils are discussed. Based on the EEM spectra, both excitation end emission peaks for the wavelengthindependent fluorescence maximum (Exmax/ Emmax) - characteristic points for each type of oil - were identified and compared with the literature data concerning typical marine chemical structures.

8-13 μm spectra of very late type Wolf-Rayet stars

International Nuclear Information System (INIS)

Aitken, D.K.; Barlow, M.J.; Roche, P.F.; Spenser, P.M.

1980-01-01

8 to 13 μm spectra are presented of the late Wolf-Rayet stars, Ve 2-45 (WC9), CRL 2104 (WC8), He 2-113 (WC10) and CPD-56 0 8032 (WC10). Both WC10 stars show the unidentified feature at 11.25 μm and one of them that at 8.6 μm; their spectra resemble those of some planetary nebulae. These features are absent in the WC8/9 stars, whose spectra, together with their infrared photometric data, can be understood in terms of approximately 900 K blackbody spectra subject to some interstellar silicate absorption and with a small excess beyond 10 μm, perhaps due to SiC grains. The WC10 objects are characterized by much lower dust temperatures and their evolutionary status appears to be very different from that of the WC8/9 stars. (author)

Experimental Study on Compression/Absorption High-Temperature Hybrid Heat Pump with Natural Refrigerant Mixture

Energy Technology Data Exchange (ETDEWEB)

Kim, Ji Young; Park, Seong Ryong; Baik, Young Jin; Chang, Ki Chang; Ra, Ho Sang; Kim, Min Sung [Korea Institute of Energy Research, Daejeon (Korea, Republic of); Kim, Yong Chan [Korea University, Seoul (Korea, Republic of)

2011-12-15

This research concerns the development of a compression/absorption high-temperature hybrid heat pump that uses a natural refrigerant mixture. Heat pumps based on the compression/absorption cycle offer various advantages over conventional heat pumps based on the vapor compression cycle, such as large temperature glide, temperature lift, flexible operating range, and capacity control. In this study, a lab-scale prototype hybrid heat pump was constructed with a two-stage compressor, absorber, desorber, desuperheater, solution heat exchanger, solution pump, liquid/vapor separator, and rectifier as the main components. The hybrid heat pump system operated at 10-kW-class heating capacity producing hot water whose temperature was more than 90 .deg. C when the heat source and sink temperatures were 50 .deg. C. Experiments with various NH{sub 3}/H{sub 2}O mass fractions and compressor/pump circulation ratios were performed on the system. From the study, the system performance was optimized at a specific NH{sub 3} concentration.

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

Science.gov (United States)

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.

High-temperature measurements of methane and acetylene using quantum cascade laser absorption near 8μm

KAUST Repository

Sajid, M.B.

2015-04-01

The mid-infrared wavelength region near 8 mu m contains absorption bands of several molecules such as water vapor, hydrogen peroxide, nitrous oxide, methane and acetylene. A new laser absorption sensor based on the v(4) band of methane and the v(4)+v(5) band of acetylene is reported for interference-free, time-resolved measurements under combustion-relevant conditions. A detailed line-selection procedure was used to identify optimum transitions. Methane and acetylene were measured at the line centers of Q12 (1303.5 cm(-1)) and P23 (1275.5 cm(-1)) transitions, respectively. High-temperature absorption cross sections of methane and acetylene were measured at peaks (on-line) and valleys (off-line) of the selected absorption transitions. The differential absorption strategy was employed to eliminate interference absorption from large hydrocarbons. Experiments were performed behind reflected shock waves over a temperature range of 1200-2200 K, between pressures of 1-4 atm. The diagnostics were then applied to measure the respective species time-history profiles during the shock-heated pyrolysis of n-pentane. (C) 2015 Elsevier Ltd. All rights reserved.

Selection of the optimal combination of water vapor absorption lines for detection of temperature in combustion zones of mixing supersonic gas flows by diode laser absorption spectrometry

International Nuclear Information System (INIS)

Mironenko, V.R.; Kuritsyn, Yu.A.; Bolshov, M.A.; Liger, V.V.

2017-01-01

Determination of a gas medium temperature by diode laser absorption spectrometry (DLAS) is based on the measurement of integral intensities of the absorption lines of a test molecule (generally water vapor molecule). In case of local thermodynamic equilibrium temperature is inferred from the ratio of the integral intensities of two lines with different low energy levels. For the total gas pressure above 1 atm the absorption lines are broadened and one cannot find isolated well resolved water vapor absorption lines within relatively narrow spectral interval of fast diode laser (DL) tuning range (about 3 cm"−"1). For diagnostics of a gas object in the case of high temperature and pressure DLAS technique can be realized with two diode lasers working in different spectral regions with strong absorption lines. In such situation the criteria of the optimal line selection differs significantly from the case of narrow lines. These criteria are discussed in our work. The software for selection the optimal spectral regions using the HITRAN-2012 and HITEMP data bases is developed. The program selects spectral regions of DL tuning, minimizing the error of temperature determination δT/T, basing on the attainable experimental error of line intensity measurement δS. Two combinations of optimal spectral regions were selected – (1.392 & 1.343 μm) and (1.392 & 1.339 μm). Different algorithms of experimental data processing are discussed.

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

Science.gov (United States)

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.

Numerical calculation of 'actual' radial profile of ion temperature from 'measured' energy spectra of charge-exchanged neutrals

Energy Technology Data Exchange (ETDEWEB)

Nakamura, Kazuo; Hiraki, Naoji; Toi, Kazuo; Itoh, Satoshi

1984-10-01

The energy spectra of charge-exchanged neutrals are observed in the TRIAM-1 tokamak by vertical scanning of the neutral energy analyzer. The ''apparent'' ion temperature obtained directly from the energy spectrum observed in the peripheral region is much higher than that predicted by neoclassical transport theory. The ''actual'' ion temperature profile is derived numerically from the energy spectra observed at various positions taking into account the wall-reflection effect of neutrals and the impermeability of the plasma. As a result, the ''actual'' ion temperature profile is found to agree well with that predicted by neoclassical transport theory.

Numerical calculation of 'actual' radial profile of ion temperature from 'measured' energy spectra of charge-exchanged neutrals

International Nuclear Information System (INIS)

Nakamura, Kazuo; Hiraki, Naoji; Toi, Kazuo; Itoh, Satoshi

1984-01-01

The energy spectra of charge-exchanged neutrals are observed in the TRIAM-1 tokamak by vertical scanning of the neutral energy analyzer. The ''apparent'' ion temperature obtained directly from the energy spectrum observed in the peripheral region is much higher than that predicted by neoclassical transport theory. The ''actual'' ion temperature profile is derived numerically from the energy spectra observed at various positions taking into account the wall-reflection effect of neutrals and the impermeability of the plasma. As a result, the ''actual'' ion temperature profile is found to agree well with that predicted by neoclassical transport theory. (author)

Temperature dependence of high-resolution resonant photoemission spectra of CeSi

International Nuclear Information System (INIS)

Mimura, Kojiro; Noguchi, Satoru; Suzuki, Mitsuharu; Higashiguchi, Mitsuharu; Shimada, Kenya; Ichikawa, Kouichi; Taguchi, Yukihiro; Namatame, Hirofumi; Taniguchi, Masaki; Aita, Osamu

2005-01-01

High-resolution Ce 4d-4f resonant photoemission spectra near the Fermi level of CeSi with the Neel temperature of 5.9K have been measured at temperatures from 5.6 to 200K, in order to investigate the competition between the Ruderman-Kittel-Kasuya-Yoshida (RKKY) interaction and the Kondo effect. As temperature is decreasing down to 30K, the intensity due to the Ce 4f 5/2 1 final state increases because of the evolution of the heavy Fermion behaviour caused by the Kondo effect. The intensity, however, decreases gradually from 30 to 5.6K. This indicates that the heavy Fermion behaviour is strongly suppressed by the anti-ferromagnetic ordering due to the RKKY interaction

Platform development of x-ray absorption-based temperature measurements above 100-eV on the OMEGA laser

Science.gov (United States)

Workman, Jonathan; Keiter, P.; Tierney, T.; Tierney, H.; Belle, K.; Magelssen, G.; Peterson, R.; Fryer, C.; Comley, A.; Taylor, M.

2007-11-01

Experiments were performed on the OMEGA laser system at the University of Rochester to measure radiation temperature in hohlraum-heated foams. Using x-ray absorption spectroscopy in the 3-6-keV x-ray range allows temperature determination in the range of 50-200-eV. Uranium, bismuth and gold M-shell x-ray emission were used as broadband backlighters. Backlighter absorption through heated chlorinated foam and scandium tracers were used to determine temperatures. The development of this technique in the temperature range of 100-200-eV will be used for platform development of future NIF experiments. We will present time-integrated and time-resolved measurements of x-ray emission from the backlighter materials as well as absorption measurements trough the heated tracer materials. We will also present future directions in the development of this platform.

