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

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• 作者：M.S.A. El-Kader ; G. Maroulis ; E. Bich
• 关键词：Induced dipole moment ; Pair polarizability trace and anisotropy ; Potential ; Hydrogen
• 刊名：Chemical Physics
• 出版年：2012
• 出版时间：25 July, 2012
• 年：2012
• 卷：403
• 期：Complete
• 页码：37-51
• 全文大小：1085 K

文摘

Quantum mechanical lineshapes of collision-induced absorption (CIA) at different temperatures and of collision-induced light scattering (CILS) at room temperature are computed for gaseous molecular hydrogen using theoretical values for induced dipole moments and pair-polarizability trace and anisotropy as input. Comparison with measured spectra of absorption, isotropic and anisotropic light scattering shows satisfactory agreement, for which the uncertainty in measurement of its spectral moments is seen to be large. Empirical models of the dipole moment and pair-polarizability trace and anisotropy which reproduce the experimental spectra and the first three spectral moments more closely than the fundamental theory are also given. Good agreement between computed and experimental lineshapes of both absorption and scattering is obtained when potential models which are constructed from the thermophysical, transport, total scattering cross-section and spectroscopic properties are used. Also, the use of the new potential in lattice dynamic calculations yields good results for several properties of solid hydrogen.