Thermodynamic, Transport and Collision-Induced Light Scattering Data of Xenon Gas Simultaneously Fitted by an Isotropic Interatomic Potential

El-Kader, M.S.A.; Taher, B. M.

doi:10.1524/zpch.217.9.1127.20406

Cited by 3 publications

(2 citation statements)

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“…In this paper, we applied the methods we developed in previous papers [9][10][11]60] to determine the potential and polarizability of xenon from the available experimental data. The BFW and MTT potentials thus defined and the parametrized model of the anisotropy and trace of the polarizability tensor of Xenon allowed us to calculate its depolarized and isotropic CIS spectra.…”

Section: Discussionmentioning

confidence: 99%

“…No accurate potential is available to fit the different properties for xenon. We calculate an approximate interatomic potential for the xenon interaction using mostly the methods outlined in previous papers [9][10][11]. Since the details of the methods are given there and the references therein, we will only restate the equations when it is necessary for the sake of continuity.…”

Section: Introductionmentioning

confidence: 99%

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Analysis and Modeling of Spectral Line Shapes of Collision-Induced Light Scattering of Gaseous Xenon

JL¹,

MSA²

2022

J Mol Phys

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Collision-induced light scattering spectra of gaseous xenon at room temperature are analyzed in terms of different literature and new interatomic potentials and interaction-induced pair polarizability anisotropy and trace models. At low frequencies the spectral intensities and the associated moments are determined by both bound and free transitions. The spectra at intermediate and high frequencies are sensitive to both the attractive part of the potential and to short-range values of the anisotropy or trace polarizability. An empirical interatomic potential for the gaseous xenon interaction is developed by simultaneously fitting the Barker, et al. (BFW) and modified Tang-Toennies (MTT) potentials to spectroscopic and thermal properties over a wide temperature range. The quality of the present potentials was checked by comparison between the calculated and experimental transport properties at different temperatures. The results show that these are the most accurate potentials reported to date for xenon gas. Similarly, the combination of these potentials with our analytical models of xenon polarizability is satisfactory for both the reproduction of spectral moments and spectral line shapes of the xenon collision-induced spectra.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Analysis and Modeling of Spectral Line Shapes of Collision-Induced Light Scattering of Gaseous Xenon

JL¹,

MSA²

2022

J Mol Phys

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The collision-induced polarizability of a pair of hydrogen molecules

Ahuja

Harrison

et al. 2007

The Journal of Chemical Physics

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Collision-induced light scattering, impulsive stimulated scattering, and subpicosecond-induced birefringence all depend on the transient changes Deltaalpha in molecular polarizabilities that occur when molecules collide. Ab initio results for Deltaalpha are needed to permit comparisons with accurate experimental results for these spectra and for refractive index virial coefficients and dielectric virial coefficients. In this work, we provide results for Deltaalpha for a pair of hydrogen molecules, treated at CCSD(T) level, with an aug-cc-pV5Z (spdf) basis set. Our values replace the best previous ab initio results for the variation of Deltaalpha with intermolecular separation, the self-consistent-field results obtained by Bounds [Mol. Phys. 38, 2099 (1979)] with a relatively small (3s2p) basis set for H2. For the six geometrical configurations studied by Bounds, the inclusion of correlation and improvements in the basis tend to increase both the trace Deltaalpha(0)0 and the anisotropy Deltaalpha2m of the pair polarizability. The change in the anisotropy is relatively small, but our values for the trace differ by factors of 2 or more from Bounds' results. For use in computing experimental line shapes, intensities, and virial coefficients, we have calculated Deltaalpha for 18 different relative orientations of a pair of H2 molecules, with the intermolecular separation R ranging from 2 a.u. (3 a.u. for a linear pair) to 10 a.u. The H2 bond length is fixed at the vibrationally averaged internuclear separation in the ground state r=1.449 a.u. Our results agree well with the CCSD(T) results for Deltaalpha obtained by Maroulis [J. Phys. Chem. A 104, 4772 (2000)] for two pair configurations of H2...H2 (linear and T-shaped) at a fixed internuclear distance of R=6.5 a.u. in a [6s4p1d] basis. As the intermolecular distance increases (for R>or=8 a.u.), the spherical-tensor components of Deltaalpha converge to the results from a long-range model that includes dipole-induced-dipole (DID) interactions, higher-multipole induction, nonuniformity of the local field, hyperpolarization, and van der Waals dispersion. Deviations from the first-order DID model are still evident for R between 8 and 10 a.u. in most orientations of the pair. At shorter range, overlap damping, exchange, and orbital distortion reduce both Deltaalpha0(0) and Deltaalpha(2)0 below their long-range limiting forms.

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Anisotropic and Isotropic Light Scattering Data of Neon Gas Simultaneously Fitted by an Isotropic Ground State Interatomic Potential

El-Kader¹,

El-Eraky²

2005

Zeitschrift Für Physikalische Chemie

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The binary anisotropic and isotropic collision-induced light scattering spectra by gaseous room temperature neon, over an extended frequency domain have been used for deriving the empirical multi-parameter Morse–Morse–Morse–Spline van der Waals interatomic potential. These new data of scattering are accurate enough to permit for the first time a reliable determination of the isotropic potential as a function of the interatomic separation. The potential parameters describing the location and depth of the attractive well are given by ε = 41.07 K and r m = 3.087 Å. Comparison with other potentials based on bulk properties and ab initio calculations are presented; the temperature dependence of pressure second virial coefficient, self diffusion, thermal conductivity and viscosity are also discussed for the proposed potentials. In addition, our empirical potential was used to solve the nuclear Schrödinger equation for comparison with and predication of spectroscopic properties of the dimer. The results show that it is the most accurate potential reported to date for this system.

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Thermodynamic, Transport and Collision-Induced Light Scattering Data of Xenon Gas Simultaneously Fitted by an Isotropic Interatomic Potential

Cited by 3 publications

References 1 publication

Analysis and Modeling of Spectral Line Shapes of Collision-Induced Light Scattering of Gaseous Xenon

Analysis and Modeling of Spectral Line Shapes of Collision-Induced Light Scattering of Gaseous Xenon

The collision-induced polarizability of a pair of hydrogen molecules

Anisotropic and Isotropic Light Scattering Data of Neon Gas Simultaneously Fitted by an Isotropic Ground State Interatomic Potential

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