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Methods of Opacity Calculations

Description: "Methods for calculating the opacity of materials at high temperatures are discussed in this report. Minor improvements are outlined for the treatment of continuous absorption processes, and a small error usually made in treating the scattering process is corrected. In contrast to all previous calculations of opacity, the effect of line absorption is carefully examined, for it may well be the dominant process under certain conditions of temperature and density. Detailed methods for calculating the line absorption contribution are, therefore, developed. To illustrate the principles involved, the opacity of pure iron at a temperature of 1000 volts and normal density is worked out in detail" (p. ii).
Date: 1949
Creator: Mayer, Harris
Partner: UNT Libraries Government Documents Department

PG 0946+301: the Rosetta Stone of BALQSOs?

Description: We describe the motivation and features of a multiwavelength spectroscopic campaign on broad absorption line (BAL) QSO PG 0946+301. The main goal of this project is to determine the ionization equilibrium and abundances (IEA) in BAL outflows. Previous studies of IEA in BALQSOs were based on the assumption that the BALs are not saturated so that the column densities inferred from the apparent optical depths are realistic. This critical assumption is at odds with several recent observations and with analysis of existing data which indicate that the absorption troughs are heavily saturated even when they are not black. In addition, X-ray observations, which are important for constraining the ionizing continuum, were not available for those objects that had UV spectral data. Quantifying the level of saturation in the BALs necessitates UV spectroscopy with much higher S/N and broader-spectral coverage than currently exist. After taking into account the capabilities of available observatories, our best hope for a substantial improvement in understanding the IEA in BALQSOs is to concentrate considerable observational resources on the most promising object. Our studies of available HST and ground-based spectra show that PG 0946+301 is by far the best candidate for such a program. This BALQSO is at least five times brighter, shortward of 1000 {Angstrom}, rest frame, than any other object, and due to its low redshift it has an especially sparse Ly{alpha} forest. At the same time PG 0946+301 is a typical BALQSO and therefore its IEA should be representative. To this effect we are developing a multiwavelength spectroscopic campaign (UV, FUV, X-ray and optical) on BALQSO PG 0946+301. We discuss the goals and feasibility of each observational component: HST, FUSE, ASCA and ground-based.
Date: June 1, 1998
Creator: Arav, N., LLNL
Partner: UNT Libraries Government Documents Department

Photocarrier relaxation in the quantum kinetics regime

Description: We present a study of carrier relaxation in GaAs in the quantum- kinetics regime. The results cannot be explained by Bolzmann kinetics. They are in satisfactory agreement with quantum-kinetic theory calculation of the occupation number in k-space.
Date: November 1, 1995
Creator: Bar-Ad, S.; Kner, P.; Chemla, D.S. & El Sayed, K.
Partner: UNT Libraries Government Documents Department

Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4 and its capability for CO2 capture

Description: The structural, electronic, lattice dynamical, optical, thermodynamic, and CO{sub 2} capture properties of monoclinic and triclinic phases of Li{sub 4}SiO{sub 4} are investigated by combining density functional theory with phonon lattice dynamics calculations. We found that these two phases have some similarities in their bulk and thermodynamic properties. The calculated bulk modulus and the cohesive energies of these two phases are close to each other. Although both of them are insulators, the monoclinic phase of Li{sub 4}SiO{sub 4} has a direct band gap of 5.24 eV while the triclinic Li{sub 4}SiO{sub 4} phase has an indirect band gap of 4.98 eV. In both phases of Li{sub 4}SiO{sub 4}, the s orbital of O mainly contributes to the lower-energy second valence band (VB{sub 2}) and the p orbitals contribute to the fist valence band (VB{sub 1}) and the conduction bands (CBs). The s orbital of Si mainly contributes to the lower portions of the VB1 and VB{sub 2}, and Si p orbitals mainly contribute to the higher portions of the VB{sub 1} and VB{sub 2}. The s and p orbitals of Li contribute to both VBs and to CBs, and Li p orbitals have a higher contribution than the Li s orbital. There is possibly a phonon soft mode existing in triclinic {gamma}-Li{sub 4}SiO{sub 4}; in the monoclinic Li{sub 4}SiO{sub 4}, there are three phonon soft modes, which correspond to the one type of Li disordered over a few sites. Their LO-TO splitting indicates that both phases of Li{sub 4}SiO{sub 4} are polar anisotropic materials. The calculated infrared absorption spectra for LO and TO modes are different for these two phases of Li{sub 4}SiO{sub 4}. The calculated relationships of the chemical potential versus temperature and CO{sub 2} pressure for reaction of Li{sub 4}SiO{sub 4} with CO{sub 2} shows that Li{sub 4}SiO{sub ...
Date: January 1, 2011
Creator: Duan, Yuhua & Parlinski, K.
Partner: UNT Libraries Government Documents Department