X-ray Absorption Spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Yano, Junko; Yachandra, Vittal K.

2009-07-09

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

Photoacoustic spectra of rare earth pentaphosphates

International Nuclear Information System (INIS)

Strek, W.; Lukowiak, E.; Marchewka, M.; Ratajczak, H.

1987-01-01

The photoacoustic (PA) spectra of raee earth pentaphosphates of the general formula REP 5 O 14 , where RE = Pr,Nd,Ho,Er,Tm, are reported. The photoacoustic bands were identified and compared with the absorption spectra. For quantitative analysis of PA bands of lanthanide (III) ions, the intensity ratio vector is introduced characterizing the intensity distribution of f-f transitions. It was found that the relative intensities of photoacoustic bands are comparable with the intensities of absorption bands. It is concluded that the nonradiative relaxation mechanism leading to the PA signal is independent of the manifold-to-manifold J-J' radiationless transitions

Infrared spectra of jennite and tobermorite from first-principles

Energy Technology Data Exchange (ETDEWEB)

Vidmer, Alexandre, E-mail: alexandre@vidmer.com; Sclauzero, Gabriele; Pasquarello, Alfredo

2014-06-01

The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproduce well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.

THz induced nonlinear absorption in ZnTe

DEFF Research Database (Denmark)

Pedersen, Pernille Klarskov; Jepsen, Peter Uhd

2015-01-01

Absorption spectra of ZnTe during strong-field THz interaction are investigated. Bleaching of the difference phonon modes below the fundamental TO mode is observed when field strengths higher than 4 MV/cm are applied.......Absorption spectra of ZnTe during strong-field THz interaction are investigated. Bleaching of the difference phonon modes below the fundamental TO mode is observed when field strengths higher than 4 MV/cm are applied....

Modeling of XANES-spectra with the FEFF-program

Energy Technology Data Exchange (ETDEWEB)

Bosman, E; Thieme, J, E-mail: e.bosman@gmx.d, E-mail: jthieme@gwdg.d [Institute for X-Ray Physics, Georg-August-University Gottingen, Friedrich-Hund-Platz 1, 37077 Gottingen (Germany)

2009-09-01

The aim of this project is the calculation of the absorption coefficient {mu} of x-ray absorption spectra as a function of energy and a comparison with experimental data. A characteristic fine structure can be found in x-ray absorption spectra (XAS) consisting of the XANES (X-Ray Absorption Near Edge Structure) and the EXAFS (Extended X-Ray Absorption Fine Structure) region. XANES is characterized by multiple scattering and provides information about coordination chemistry and bonding angles of the irradiated sample. The program FEFF 8.4 was used for the calculations of the absorption K-edge spectra. FEFF was generated for ab initio multiple scattering calculations of X-ray Absorption Fine Structure (XAFS) of atom-clusters. The code yields scattering amplitudes, phases and other quantities. We computed {mu} at the K-edge of several elements like Ti, S and Fe. For this purpose, clusters of Na{sub 2}SO{sub 4}, Ba{sub 2}TiO{sub 4}, FeS{sub 2}, CaSO{sub 2} 2(H {sub 2}O) were used, working with several space groups. Some of the calculations are consistent with the results of the experiments, but others show energy shifts in the range of some eV. In summary, the FEFF calculations and the experimental data exhibit similarities as well as deviations. By using trimming parameters, deviations could be eliminated to a certain extent, which will be presented.

Phase transition in LiVO2 studied by near-edge x-ray-absorption spectroscopy

NARCIS (Netherlands)

Pen, HF; Tjeng, LH; Pellegrin, E; deGroot, FMF; Sawatzky, GA; vanVeenendaal, MA; Chen, CT

1997-01-01

We present temperature-dependent V-2p and O-1s x-ray-absorption spectra of LiVO2. The aim of this study is to monitor changes in electronic structure on going through the phase transition. The spectral changes turn out to be very small: the V-3d-O-2p hybridization does not change considerably, and

Direct observation of effective temperature of Ta atom in layer compound TaS2 by neutron resonance absorption spectrometer

International Nuclear Information System (INIS)

Tokuda, Koji; Kamiyama, Takashi; Kiyanagi, Yoshiaki; Moreh, R.; Ikeda, Susumu

2001-01-01

A neutron resonance absorption spectrometer, DOG has been installed at KENS, High Energy Accelerator Research Organization Neutron Source, which enables us to investigate the motions of a particular element by analyzing the line width of resonance absorption spectrum. We measured the temperature dependence of the effective temperature of Ta motion in TaS 2 as well as in Ta metal using DOG. The effective temperatures extracted from the observed absorption spectrum agree well with the calculated values from the phonon density of states of Ta metal over a wide temperature range of 10 to 300 K. We also succeeded in measuring both the angular dependence and the temperature dependence of effective temperatures of Ta in a layer compound TaS 2 . Based on the temperature dependence of the effective temperature, the partial phonon density of states of Ta in TaS 2 was discussed. (author)

Novel absorptivity centering method utilizing normalized and factorized spectra for analysis of mixtures with overlapping spectra in different matrices using built-in spectrophotometer software.

Science.gov (United States)

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.

Mid-IR Absorption Cross-Section Measurements of Hydrocarbons

KAUST Repository

Alrefae, Majed Abdullah

2013-05-01

Laser diagnostics are fast-response, non-intrusive and species-specific tools perfectly applicable for studying combustion processes. Quantitative measurements of species concentration and temperature require spectroscopic data to be well-known at combustion-relevant conditions. Absorption cross-section is an important spectroscopic quantity and has direct relation to the species concentration. In this work, the absorption cross-sections of basic hydrocarbons are measured using Fourier Transform Infrared (FTIR) spectrometer, tunable Difference Frequency Generation laser and fixed wavelength helium-neon laser. The studied species are methane, methanol, acetylene, ethylene, ethane, ethanol, propylene, propane, 1-butene, n-butane, n-pentane, n-hexane, and n-heptane. The Fourier Transform Infrared (FTIR) spectrometer is used for the measurements of the absorption cross-sections and the integrated band intensities of the 13 hydrocarbons. The spectral region of the spectra is 2800 – 3400 cm-1 (2.9 – 3.6 μm) and the temperature range is 673 – 1100 K. These valuable data provide huge opportunities to select interference-free wavelengths for measuring time-histories of a specific species in a shock tube or other combustion systems. Such measurements can allow developing/improving chemical kinetics mechanisms by experimentally determining reaction rates. The Difference Frequency Generation (DFG) laser is a narrow line-width, tunable laser in the 3.35 – 3.53 μm wavelength region which contains strong absorption features for most hydrocarbons due to the fundamental C-H vibrating stretch. The absorption cross-sections of propylene are measured at seven different wavelengths using the DFG laser. The temperature range is 296 – 460 K which is reached using a Reflex Cell. The DFG laser is very attractive for kinetic studies in the shock tube because of its fast time response and the potential possibility of making species-specific measurements. The Fixed wavelength

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

Directory of Open Access Journals (Sweden)

Reda M. El-Shishtawy

2016-04-01

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

A NON-ISOTHERMAL THEORY FOR INTERPRETING SODIUM LINES IN TRANSMISSION SPECTRA OF EXOPLANETS

Energy Technology Data Exchange (ETDEWEB)

Heng, Kevin; Lavie, Baptiste [University of Bern, Physics Institute, Center for Space and Habitability, Sidlerstrasse 5, CH-3012 Bern (Switzerland); Wyttenbach, Aurélien; Ehrenreich, David; Lovis, Christophe [Observatoire de l’Université de Genève, 51 chemin des Maillettes, CH-1290 Sauverny (Switzerland); Sing, David K., E-mail: kevin.heng@csh.unibe.ch [Astrophysics Group, School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL (United Kingdom)

2015-04-10

We present a theory for interpreting the sodium lines detected in transmission spectra of exoplanetary atmospheres. Previous analyses employed the isothermal approximation and dealt only with the transit radius. By recognizing the absorption depth and the transit radius as being independent observables, we develop a theory for jointly interpreting both quantities, which allows us to infer the temperatures and number densities associated with the sodium lines. We are able to treat a non-isothermal situation with a constant temperature gradient. Our novel diagnostics take the form of simple-to-use algebraic formulae and require measurements of the transit radii (and their corresponding absorption depths) at line center and in the line wing for both sodium lines. We apply our diagnostics to the HARPS data of HD 189733b, confirm the upper atmospheric heating reported by Huitson et al., derive a temperature gradient of 0.4376 ± 0.0154 K km{sup −1}, and find densities ∼1–10{sup 4} cm{sup −3}.

