Chemistry Publications and Other Works

Source Publication (e.g., journal title)

Journal of Chemical Physics

Document Type


Publication Date

January 2006


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.

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