Symmetry, Optical Properties and Thermodynamics of Neptunium(V) Complexes

Description: Recent results on the optical absorption and symmetry of the Np(V) complexes with dicarboxylate and diamide ligands are reviewed. The importance of recognizing the 'silent' feature of centrosymmetric Np(V) species in analyzing the absorption spectra and calculating the thermodynamic constants of Np(V) complexes is emphasized.
Date: December 21, 2009
Creator: Rao, Linfeng & Tian, Guoxin
Partner: UNT Libraries Government Documents Department

Revisiting the total ion yield x-ray absorption spectra of liquid water microjets

Description: Measurements of the total ion yield (TIY) x-ray absorption spectrum (XAS) of liquid water by Wilson et al. (2002 J. Phys.: Condens. Matter 14 L221 and 2001 J. Phys. Chem. B 105 3346) have been revisited in light of new experimental and theoretical efforts by our group. Previously, the TIY spectrum was interpreted as a distinct measure of the electronic structure of the liquid water surface. However, our new results indicate that the previously obtained spectrum may have suffered from as yet unidentified experimental artifacts. Although computational results indicate that the liquid water surface should exhibit a TIY-XAS that is fundamentally distinguishable from the bulk liquid XAS, the new experimental results suggest that the observable TIY-XAS is actually nearly identical in appearance to the total electron yield (TEY-)XAS, which is a bulk probe. This surprising similarity between the observed TIY-XAS and TEY-XAS likely results from large contributions from x-ray induced electron stimulated desorption of ions, and does not necessarily indicate that the electronic structure of the bulk liquid and liquid surface are identical.
Date: February 16, 2008
Creator: Saykally, Richard J; Cappa, Chris D.; Smith, Jared D.; Wilson, Kevin R. & Saykally, Richard J.
Partner: UNT Libraries Government Documents Department


Description: The interactions of 4-nitroquinoline-1-oxide (NQO) with the four 5{prime}-deoxyribonucleotides were probed using absorption spectra of the charge transfer bands and {sup 1}H and {sup 13}C NMR spectra of nucleotide-NQO mixtures. Applying a Benesi-Hildebrand type equation to the spectral data yielded equilibrium constants (K(dpG:NQO) = 16 M{sup -1} K(dpA:NQO) = 12 M{sup -1}, K(dpT:NQO) = K(dpC:NQO) = 4 M{sup -1}) which suggest the preference of NQO for the guanine residue in a DNA. From {sup 13}C and {sup 1}H NMR data, a structure for the dpG:NQO complex is proposed.
Date: September 1, 1977
Creator: Winkle, S.A. & Tinoco Jr, I.
Partner: UNT Libraries Government Documents Department

Spectral unfolds of PITHON Flash X-ray source.

Description: Using a differential absorption spectrometer we obtained experimental spectral information for the PITHON Flash X-ray Machine located in San Leandro, California at L-3 Communications. Spectral information we obtained pertained to the 200 keV to 800 keV endpoint operation of PITHON. We also obtained data on the temporal behavior of high energy and low energy spectral content.
Date: November 1, 2007
Creator: Zarick, Thomas Andrew; Sheridan, Timothy J.; Hartman, E. Frederick & Riordan, John C. (L-3 Pulse Sciences)
Partner: UNT Libraries Government Documents Department