Near-infrared diode laser absorption diagnostic for temperature and water vapor in a scramjet combustor

International Nuclear Information System (INIS)

Liu, Jonathan T.C.; Rieker, Gregory B.; Jeffries, Jay B.; Gruber, Mark R.; Carter, Campbell D.; Mathur, Tarun; Hanson, Ronald K.

2005-01-01

Tunable diode laser absorption measurements of gas temperature and water concentration were made at the exit of a model scramjet combustor fueled on JP-7. Multiplexed, fiber-coupled, near-infrared distributed feedback lasers were used to probe three water vapor absorption features in the 1.34-1.47 μm spectral region (2v1and v1+ v3overtone bands). Ratio thermometry was performed using direct-absorption wavelength scans of isolated features at a 4-kHz repetition rate, as well as 2f wavelength modulation scans at a 2-kHz scan rate. Large signal-to-noise ratios demonstrate the ability of the optimally engineered optical hardware to reject beam steering and vibration noise. Successful measurements were made at full combustion conditions for a variety of fuel/air equivalence ratios and at eight vertical positions in the duct to investigate spatial uniformity. The use of three water vapor absorption features allowed for preliminary estimates of temperature distributions along the line of sight. The improved signal quality afforded by 2f measurements, in the case of weak absorption, demonstrates the utility of a scanned wavelength modulation strategy in such situations

Nonlinear intersubband absorption and refractive index changes in square and graded quantum well modulated by temperature and Hydrostatic pressure

International Nuclear Information System (INIS)

Ozturk, Emine; Sokmen, Ismail

2013-01-01

In this study, the effects of hydrostatic pressure and temperature on the linear and nonlinear intersubband transitions and the refractive index changes in the conduction band of square and graded quantum well (QW) are theoretically calculated within the framework of effective mass approximation. Results obtained show that the energy levels in different QWs and intersubband properties can be modified and controlled by the hydrostatic pressure and temperature. The modulation of the absorption coefficients and the refractive index changes which can be suitable for good performance optical modulators and various infrared optical device applications can be easily obtained by tuning the temperature and the hydrostatic pressure. - Highlights: ► Linear and nonlinear optical processes can be changed by pressure and temperature. ► Magnitude and energy of absorption peaks decrease as pressure increases. ► Refractive index changes in magnitude and energy decrease by increasing pressure. ► Energy differences are dependent on pressure, temperature and QW shapes. ► By increasing pressure we can obtain redshift in the optical transitions. ► For SQW, the absorption spectrum shows blueshift as the temperature increases. ► For GQW, the absorption spectrum shows redshift by temperature.

Temperature dependence of Q-band electron paramagnetic resonance spectra of nitrosyl heme proteins

Energy Technology Data Exchange (ETDEWEB)

Flores, Marco; Wajnberg, Eliane; Bemski, George

1997-11-01

The Q-band (35 GHz) electron paramagnetic resonance (EPR) spectra of nitrosyl hemoglobin (Hb N O) and nitrosyl myoglobin (Mb NO) were studied as a function of temperature between 19 K and 200 K. The spectra of both heme proteins show classes of variations as a function of temperature. The first one has previously been associated with the existence of two paramagnetic species, one with rhombic and the other with axial symmetry. The second one manifests itself in changes in the g-factors and linewidths of each species. These changes are correlated with the conformational substates model and associate the variations of g-values with changes in the angle of the N(his)-Fe-N (NO) bond in the rhombic species and with changes in the distance between Fe and N of the proximal (F8) histidine in the axial species. (author) 24 refs., 6 figs.

UV laser long-path absorption spectroscopy

Science.gov (United States)

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

Can blueshifted Agn spectra explain B L Lac objects

International Nuclear Information System (INIS)

Basu, D.

2009-01-01

B L Lac spectra are almost completely devoid of any emission line, and absorption features are often present based on which redshifts are estimated. Several models have been proposed to explain the spectra, including the unification scheme currently most popular among astronomers. However, there appear to be ambiguities, uncertainties and contradictory results in this model, and many questions remain unanswered. Also, it involves the process of artificially enhancing the continuum to be concentrated to a high level, by the relativistically beaming jet action, in order to submerge the emission lines, partly or completely, to make them appear weak or invisible. Additionally, the sample based on which B L Lac objects have been included in the unification scheme is rather small to be statistically viable. In this context, we present an alternative and much simpler interpretation of the observed spectra of B L Lac objects, both emission and absorption, as blueshifted lines in Agn. Original spectra of fifty six objects available in the current literature are re-analyzed. Nine of these show only a single weak emission line and no absorption feature, while thirty five exhibit no emission feature but several absorption lines, and another twelve show more than one emission line and, in some cases, several absorption lines. It is demonstrated that emission lines in most B L Lac objects are blueshifted out of the visible region, and, hence, not seen at all. Emission lines, when seen, and absorption lines, are blueshifted and are identified with search lines of longer wavelengths that are naturally weak. Blue shifts, in emission and absorption features, are determined for all objects. Various considerations lead to the conclusion that the blue shift interpretation of B L Lac spectra is superior to and more important than the redshift interpretation. A possible explanation of observed blue shifts is presented in the scenario of the ejection process, a well-recognized mechanism

Rotational structure in molecular infrared spectra

CERN Document Server

di Lauro, Carlo

2013-01-01

Recent advances in infrared molecular spectroscopy have resulted in sophisticated theoretical and laboratory methods that are difficult to grasp without a solid understanding of the basic principles and underlying theory of vibration-rotation absorption spectroscopy. Rotational Structure in Molecular Infrared Spectra fills the gap between these recent, complex topics and the most elementary methods in the field of rotational structure in the infrared spectra of gaseous molecules. There is an increasing need for people with the skills and knowledge to interpret vibration-rotation spectra in many scientific disciplines, including applications in atmospheric and planetary research. Consequently, the basic principles of vibration-rotation absorption spectroscopy are addressed for contemporary applications. In addition to covering operational quantum mechanical methods, spherical tensor algebra, and group theoretical methods applied to molecular symmetry, attention is also given to phase conventions and their effe...

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

Science.gov (United States)

2017-10-31

VC-nH2O for Small and Water-Dominated Molecular Clusters October 31, 2017 Approved for public release; distribution is unlimited. L. Huang S.g...Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters L. Huang,1 S.G...nH2O molecular clusters using density function theory (DFT). DFT can provide interpretation of absorption spectra with respect to molecular

High temperature absorption compression heat pump for industrial waste heat

DEFF Research Database (Denmark)

Reinholdt, Lars; Horntvedt, B.; Nordtvedt, S. R.

2016-01-01

Heat pumps are currently receiving extensive interest because they may be able to support the integration of large shares of fluctuating electricity production based on renewable sources, and they have the potential for the utilization of low temperature waste heat from industry. In most industries......, the needed temperature levels often range from 100°C and up, but until now, it has been quite difficult to find heat pump technologies that reach this level, and thereby opening up the large-scale heat recovery in the industry. Absorption compression heat pumps can reach temperatures above 100°C......, and they have proved themselves a very efficient and reliable technology for applications that have large temperature changes on the heat sink and/or heat source. The concept of Carnot and Lorenz efficiency and its use in the analysis of system integration is shown. A 1.25 MW system having a Carnot efficiency...

Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments.

Science.gov (United States)

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.

Infrared Spectra and Band Strengths of Amorphous and Crystalline N2O

Science.gov (United States)

Hudson, R. L.; Loeffler, M. J.; Gerakines, P. A.

2017-01-01

Infrared transmission spectra from 4000 to 400 cm (exp -1), and associated band strengths and absorption coefficients, are presented for the first time for both amorphous and crystalline N2O. Changes in the spectra as a function of ice thickness and ice temperature are shown. New measurements of density, refractive index, and specific refraction are reported for amorphous and crystalline N2O. Comparisons are made to published results, and the most-likely reason for some recent disagreements in the literature is discussed. As with CO2, its isoelectronic congener, the formation of amorphous N2O is found to require greater care than the formation of amorphous solids from more-polar molecules.

