Interaction-induced dipole moment of the Ar–H₂ dimer: dependence on the H₂ bond length

Source Publication (e.g., journal title)

Journal of Chemical Physics

Authors

Robert J. Hinde, University of Tennessee - KnoxvilleFollow

Document Type

Article

Publication Date

January 2006

Abstract

We present ab initio calculations of the interaction-induced dipole moment of the Ar–H₂ van der Waals dimer. The primary focus of our calculations is on the H₂ bond length dependence of the dipole moment, which determines the intensities of both the collision-induced H₂ = 1 ← 0 fundamental band in gaseous Ar–H₂ mixtures and the dopant-induced H₂ = 1 ← 0 absorption feature in Ar-doped solid H₂ matrices. Our calculations employ large atom-centered basis sets, diffuse bond functions positioned between the two monomers, and a coupled cluster treatment of valence electron correlation; core-valence correlation effects appear to make negligible contributions to the interaction-induced dipole moment for the Ar–H₂ configurations considered here.

Recommended Citation

Hinde, Robert J., "Interaction-induced dipole moment of the Ar–H₂ dimer: dependence on the H₂ bond length" (2006). Chemistry Publications and Other Works.
https://trace.tennessee.edu/utk_chempubs/4