Longwave radiative forcing by aqueous aerosols

Description: Recently, a great deal of interest has been focused on the role of aerosols in climatic change because of their potential cooling impacts due to light scattering. Recent advances in infrared spectroscopy using cylindrical internal reflectance have allowed the longwave absorption of dissolved aerosol species and the associated liquid water to be accurately determined and evaluated. Experimental measurements using these techniques have shown that dissolved sulfate, nitrate, and numerous other aerosol species will act to cause greenhouse effects. Preliminary calculations indicate that the longwave climate forcing (i.e., heating) for sulfate aerosol will be comparable in magnitude to the cooling effect produced by light scattering. However, more detailed modeling will clearly be needed to address the impact of the longwave forcing due to aerosols as a function of atmospheric height and composition. Their work has shown that aerosol composition will be important in determining longwave forcing, while shortwave forcing will be more related to the physical size of the aerosol droplets. On the basis of these studies, it is increasingly apparent that aerosols, fogs, and clouds play a key role in determining the radiative balance of the atmosphere and in controlling regional and global climates.
Date: January 1, 1995
Creator: Gaffney, J.S. & Marley, N.A.
Partner: UNT Libraries Government Documents Department

The column density distribution of the Lyman-alpha forest: A measure of small scale power

Description: Absorption lines in the Ly{alpha} forest can be thought of as peaks in neutral hydrogen density along lines of sight. The column density distribution (the number density of absorption lines as a function of column density) is then a statistic of density peaks, which contains information about the underlying power spectrum. In particular, we show that the slope of the distribution provides a measure of power on scales smaller than those probed by studies of present day large scale structure. 2 refs., 1 fig.
Date: February 19, 1997
Creator: Hui, Lam; Gnedin, Nickolay Y. & Zhang, Yu
Partner: UNT Libraries Government Documents Department

Ab initio study of optical absorption spectra of semiconductors and conjugated polymers

Description: The effects of electron-hole interaction on the optical properties of a variety of materials have been calculated using an ab initio method based on solving the Bethe-Salpeter equation. Results on selected semiconductors, insulators, and semiconducting polymers are presented. In the cases of alpha-quartz (SiO2) and poly-phenylene-vinylene, resonant excitonic states qualitatively alter the absorption spectra.
Date: April 30, 2000
Creator: Tiago, M.L.; Chang, Eric K.; Rohlfing, Michael & Louie, Steven G.
Partner: UNT Libraries Government Documents Department

Energy Level Structure and Transition Probabilities in the Spectra of the Trivalent Lanthanides in LaF₃

Description: Two types of correlations with experimental results are reported. For even-f-electron systems, a center of gravity was computed based on the energies of the observed states, and calculated optimized sets of atomic energy level parameters. For odd-electron systems complete crystal field calculations were performed in which parameters of both the atomic and crystal-field parts of the interaction were adjusted to experimental data. The result is a set of eigenvectors for all the ionic states in each configuration. Spectroscopic results for all lanthanides doped into LaF3 (In³⁺ +/:LaF3) except Pm³⁺ and Eu³⁺ are reported.
Date: 1978
Creator: Carnall, W. T.; Crosswhite, H. M. & Crosswhite, H. M.
Partner: UNT Libraries Government Documents Department

Atmospheric pre-corrected differential absorption techniques to retrieve columnar water vapor: Theory and simulations

Description: Two different approaches exist to retrieve columnar water vapor from imaging spectrometer data: (1) Differential absorption techniques based on: (a) Narrow-Wide (N/W) ratio between overlapping spectrally wide and narrow channels (b) Continuum Interpolated Band Ratio (CIBR) between a measurement channel and the weighted sum of two reference channels; and (2) Non-linear fitting techniques which are based on spectral radiative transfer calculations. The advantage of the first approach is computational speed and of the second, improved retrieval accuracy. Our goal was to improve the accuracy of the first technique using physics based on radiative transfer. Using a modified version of the Duntley equation, we derived an {open_quote}Atmospheric Pre-corrected Differential Absorption{close_quote} (APDA) technique and described an iterative scheme to retrieve water vapor on a pixel-by-pixel basis. Next we compared both, the CIBR and the APDA using the Duntley equation for MODTRAN3 computed irradiances, transmissions and path radiance (using the DISORT option). This simulation showed that the CIBR is very sensitive to reflectance effects and that the APDA performs much better. An extensive data set was created with the radiative transfer code 6S over 379 different ground reflectance spectra. The calculated relative water vapor error was reduced significantly for the APDA. The APDA technique had about 8% (vs. over 35% for the CIBR) of the 379 spectra with a relative water vapor error of greater than {+-}5%. The APDA has been applied to 1991 and 1995 AVIRIS scenes which visually demonstrate the improvement over the CIBR technique.
Date: March 1, 1996
Creator: Borel, C.C. & Schlaepfer, D.
Partner: UNT Libraries Government Documents Department