Physical properties of the interstellar medium using high-resolution Chandra spectra: O K-edge absorption

Energy Technology Data Exchange (ETDEWEB)

Gatuzz, E.; Mendoza, C. [Centro de Física, Instituto Venezolano de Investigaciones Científicas (IVIC), P.O. Box 20632, Caracas 1020A (Venezuela, Bolivarian Republic of); García, J. [Harvard-Smithsonian Center for Astrophysics, MS-6, 60 Garden Street, Cambridge, MA 02138 (United States); Kallman, T. R. [NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Bautista, M. A.; Gorczyca, T. W., E-mail: egatuzz@ivic.gob.ve, E-mail: claudio@ivic.gob.ve, E-mail: javier@head.cfa.harvard.edu, E-mail: manuel.bautista@wmich.edu, E-mail: thomas.gorczyca@wmich.edu, E-mail: timothy.r.kallman@nasa.gov [Department of Physics, Western Michigan University, Kalamazoo, MI 49008 (United States)

2014-08-01

Chandra high-resolution spectra toward eight low-mass Galactic binaries have been analyzed with a photoionization model that is capable of determining the physical state of the interstellar medium. Particular attention is given to the accuracy of the atomic data. Hydrogen column densities are derived with a broadband fit that takes into account pileup effects, and in general are in good agreement with previous results. The dominant features in the oxygen-edge region are O I and O II Kα absorption lines whose simultaneous fits lead to average values of the ionization parameter of log ξ = –2.90 and oxygen abundance of A{sub O} = 0.70. The latter is given relative to the standard by Grevesse and Sauval, but rescaling with the revision by Asplund et al. would lead to an average abundance value fairly close to solar. The low average oxygen column density (N{sub O} = 9.2 × 10{sup 17} cm{sup –2}) suggests a correlation with the low ionization parameters, the latter also being in evidence in the column density ratios N(O II)/N(O I) and N(O III)/N(O I) that are estimated to be less than 0.1. We do not find conclusive evidence for absorption by any other compound but atomic oxygen in our oxygen-edge region analysis.

Measurement of the population densities in Gd atomic vapor using diode laser absorption spectroscopy in UV transitions

International Nuclear Information System (INIS)

Kwon, Duck Hee; Jung, E. C.; Ko, Kwang Hoon; Kim, Tack Soo

2003-01-01

We report on the ultraviolet laser absorption spectroscopy of atomic Gd at 394-554 nm where two transition lines are place very closely by using a frequency-doubled beam of external-cavity diode laser (ECDL). One is from 999.121 to 26337.071 cm -1 and the other from 0 to 25337.755 cm -1 . If two transition lines are placed closely within a continuous fine tuning range, the real-time measurement of the atomic excitation temperature is possible without any significant time consumption because at least two transition lines originating from different low-lying energy levels need to be investigated for the Boltzmann-plot. Since the spectral difference between the two transitions is only about 0.195 cm -1 (5.85 GHz), it is possible to record both the absorption spectra simultaneously as shown in Fig. 1. But the transition probabilities (or oscillator strengths) of these lines have not been measured accurately yet to the best of our knowledge. We report on the newly measured transition probabilities by analyzing their absorption spectra at known vapor density conditions. The simultaneous measurement of the atomic excitation temperature and the vapor density demonstrated. In addition we present another ultraviolet laser absorption spectroscopy of atomic Gd at 403.540 nm by means of a commercial blue diode laser and investigate the characteristics of the blue diode laser as well.

Thermodynamic modelling and parametric study of a low temperature vapour compression-absorption system based on modified Gouy-Stodola equation

International Nuclear Information System (INIS)

Jain, Vaibhav; Sachdeva, Gulshan; Kachhwaha, S.S.

2015-01-01

Present paper thermodynamically analyses a VCAS (vapour compression-absorption system) with carbon dioxide (compression section) and ammonia-water (absorption section) as refrigerants and determines the optimal condensing temperature of cascade condenser using modified Gouy-Stodola equation. The optimum cascade condenser temperature is found to be −13 °C for 175 kW refrigeration capacity at an evaporator temperature of −45 °C and condenser temperature of 35 °C. The optimum cascade condenser temperature maximises the overall COP, rational efficiency and minimises the total irreversibility rate of the VCAS system. The value of optimum condensing temperature and its corresponding maximum COP, and minimum irreversibility rate are discussed for a wide range of operating conditions. Further, a comparative study of TSVCS (two stage vapour compression system) used for low temperature refrigeration applications with VCAS shows that at design point, primary energy consumption is reduced by 60.6% and electrical COP is improved by 153.6% in VCAS as compared to conventional TSVCS. But the total irreversibility rate of VCAS is 38.4% higher than the TSVCS due to the use of low grade energy in vapour absorption system and hence the rational efficiency of VCAS is 14% low. - Highlights: • Optimum cascade condenser temperature with modified Gouy-Stodola law is analysed. • It maximises COP, rational efficiency and minimises total irreversibility. • 60.6% of primary energy is saved by cascaded absorption system. • Electrical COP is improved by 153.6% with cascaded absorption system

Electric field influence on exciton absorption of Er doped and undoped InSe single crystals

International Nuclear Information System (INIS)

Guerbulak, B; Kundakci, M; Ates, A; Yildirim, M

2007-01-01

Undoped InSe and Er doped InSe (InSe:Er) single crystals were grown by using the Stockbarger method. Ingots had no cracks and voids on the surface. The absorption measurements were carried out in InSe and InSe:Er samples for U=0 and U=30 V in the temperature range 10-320 K with a step of 10 K. Electric field effects on excitons are observed in InSe and InSe:Er single crystals. The absorption edge shifted towards longer wavelengths and decreased intensity in absorption spectra under an electric field E≅5.9 kV cm -1 . The applied electric field caused a shifting and a decreasing of intensity in the absorption spectra. The shifting of the absorption edge can be explained on the basis of the Franz-Keldysh effect (FKE) or thermal heating of the sample under the electric field. At 10 and 320 K, the first exciton energies for InSe were calculated as 1.336 and 1.291 eV for zero voltage and 1.331 and 1.280 eV for electric field and InSe:Er as 1.329 and 1.251 eV for zero voltage and 1.318 and 1.248 eV for electric field, respectively

Use of X-Ray Absorption Spectra as a ``Fingerprint'' of the Local Environment in Complex Chalcogenides

Science.gov (United States)

Branci, C.; Womes, M.; Lippens, P. E.; Olivier-Fourcade, J.; Jumas, J. C.

2000-03-01

The local environment of tin, titanium, iron, and sulfur in spinel compounds Cu2FeSn3S8 and Cu2FeTi3S8 was studied by X-ray absorption spectroscopy (XAS) at the titanium, iron, sulfur K edges, and the tin LI-edge. As detailed calculations of the electronic structure of these compounds are difficult to carry out due to the large number of atoms contained in the unit cell, the XAS spectra of the spinels are compared to those of relatively simple binary sulfides like SnS2, TiS2, and FeS. Indeed, the metal environments in these binary compounds are very similar to those in the spinels, and they can be considered good model compounds allowing the interpretation of electronic transitions observed in the spectra of quaternary phases. In the latter, the bottom of the conduction band is mainly formed by Sn 5s-S 3p, Sn 5p-S 3p antibonding states for the tin-based compounds and by Ti 3dt2g-S 3p, Ti 3deg-S 3p antibonding states for the titanium-based compounds. It it shown that the local environment of iron atoms remains unchanged when substituting tin with titanium atoms, according to a topotactic substitution.

Calculated Hanle transmission and absorption spectra of the 87Rb D1 line with residual magnetic field for arbitrarily polarized light

International Nuclear Information System (INIS)

Noh, Heung-Ryoul; Moon, Han Seb

2010-01-01

This paper reports a theoretical study on the transmission spectra of an arbitrarily polarized laser beam through a rubidium cell with or without a buffer gas in Hanle-type coherent population trapping (CPT). This study examined how laser polarization, transverse magnetic field, and collisions with buffer gas affects the spectrum. The transmission spectrum due to CPT and the absorption spectrum due to the level crossing absorption (LCA) were calculated according to the laser polarization. The results show that the LCA is strongly dependent on the transverse magnetic field and interaction time of the atoms with a laser light via collisions with the buffer gas. In addition, the spectral shape of the calculated Hanle spectrum is closely related to the direction between the (stray) transverse magnetic field and polarization of the laser.

Estimating plasma temperatures

International Nuclear Information System (INIS)

Nash, J.K.; Iglesias, C.A.; Chen, M.H.; Rogers, F.J.

1992-04-01

Recent laser-produced plasma experiments have relied on spectroscopic comparisons with models to infer plasma temperatures. The models use an experimentally determined value for the matter density as input and treat the temperature as a free parameter to obtain a best fit to the experimental absorption spectrum. However, uncertainties in the ionization balance theories lead to inferred temperatures that are model dependent. We report results of a new approach which combines high=quality atomic data with an ionization balance obtained from systematic expansions of the grand canonical ensemble. The latter avoids the ad hoc cutoffs required in free energy minimization schemes and includes Coulomb corrections usually neglected in other models. Comparisons to experimental spectra show excellent agreement

Thermal dissociation of molten KHSO4: Temperature dependence of Raman spectra and thermodynamics

DEFF Research Database (Denmark)

Knudsen, Christian B.; Kalampounias, Angelos G.; Fehrmann, Rasmus

2008-01-01

Raman spectroscopy is used to study the thermal dissociation of molten KHSO4 at temperatures of 240-450 degrees C under static equilibrium conditions. Raman spectra obtained at 10 different temperatures for the molten phase and for the vapors thereof exhibit vibrational wavenumbers and relative...... process taking place to a significant extent in the temperature range of the investigation and for determining its enthalpy to be Delta H degrees = 64.9 +/- 2.9 kJ mol(-1). The importance of these findings for the understanding of the performance of the industrially important sulfuric acid catalyst. under...

