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• W2000711684 abstract "Collision-induced light scattering, impulsive stimulated scattering, and subpicosecond-induced birefringence all depend on the transient changes Δα in molecular polarizabilities that occur when molecules collide. Ab initio results for Δα 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 Δα 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 Δα 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 Δα00 and the anisotropy Δα2m 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 Δα for 18 different relative orientations of a pair of H2 molecules, with the intermolecular separation R ranging from 2a.u. (3a.u. for a linear pair) to 10a.u. The H2 bond length is fixed at the vibrationally averaged internuclear separation in the ground state r=1.449a.u. Our results agree well with the CCSD(T) results for Δα 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=6.5a.u. in a [6s4p1d] basis. As the intermolecular distance increases (for R⩾8a.u.), the spherical-tensor components of Δα 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 10a.u. in most orientations of the pair. At shorter range, overlap damping, exchange, and orbital distortion reduce both Δα00 and Δα20 below their long-range limiting forms." @default.
• W2000711684 created "2016-06-24" @default.
• W2000711684 creator A5011851898 @default.
• W2000711684 creator A5026086242 @default.
• W2000711684 creator A5053374300 @default.
• W2000711684 creator A5077354153 @default.
• W2000711684 date "2007-06-01" @default.
• W2000711684 modified "2023-09-26" @default.
• W2000711684 title "The collision-induced polarizability of a pair of hydrogen molecules" @default.
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