Atmospheric pre-corrected differential absorption techniques to retrieve columnar water vapor: Application to AVIRIS 91/95 data

Description: Water vapor is one of the main forces for weather development as well as for mesoscale air transport processes. The monitoring of water vapor is therefore an important aim in remote sensing of the atmosphere. Current operational systems for water vapor detection use primarily the emission in the thermal infrared (AVHRR, GOES, ATSR, Meteosat) or in the microwave radiation bands (DMSP). The disadvantage of current satellite systems is either a coarse spatial (horizontal) resolution ranging from one to tens of kilometers or a limited insight into the lower atmosphere. Imaging spectrometry on the other hand measures total column water vapor contents at a high spatial horizontal resolution and has therefore the potential of filling these gaps. The sensors of the AVIRIS instrument are capable of acquiring hyperspectral data in 224 bands located in the visible and near infrared at 10 run resolution. This data includes information on constituents of the earth`s surface as well as of the atmosphere. The optical measurement of water vapor can be performed using sensor channels located in bands or lines of the absorption spectrum. The AVIRIS sensor has been used to retrieve water vapor and with less accuracy carbon dioxide, oxygen and ozone. To retrieve the water vapor amount, the so called differential absorption technique has been applied. The goal of this technique is to eliminate background factors by taking a ratio between channels within the absorption band and others besides the band. Various rationing methods on the basis of different channels and calculation techniques were developed. The influence of a trace gas of interest on the radiance at the sensor level is usually simulated by using radiative transfer codes. In this study, spectral transmittance and radiance are calculated by MODTRAN3 simulations with the new DISORT option. This work testS the best performing differential absorption ...
Date: March 1, 1996
Creator: Schlaepfer, D.; Borel, C.C. & Keller, J.
Partner: UNT Libraries Government Documents Department

The Vacuum Ultraviolet Spectra of Cyclohexane, Cyclohexene, 1,4-Cyclohexadiene, Isotetralin, and Several Methyl Substituted Analogs

Description: A paucity of literature exists on the Independent System analysis of adjacent, parallel transition dipoles. Applying this theory and certain spectral information semiemperical calculations were made to predict absorption profiles and band intensities. To aid in the assignment of the 7*+7 absorption bands it was necessary to obtain the vacuum ultraviolet spectra of cyclohexane and cyclohexene. Because the spectra of these molecules contained sharp, atomic-like absorption bands a Rydberg series could be fitted to certain absorptions, thus the determination of their ionization potentials. Using Independent System analysis profiles and intensities of 7*+q-- absorption bands ins 'several methyl substituted 1,4- cyclohexadienes and isotetralin were predicted where general agreement was found with observed experimental spectra.
Date: December 1974
Creator: Tidwell, Edgar Rhea
Partner: UNT Libraries

Absorption Spectra of Aromatic Disulfides

Description: The effect of solvents and temperature on the optical absorption spectrum of a number of substituted aromatic disulfides is reported. The problems offered by the disulfide link and the exchange reactions between disulfides, and between disulfides and thiols, are receiving increasing attention. Recently the base-catalyzed exchange between various alkyl disulfides and the corresponding thiols was studied by means of a radioactive-tracer technique. Our initial purpose was to extend these investigations to a large number of compounds in a variety of experimental conditions using a spectrophotometric technique that, if applicable, would have been incomparably faster.
Date: October 31, 1956
Creator: Fava, Antonio & Calvin, Melvin
Partner: UNT Libraries Government Documents Department