Below-gap absorption and precipitation in n-type Hg/sub 1-x/Cd/sub x/Te

International Nuclear Information System (INIS)

Qian Dingrong

1986-01-01

Free electron absorption spectra due to the scattering on optical phonons, acoustic phonons, and ionized impurities are calculated using Haga and Kimura's theory and Tang's two-mode Callen effective charges taking into account the nonparabolicity of the conduction band and the two-mode behaviour of the optical phonons of Hg/sub 1-x/Cd/sub x/Te. Free hole absorption spectra including both intra- and inter-band absorptions are also calculated. In addition, extinction spectra due to the absorption and scattering of light by precipitates of Te and HgTe in the crystal are included so as to give a good account for the measured below-gap absorption spectra. Therefore, the specific precipitates, their concentration and size distribution are obtained from the fits to the absorption spectra measured at 100 and 300 K for two samples. (author)

Particle-in-a-box model of exciton absorption and electroabsorption in conjugated polymers

Science.gov (United States)

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.

Derivation of the radial profile of ion temperature from the measured energy spectra of charge-exchanged neutrals

Energy Technology Data Exchange (ETDEWEB)

Nakamura, K; Hiraki, N; Toi, K; Itoh, S

1980-01-01

In the TRIAM-1 tokamak the energy spectra of charge-exchanged neutrals are observed by scanning the neutral energy analyzer vertically. The measured ion temperature obtained from the only energy spectrum observed in the peripheral region is much higher than that predicted by the neoclassical transport theory because of reflection (backscattering) of neutrals at the wall. The actual ion temperature profile is derived from all observed energy spectra by the numerical code in which a wall-reflection effect of neutrals and an impermeability of plasma are taken into account. The reflection coefficient is adjusted so that the calculated ion temperature profile should be the best fit for the ion temperatures measured by the Doppler broadening of the visible lines He II 4686 A and H-alpha at the relevant radial positions.

High-temperature measurements of methane and acetylene using quantum cascade laser absorption near 8 μm

International Nuclear Information System (INIS)

Sajid, M.B.; Javed, T.; Farooq, A.

2015-01-01

The mid-infrared wavelength region near 8 μm contains absorption bands of several molecules such as water vapor, hydrogen peroxide, nitrous oxide, methane and acetylene. A new laser absorption sensor based on the ν 4 band of methane and the ν 4 +ν 5 band of acetylene is reported for interference-free, time-resolved measurements under combustion-relevant conditions. A detailed line-selection procedure was used to identify optimum transitions. Methane and acetylene were measured at the line centers of Q12 (1303.5 cm −1 ) and P23 (1275.5 cm −1 ) transitions, respectively. High-temperature absorption cross sections of methane and acetylene were measured at peaks (on-line) and valleys (off-line) of the selected absorption transitions. The differential absorption strategy was employed to eliminate interference absorption from large hydrocarbons. Experiments were performed behind reflected shock waves over a temperature range of 1200–2200 K, between pressures of 1–4 atm. The diagnostics were then applied to measure the respective species time-history profiles during the shock-heated pyrolysis of n-pentane. - Highlights: • Methane measured at the peak of Q(12) transition in the ν 4 band. • Acetylene measured at the peak of P(23) transition in the ν 4 +ν 5 band. • Differential absorption strategy employed to eliminate broadband interference absorption. • Absorption cross-sections measured over 1200–2200 K and 1–4 atm. • Methane and acetylene time-histories measured during the pyrolysis of n-pentane

Yb:Lu{sub 2}O{sub 3} hydrothermally-grown single-crystal and ceramic absorption spectra obtained between 298 and 80 K

Energy Technology Data Exchange (ETDEWEB)

Moore, Cheryl A. [Snake Creek Lasers LLC, 26741 State Route 267, Friendsville, PA 18818 (United States); Department of Chemistry and Center for Optical Materials Science and Engineering Technologies, Clemson University, Clemson, SC 29634-0973 (United States); Brown, David C., E-mail: dbrown@snakecreeklasers.com [Snake Creek Lasers LLC, 26741 State Route 267, Friendsville, PA 18818 (United States); Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W. [Department of Chemistry and Center for Optical Materials Science and Engineering Technologies, Clemson University, Clemson, SC 29634-0973 (United States)

2016-06-15

The hydrothermal growth, doping, and low temperature spectral characterization of Yb doped Lu{sub 2}O{sub 3} was investigated. The absorption of the lutetia-based sesquioxide laser material Yb:Lu{sub 2}O{sub 3} at temperatures of 80, 150, 200, 250, and 298 K, in the wavelength range of 850–1100 nm are reported. Data for both single crystal and ceramic Yb:Lu{sub 2}O{sub 3} were obtained. The resulting absorption cross-section data will enable the further evaluation of Yb:Lu{sub 2}O{sub 3} as a very promising high power cryogenic laser material.

F K-edge soft X-ray absorption spectroscopy

International Nuclear Information System (INIS)

Sugimura, Tetsuro; Kawai, Jun; Maeda, Kuniko; Fukushima, Akiko; Shin, S.; Motoyama, Muneyuki; Nakajima Tsuyoshi

2001-01-01

We measured F X-ray absorption spectra of various fluorine compounds using a synchrotron radiation at KEK-PF. The absorption spectra were measured using X-ray fluorescence yield (XFY) and total electron yield (TEY) methods. Change of the spectral shape has a relation to the metal-fluorine bond distance. By comparing with the experimental spectrum and calculated spectrum, F 2p state density is divined into up and down states. (author)

Accounting for nanometer-thick adventitious carbon contamination in X-ray absorption spectra of carbon-based materials.

Science.gov (United States)

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

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

Science.gov (United States)

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

2009-03-10

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

Modelling of oscillations in two-dimensional echo-spectra of the Fenna-Matthews-Olson complex

International Nuclear Information System (INIS)

Hein, Birgit; Kreisbeck, Christoph; Kramer, Tobias; Rodríguez, Mirta

2012-01-01

Recent experimental observations of time-dependent beatings in the two-dimensional echo-spectra of light-harvesting complexes at ambient temperatures have opened up the question of whether coherence and wave-like behaviour play a significant role in photosynthesis. We carry out a numerical study of the absorption and echo-spectra of the Fenna-Matthews-Olson (FMO) complex in Chlorobium tepidum and analyse the requirements in the theoretical model needed to reproduce beatings in the calculated spectra. The energy transfer in the FMO pigment-protein complex is theoretically described by an exciton Hamiltonian coupled to a phonon bath which accounts for the pigments' electronic and vibrational excitations, respectively. We use the hierarchical equations of motions method to treat the strong couplings in a non-perturbative way. We show that the oscillations in the two-dimensional echo-spectra persist in the presence of thermal noise and static disorder. (paper)

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

Science.gov (United States)

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.

A mid-infrared laser absorption sensor for carbon monoxide and temperature measurements

Science.gov (United States)

Vanderover, Jeremy

A mid-infrared (mid-IR) absorption sensor based on quantum cascade laser (QCL) technology has been developed and demonstrated for high-temperature thermometry and carbon monoxide (CO) measurements in combustion environments. The sensor probes the high-intensity fundamental CO ro-vibrational band at 4.6 mum enabling sensitive measurement of CO and temperature at kHz acquisition rates. Because the sensor operates in the mid-IR CO fundamental band it is several orders of magnitude more sensitive than most of the previously developed CO combustion sensors which utilized absorption in the near-IR overtone bands and mature traditional telecommunications-based diode lasers. The sensor has been demonstrated and validated under operation in both scanned-wavelength absorption and wavelength-modulation spectroscopy (WMS) modes in room-temperature gas cell and high-temperature shock tube experiments with known and specified gas conditions. The sensor has also been demonstrated for CO and temperature measurements in an atmospheric premixed ethylene/air McKenna burner flat flame for a range of equivalence ratios (phi = 0.7-1.4). Demonstration of the sensor under scanned-wavelength direct absorption operation was performed in a room-temperature gas cell (297 K and 0.001-1 atm) allowing validation of the line strengths and line shapes predicted by the HITRAN 2004 spectroscopic database. Application of the sensor in scanned-wavelength mode, at 1-2 kHz acquisition bandwidths, to specified high-temperature shock-heated gases (950-3400 K, 1 atm) provided validation of the sensor for measurements under the high-temperature conditions found in combustion devices. The scanned-wavelength shock tube measurements yielded temperature determinations that deviated by only +/-1.2% (1-sigma deviation) with the reflected shock temperatures and CO mole fraction determinations that deviated by that specified CO mole fraction by only +/-1.5% (1-sigma deviation). These deviations are in fact smaller

Phonon shake-up satellites in x-ray absorption: an operator approach

International Nuclear Information System (INIS)

Bryant, G.W.

