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The Effect of Anisotropy on the Second Virial Coefficient of H2

Published

Author(s)

Allan H. Harvey, M P. Hodges

Abstract

Recently, Diep and Johnson1 developed a pair potential for H2-H2 fitted to ab initio calculations at the coupled-cluster (CCSD(T)) level extrapolated to the complete basis set limit. They compared second viral coefficients B(T) from their potential to experimental values, but these calculations used a spherically symmetric simplification rather than the full anisotropic potential. Anisotropy can have a significant impact on B(T); in particular there can be large rotational quantum effects for molecules with small moments of inertia. We therefore computed the second viral coefficient of the anisotropic potential, both to explore the effect of the anisotropy and to see whether a calculation from the full potential would improve the agreement of B(T) with experimental data.
Citation
Journal of Chemical Physics
Volume
113
Issue
8

Keywords

Anisotropy, Diep and Johnson, quantum

Citation

Harvey, A. and Hodges, M. (2000), The Effect of Anisotropy on the Second Virial Coefficient of H<sub>2</sub>, Journal of Chemical Physics (Accessed April 19, 2024)
Created August 1, 2000, Updated February 17, 2017