Spectroscopic properties of colloidal indium phosphide quantum wires

Description: Colloidal InP quantum wires are grown by the solution-liquid-solid (SLS) method, and passivated with the traditional quantum dots surfactants 1-hexadecylamine and tri-n-octylphosphine oxide. The size dependence of the band gaps in the wires are determined from the absorption spectra, and compared to other experimental results for InP quantum dots and wires, and to the predictions of theory. The photoluminescence behavior of the wires is also investigated. Efforts to enhance photoluminescence efficiencies through photochemical etching in the presence of HF result only in photochemical thinning or photo-oxidation, without a significant influence on quantum-wire photoluminescence. However, photo-oxidation produces residual dot and rod domains within the wires, which are luminescent. The results establish that the quantum-wire band gaps are weakly influenced by the nature of the surface passivation, and that colloidal quantum wires have intrinsically low photoluminescence efficiencies.
Date: July 11, 2008
Creator: Wang, Lin-Wang; Wang, Fudong; Yu, Heng; Li, Jingbo; Hang, Qingling; Zemlyanov, Dmitry et al.
Partner: UNT Libraries Government Documents Department


Description: The iodine species formed either by adding hypochlorite to a basic iodide solution or by adding triiodide to sodium hydroxide, was identified as hypoiodite ion. The absorption spectrum of IO{sup -} was investigated in the wavelength range from 450 m{micro} to 280 m{micro}. The kinetics of the reaction I{sup -} + ClO{sup -} = IO{sup -} + Cl{sup -} was studied spectrophotometrically in alkaline solution. The forward rate law was found to be d(IO{sup -})/dt = k(I{sup -})(ClO{sup -})/OH{sup -}. At 25 C and an ionic strength of 1.00 M, k is 61 {+-} 3 sec{sup -1}. It was found spectrophotometrically that for certain ratios of the initial iodide to hydroxide concentrations, there was evidence of the presence of I{sub 3}{sup -}, I{sub 2}OH{sup -}, and I{sub 2}O{sup 2-} along with IO{sup -}. The equilibrium constants between IO{sup -} and these three species were evaluated by a graphical method. The formal potential of the cell: Pt:H{sub 2}:1 M NaOH : 1M NaOH, KI, NaIO : Au was found to be 1.297 v at 25 C. The equilibrium constant, K{sub 2} = (I{sub 3}{sup -})(OH{sup -}){sup 2}/(IO{sup -})(I{sup -}){sup 2}, of the reaction IO{sup -} + 2I{sup -} + H{sub 2}O {l_reversible} I{sub 3}{sup -} + 2OH{sup -} calculated from emf measurements agreed well with that from spectrophotometric measurements. The ionization constant of HOI was calculated to be 2.3 x 10{sup -11} at 25 C.
Date: June 2, 1958
Creator: Chia, Yuan-tsan.
Partner: UNT Libraries Government Documents Department

Ytterbium divalency and lattice disorder in near-zero thermalexpansion YbGaGe

Description: While near-zero thermal expansion (NZTE) in YbGaGe is sensitive to stoichiometry and defect concentration, the NZTE mechanism remains elusive. We present x-ray absorption spectra that show unequivocally that Yb is nearly divalent in YbGaGe and the valence does not change with temperature or with 1% B or 5% C impurities, ruling out a valence-fluctuation mechanism. Moreover, substantial changes occur in the local structure around Yb with B and C inclusion. Together with inelastic neutron scattering measurements, these data indicate a strong tendency for the lattice to disorder, providing a possible explanation for NZTE in YbGaGe.
Date: May 8, 2006
Creator: Booth, C.H.; Christianson, A.D.; Lawrence, J.M.; Pham, L.; Lashley, J. & Drymiotis, F.R.
Partner: UNT Libraries Government Documents Department

Exciton and biexciton signatures in the femtosecond transient absorption of phenylene-based polymers and oligomers

Description: The femtosecond transient absorption of phenylene-based polymers at low intensities is dominated by singlet excitons. In films, inter-chain excitons are created at high intensities via two-exciton states. In solution, the authors observe signatures of stable biexcitons.
Date: March 1, 1998
Creator: McBranch, D.; Klimov, V. & Kraabel, B.
Partner: UNT Libraries Government Documents Department