1980-01-01

The phonon shake-up that occurs when the linear and quadratic phonon potentials both change during x-ray absorption is considered. Full account of all quadratic terms and the competition between linear and quadratic shake-up effects is made. Many previous studies of quadratic phonon shake-up have used a wavefunction approach. The phonon matrix elements have been determined by explicit evaluation of the overlap integrals. However, an equations of motion approach is used to transform the time evolution operator to a form that allows an exact evaluation of the phonon matrix elements needed to describe the spectra. This theory is used to determine the strengths of the phonon shake-up satellites in x-ray absorption spectra at zero temperature. An exact expression is obtained for the strength of each satellite. During quadratic shake-up, two phonon transitions and phonon frequency shifts occur. Both effects significantly change the strength of a a satellite from that predicted for linear shake-up alone. Inclusion of the two phonon transitions enhances the high-energy satellites. Inclusion of the frequency shifts can either broaden the spectra or increase the strength of the zero phonon lines depending on the sign of the frequency shift. (author)

Signature of ferro–paraelectric transition in biferroic LuCrO3 from electron paramagnetic resonance and non-resonant microwave absorption

International Nuclear Information System (INIS)

Alvarez, G.; Montiel, H.; Durán, A.; Conde-Gallardo, A.; Zamorano, R.

2014-01-01

An electron paramagnetic resonance (EPR) study in the polycrystalline biferroic LuCrO 3 is carried out at X-band (8.8–9.8 GHz) in the 295–510 K temperature range. For all the temperatures, the EPR spectra show a single broad line attributable to Cr 3+ (S = 3/2) ions. The onset of a ferro–paraelectric transition has been determined from the temperature dependence of the parameters deduced from EPR spectra: the peak-to-peak linewidth (ΔH pp ), the g-factor and the integral intensity (I EPR ). Magnetically modulated microwave absorption spectroscopy (MAMMAS) and low-field microwave absorption (LFMA) are used to give further information on this material, where these techniques give also evidence of the ferro–paraelectric transition; indicating a behavior in agreement with a diffuse phase transition. - Highlights: • LuCrO 3 powders are obtained via auto-ignition synthesis. • EPR is employed to study the onset of the ferro–paraelectric transition. • MAMMAS and LFMA techniques are used to give further information on this material

Ultraviolet optical absorption of alkali cyanides and alkali halide cyanides

International Nuclear Information System (INIS)

Souza Camargo Junior, S.A. de.

1982-09-01

The ultraviolet absorption spectra of alkali cyanide and mixed alkali halide cyanide crystals were measured at temperatures ranging from 300K down to 4.2K. A set of small absorption peaks was observed at energies near 6 eV and assigned to parity forbidden X 1 Σ + →a' 3 Σ + transitions of the CN - molecular ions. It was observed that the peak position depends on the alkali atom while the absorption cross section strongly depends on the halogen and on the CN - concentration of the mixed crystals. These effects are explained in terms of an interaction between the triplet molecular excitons and charge transfer excitons. The experimental data were fit with a coupling energy of a few meV. The coupling mechanism is discussed and it is found to be due to the overlap between the wave functions of the two excitations. (Author) [pt

Lithium bromide high-temperature absorption heat pump: coefficient of performance and exergetic efficiency

Energy Technology Data Exchange (ETDEWEB)

Izquierdo, M [Consejo Superior de Investigaciones Cientificas, Madrid (ES). Inst. de Optica; Aroca, S [Escuela Tecnica Superior de Ingenieros Industriales, Valladolid (ES). Catedratico de Ingenieria Termica

1990-04-01

A theoretical study of a lithium bromide absorption heat pump, used as a machine type I and aimed to produce heat at 120{sup 0}C via waste heat sources at 60{sup 0}C, is given. Real performance conditions are stated for each component of the machine. By means of thermodynamic diagrams (p, t, x) and (h, x), the required data are obtained for calculation of the heat recovered in the evaporator Q{sub e}, the heat delivered to the absorber Q{sub a} and to the condenser Q{sub c}, and the heat supplied to the generator Q{sub g}. The heat delivered by the hot solution to the cold solution in the heat recovered Q{sub r}, and the work W{sub p} done by the solution pump are calculated. The probable COP is calculated as close to 1.4 and the working temperature in the generator ranges from 178 to 200{sup 0}C. The heat produced by the heat pump is 22% cheaper than that obtained from a cogeneration system comprising a natural gas internal combustion engine and high temperature heat pump with mechanical compression. Compared with a high temperature heat pump with mechanical compression, the heat produced by the absorption heat pump is 31% cheaper. From (h, x) and (s, x) diagrams, exergy losses for each component can be determined leading to an exergetic efficiency of 75% which provides the quality index of the absorption cycle. (author).

New High-Resolution Absorption Cross-Section Measurements of HCFC-142B in the Mid-Ir

Science.gov (United States)

Le Bris, Karine; Strong, Kimberly; Melo, Stella

2009-06-01

HCFC-142b (1-chloro-1,1-difluoroethane) is a temporary substitute for ozone-depleting chlorofluorocarbons (CFCs). However, due to its high absorption cross-sections in the mid-IR, HCFC-142b is also a highly potent greenhouse gas, now detectable from space by satellite missions. So far, the accuracy of the retrieval has been limited by the lack of reference data in a range of temperatures compatible with atmospheric observations. We present new absorption cross section measurements of HCFC-142b at high-resolution (0.02 cm^{-1}) from 223 K to 283 K in the 600 cm^{-1}- 4000 cm^{-1} spectral window. The composite spectra are calculated for each temperature from a set of acquisitions at different pressures by Fourier transform spectroscopy.

The effect of reaction temperature on the room temperature ferromagnetic property of sol-gel derived tin oxide nanocrystal

Science.gov (United States)

Sakthiraj, K.; Hema, M.; Balachandra Kumar, K.

2018-06-01

In the present study, nanocrystalline tin oxide materials were prepared using sol-gel method with different reaction temperatures (25 °C, 50 °C, 75 °C & 90 °C) and the relation between the room temperature ferromagnetic property of the sample with processing temperature has been analysed. The X-ray diffraction pattern and infrared absorption spectra of the as-prepared samples confirm the purity of the samples. Transmission electron microscopy images visualize the particle size variation with respect to reaction temperature. The photoluminescence spectra of the samples demonstrate that luminescence process in materials is originated due to the electron transition mediated by defect centres. The room temperature ferromagnetic property is observed in all the samples with different amount, which was confirmed using vibrating sample magnetometer measurements. The saturation magnetization value of the as-prepared samples is increased with increasing the reaction temperature. From the photoluminescence & magnetic measurements we accomplished that, more amount of surface defects like oxygen vacancy and tin interstitial are created due to the increase in reaction temperature and it controls the ferromagnetic property of the samples.

Derivation of the radial profile of ion temperature from the 'measured' energy spectra of charge-exchanged neutrals

International Nuclear Information System (INIS)

Nakamura, Kazuo; Hiraki, Naoji; Toi, Kazuo; Itoh, Satoshi

1980-01-01

In the TRIAM-1 tokamak the energy spectra of charge-exchanged neutrals are observed by scanning the neutral energy analyzer vertically. The ''measured'' ion temperature obtained from only energy spectrum observed in the peripheral region is much higher than that predicted by the neoclassical transport theory because of reflection (backscattering) of neutrals at the wall. The ''actual'' ion temperature profile is derived from all observed energy spectra by using the numerical code in which a wall-reflection effect of neutrals and an impermeability of plasma are taken into account. In this numerical analysis, the reflection coefficient is adjusted so that the above calculated ion temperature profile should be best fit for the ion temperatures measured by the Doppler broadening of the visible lines HeII 4686 A and H sub(α) at the relevant radial positions. (author)

Derivation of the radial profile of ion temperature from the 'measured' energy spectra of charge-exchanged neutrals

Energy Technology Data Exchange (ETDEWEB)

Nakamura, K; Hiraki, N; Toi, K; Itoh, S [Kyushu Univ., Fukuoka (Japan). Research Inst. for Applied Mechanics

1980-07-01

In the TRIAM-1 tokamak the energy spectra of charge-exchanged neutrals are observed by scanning the neutral energy analyzer vertically. The ''measured'' ion temperature obtained from only energy spectrum observed in the peripheral region is much higher than that predicted by the neoclassical transport theory because of reflection (backscattering) of neutrals at the wall. The ''actual'' ion temperature profile is derived from all observed energy spectra by using the numerical code in which a wall-reflection effect of neutrals and an impermeability of plasma are taken into account. In this numerical analysis, the reflection coefficient is adjusted so that the above calculated ion temperature profile should be best fit for the ion temperatures measured by the Doppler broadening of the visible lines HeII 4686 A and H sub(..cap alpha..) at the relevant radial positions.

Terahertz Absorption by Cellulose: Application to Ancient Paper Artifacts

Science.gov (United States)

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.

Comparative study of the hydrostatic pressure and temperature effects on the impurity-related optical properties in single and double GaAs-Ga{sub 1-x}Al{sub x}As quantum wells

Energy Technology Data Exchange (ETDEWEB)

Odhiambo Oyoko, H. [Department of Physics, Westville Campus, University of KwaZulu-Natal, Private Bag X 54001, Durban 4000 (South Africa); Porras-Montenegro, N. [Departamento de Fisica, Universidad del Valle, AA 25360, Cali (Colombia); Lopez, S.Y. [Facultad de Educacion, Universidad de Antioquia, AA 1226, Medellin (Colombia); Duque, C.A. [Instituto de Fisica, Universidad de Antioquia, AA 1226, Medellin (Colombia)

2007-07-01

Using a variational technique within the effective mass approximation we have carried out a comparative study of the effect of hydrostatic pressure and temperature on the shallow-impurity related optical absorption spectra in GaAs-Ga{sub 1-x}Al{sub x}As single and double quantum wells. The results show a pressure dependent read-shift and a temperature dependent blue-shift in the optical absorption spectra. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

TRANSMISSION SPECTRA OF THREE-DIMENSIONAL HOT JUPITER MODEL ATMOSPHERES

International Nuclear Information System (INIS)

Fortney, J. J.; Shabram, M.; Showman, A. P.; Lian, Y.; Lewis, N. K.; Freedman, R. S.; Marley, M. S.

2010-01-01

We compute models of the transmission spectra of planets HD 209458b, HD 189733b, and generic hot Jupiters. We examine the effects of temperature, surface gravity, and metallicity for the generic planets as a guide to understanding transmission spectra in general. We find that carbon dioxide absorption at 4.4 and 15 μm is prominent at high metallicity, and is a clear metallicity indicator. For HD 209458b and HD 189733b, we compute spectra for both one-dimensional and three-dimensional model atmospheres and examine the differences between them. The differences are usually small, but can be large if atmospheric temperatures are near important chemical abundance boundaries. The calculations for the three-dimensional atmospheres, and their comparison with data, serve as constraints on these dynamical models that complement the secondary eclipse and light curve data sets. For HD 209458b, even if TiO and VO gases are abundant on the dayside, their abundances can be considerably reduced on the cooler planetary limb. However, given the predicted limb temperatures and TiO abundances, the model's optical opacity is too high. For HD 189733b we find a good match with some infrared data sets and constrain the altitude of a postulated haze layer. For this planet, substantial differences can exist between the transmission spectra of the leading and trailing hemispheres, which are an excellent probe of carbon chemistry. In thermochemical equilibrium, the cooler leading hemisphere is methane-dominated, and the hotter trailing hemisphere is CO-dominated, but these differences may be eliminated by non-equilibrium chemistry due to vertical mixing. It may be possible to constrain the carbon chemistry of this planet, and its spatial variation, with James Webb Space Telescope.

Crystal-field spectra of fassaite from the Angra dos Reis meteorite

Energy Technology Data Exchange (ETDEWEB)

Mao, H K; Bell, P M; Virgo, D [Carnegie Institution of Washington, D.C. (USA)

1977-06-01

Fassaitic pyroxene from the Angra dos Reis meteorite has striking spectral properties. The /sup 57/Fe Moessbauer spectra show no Fe/sup 3 +/, and thus the absorption is thought to originate from a complex charge-transfer process. Intense absorption at 480 nm dominates the spectrum of the meteorite and may be important in the interpretation of telescope spectra of objects in space.

Improved spectral absorption coefficient grouping strategy of wide band k-distribution model used for calculation of infrared remote sensing signal of hot exhaust systems

Science.gov (United States)

Hu, Haiyang; Wang, Qiang

2018-07-01

A new strategy for grouping spectral absorption coefficients, considering the influences of both temperature and species mole ratio inhomogeneities on correlated-k characteristics of the spectra of gas mixtures, has been deduced to match the calculation method of spectral overlap parameter used in multiscale multigroup wide band k-distribution model. By comparison with current spectral absorption coefficient grouping strategies, for which only the influence of temperature inhomogeneity on the correlated-k characteristics of spectra of single species was considered, the improvements in calculation accuracies resulting from the new grouping strategy were evaluated using a series of 0D cases in which radiance under 3-5-μm wave band emitted by hot combustion gas of hydrocarbon fuel was attenuated by atmosphere with quite different temperature and mole ratios of water vapor and carbon monoxide to carbon dioxide. Finally, evaluations are presented on the calculation of remote sensing thermal images of transonic hot jet exhausted from a chevron ejecting nozzle with solid wall cooling system.

Error analysis for mesospheric temperature profiling by absorptive occultation sensors

Directory of Open Access Journals (Sweden)

M. J. Rieder

Full Text Available An error analysis for mesospheric profiles retrieved from absorptive occultation data has been performed, starting with realistic error assumptions as would apply to intensity data collected by available high-precision UV photodiode sensors. Propagation of statistical errors was investigated through the complete retrieval chain from measured intensity profiles to atmospheric density, pressure, and temperature profiles. We assumed unbiased errors as the occultation method is essentially self-calibrating and straight-line propagation of occulted signals as we focus on heights of 50–100 km, where refractive bending of the sensed radiation is negligible. Throughout the analysis the errors were characterized at each retrieval step by their mean profile, their covariance matrix and their probability density function (pdf. This furnishes, compared to a variance-only estimation, a much improved insight into the error propagation mechanism. We applied the procedure to a baseline analysis of the performance of a recently proposed solar UV occultation sensor (SMAS – Sun Monitor and Atmospheric Sounder and provide, using a reasonable exponential atmospheric model as background, results on error standard deviations and error correlation functions of density, pressure, and temperature profiles. Two different sensor photodiode assumptions are discussed, respectively, diamond diodes (DD with 0.03% and silicon diodes (SD with 0.1% (unattenuated intensity measurement noise at 10 Hz sampling rate. A factor-of-2 margin was applied to these noise values in order to roughly account for unmodeled cross section uncertainties. Within the entire height domain (50–100 km we find temperature to be retrieved to better than 0.3 K (DD / 1 K (SD accuracy, respectively, at 2 km height resolution. The results indicate that absorptive occultations acquired by a SMAS-type sensor could provide mesospheric profiles of fundamental variables such as temperature with

Error analysis for mesospheric temperature profiling by absorptive occultation sensors

Directory of Open Access Journals (Sweden)

M. J. Rieder

2001-01-01

Full Text Available An error analysis for mesospheric profiles retrieved from absorptive occultation data has been performed, starting with realistic error assumptions as would apply to intensity data collected by available high-precision UV photodiode sensors. Propagation of statistical errors was investigated through the complete retrieval chain from measured intensity profiles to atmospheric density, pressure, and temperature profiles. We assumed unbiased errors as the occultation method is essentially self-calibrating and straight-line propagation of occulted signals as we focus on heights of 50–100 km, where refractive bending of the sensed radiation is negligible. Throughout the analysis the errors were characterized at each retrieval step by their mean profile, their covariance matrix and their probability density function (pdf. This furnishes, compared to a variance-only estimation, a much improved insight into the error propagation mechanism. We applied the procedure to a baseline analysis of the performance of a recently proposed solar UV occultation sensor (SMAS – Sun Monitor and Atmospheric Sounder and provide, using a reasonable exponential atmospheric model as background, results on error standard deviations and error correlation functions of density, pressure, and temperature profiles. Two different sensor photodiode assumptions are discussed, respectively, diamond diodes (DD with 0.03% and silicon diodes (SD with 0.1% (unattenuated intensity measurement noise at 10 Hz sampling rate. A factor-of-2 margin was applied to these noise values in order to roughly account for unmodeled cross section uncertainties. Within the entire height domain (50–100 km we find temperature to be retrieved to better than 0.3 K (DD / 1 K (SD accuracy, respectively, at 2 km height resolution. The results indicate that absorptive occultations acquired by a SMAS-type sensor could provide mesospheric profiles of fundamental variables such as temperature with

Temperature dependence of the hydrogen-broadening coefficient for the nu 9 fundamental of ethane

Science.gov (United States)

Halsey, G. W.; Hillman, J. J.; Nadler, Shacher; Jennings, D. E.

1988-01-01

Experimental results for the temperature dependence of the H2-broadening coefficient for the nu 9 fundamental of ethane are reported. Measurements were made over the temperature range 95-300 K using a novel low-temperature absorption cell. These spectra were recorded with the Doppler-limited diode laser spectrometer at NASA Goddard. The results are compared with recent measurements and model predictions.

Absorption cross-section measurements of methane, ethane, ethylene and methanol at high temperatures

KAUST Repository

Alrefae, Majed; Es-sebbar, Et-touhami; Farooq, Aamir

2014-01-01

Mid-IR absorption cross-sections are measured for methane, ethane, ethylene and methanol over 2800-3400 cm-1 (2.9-3.6 μm) spectral region. Measurements are carried out using a Fourier-Transform-Infrared (FTIR) spectrometer with temperatures ranging

Microwave absorption properties of flake-shaped Co particles composites at elevated temperature (293-673 K) in X band

Science.gov (United States)

Wang, Guowu; Li, Xiling; Wang, Peng; Zhang, Junming; Wang, Dian; Qiao, Liang; Wang, Tao; Li, Fashen

2018-06-01

The complex permeability and permittivity of the easy-plane anisotropic Co/polyimide composite at high temperature (293-673 K) in X band were measured. The results show that both the complex permeability and permittivity increase with the increase of temperature in the measured temperature range. The calculated absorption properties display that the intensity of the reflection loss (RL) peak first increases and then decreases with the increase of temperature, and reaches the maximum (-52 dB) at 523 K. At each temperature, the composite can achieve the RL exceeding -10 dB in the whole X band. The composite can even work stably for more than 20 min with the excellent absorption performance under 673 K. In addition, the RL performance of the composite at high temperature is better than that at room temperature.

An experimental study of the electronic absorption and fluorescence spectral properties of new p-substituted-N-phenylpyrroles and their electrosynthesized polymers.

Science.gov (United States)

Diaw, A K D; Gningue-Sall, D; Yassar, A; Brochon, J-C; Henry, E; Aaron, J-J

2015-01-25

Electronic absorption and fluorescence spectral properties of new p-substituted-N-phenylpyrroles (N-PhPys), including HOPhPy, MeOPhPy, ThPhPy, PhDPy, DPhDPy, PyPhThThPhPy, and their available, electrosynthesized polymers were investigated. Electronic absorption spectra, fluorescence excitation and emission spectra, fluorescence quantum yields (ΦF) and lifetimes (τF), and other photophysical parameters of these N-PhPy derivatives and their polymers were measured in DMF, DMSO diluted solutions and/or solid state at room temperature. The electronic absorption spectra of N-PhPy derivatives and their polymers included one to several bands, located in the 270-395 nm region, according to the p-phenyl substituent electron-donating effect and conjugated heteroaromatic system length. The fluorescence excitation spectra were characterized by one broad main peak, with, in most cases, one (or more) poorly resolved shoulder (s), appearing in the 270-405 nm region, and their emission spectra were generally constituted of several bands located in the 330-480 nm region. No significant shift of the absorption, fluorescence excitation and emission spectra wavelengths was found upon going from the monomers to the corresponding polymers. ΦF values were high, varying between 0.11 and 0.63, according to the nature of substituents(s) and to the conjugated system extension. Fluorescence decays were mono-exponential for the monomers and poly-exponential for PyPhThThPhPy and for polymers. τF values were relatively short (0.35-5.17 ns), and markedly decreased with the electron-donor character of the phenyl group p-substituent and the conjugated system extension. Copyright © 2014 Elsevier B.V. All rights reserved.

Investigation of the electronic structure of high-temperature superconductors and related transition metal oxides with near-edge x-ray absorption spectroscopy

International Nuclear Information System (INIS)

Gerhold, S.

2001-01-01

The unoccupied electronic structure and its orbital character has been studied with polarization-dependent near-edge x-ray absorption spectroscopy (NEXAFS) for selected high-temperature superconductors (HTSC) and related transition metal oxides. Although YBa 2 Cu 3 O 7-δ (Y-123) is arguably the best-investigated HTSC a conclusive NEXAFS study on how partial substitution of Cu by other transition metals affects the electronic structure has sorely been missing. The study presented here on a series of well characterized YBa 2 Cu 3-x Fe x O y single crystals shows that the cause for T c suppression is not at all magnetic pair breaking but charge carrier depletion, primarily in the chains; effects from disorder cannot be excluded. Annealing at high oxygen pressure increases along with oxygen content both the hole concentration and T c . Fe 3d-O 2p-derived states contribute prominently to the spectra for all polarizations a few eV above E F . Iron prefers a trivalent state in Y-123; upon reduction a spin transition can be observed. As YBa 2 Cu 3-x Fe x O y single crystals cannot be detwinned it is very difficult to distinguish between contributions from planes and chains to the spectra. In this situation thin films grown with a reduced degree of twinning ('twin-poor') allow more detailed investigations. An extended self-absorption correction was developed for fluorescence yield NEXAFS on epitactical HTSC thin films. Its application to twin-poor Y-123 thin films demonstrates that (apart from the effect of residual twins) the spectral information is equivalent to that of detwinned single crystals for a range of optimum film thicknesses, and this in turn allows to augment the NEXAFS study of YBa 2 Cu 3-x Fe x O y with spectra for corresponding twin-poor thin films. The system Ca 2-x (Sr,La) x RuO 4 is structurally related to the HTSCs; the development of its unoccupied electronic structure with x was investigated in this work, with emphasis on the metal

A transient absorption study of allophycocyanin

Indian Academy of Sciences (India)

Transient dynamics of allophycocyanin trimers and monomers are observed by using the pump-probe, transient absorption technique. The origin of spectral components of the transient absorption spectra is discussed in terms of both kinetics and spectroscopy. We find that the energy gap between the ground and excited ...

Signature of ferro–paraelectric transition in biferroic LuCrO{sub 3} from electron paramagnetic resonance and non-resonant microwave absorption

Energy Technology Data Exchange (ETDEWEB)

Alvarez, G., E-mail: memodin@yahoo.com [Escuela Superior de Física y Matemáticas del Instituto Politécnico Nacional, U.P.A.L.M, Edificio 9, Av. Instituto Politécnico Nacional S/N, San Pedro Zacatenco, México DF 07738 (Mexico); Montiel, H. [Centro de Ciencias Aplicadas y Desarrollo Tecnológico de la Universidad Nacional Autónoma de México, Cd. Universitaria, A.P. 70-186, México DF 04510 (Mexico); Durán, A. [Centro de Nanociencias y Nanotecnología de la Universidad Nacional Autónoma de México, Km. 107, Carretera Tijuana-Ensenada, Apartado Postal 14, C.P. 22800 Ensenada, B.C. México (Mexico); Conde-Gallardo, A. [Departamento de Física, CINVESTAV-IPN, A.P. 14-740, México DF 07360 (Mexico); Zamorano, R. [Escuela Superior de Física y Matemáticas del Instituto Politécnico Nacional, U.P.A.L.M, Edificio 9, Av. Instituto Politécnico Nacional S/N, San Pedro Zacatenco, México DF 07738 (Mexico)

2014-12-15

An electron paramagnetic resonance (EPR) study in the polycrystalline biferroic LuCrO{sub 3} is carried out at X-band (8.8–9.8 GHz) in the 295–510 K temperature range. For all the temperatures, the EPR spectra show a single broad line attributable to Cr{sup 3+} (S = 3/2) ions. The onset of a ferro–paraelectric transition has been determined from the temperature dependence of the parameters deduced from EPR spectra: the peak-to-peak linewidth (ΔH{sub pp}), the g-factor and the integral intensity (I{sub EPR}). Magnetically modulated microwave absorption spectroscopy (MAMMAS) and low-field microwave absorption (LFMA) are used to give further information on this material, where these techniques give also evidence of the ferro–paraelectric transition; indicating a behavior in agreement with a diffuse phase transition. - Highlights: • LuCrO{sub 3} powders are obtained via auto-ignition synthesis. • EPR is employed to study the onset of the ferro–paraelectric transition. • MAMMAS and LFMA techniques are used to give further information on this material.

Temperature-Induced Large Broadening and Blue Shift in the Electronic Band Structure and Optical Absorption of Methylammonium Lead Iodide Perovskite.

Science.gov (United States)

Yang, Jia-Yue; Hu, Ming