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Dependence of the H2-H2 Interaction on the Monomer Bond Lengths: Steps Toward an Accurate ab initio Estimate

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Abstract.

We compute the vibrational coupling between two H2 molecules from ab initio quantum chemical calculations of the H2-H2 potential carried out at the full configuration interaction level of theory using the atom-centered aug-cc-pVTZ basis set for hydrogen. We compare the full configuration interaction results with those obtained using two variants of coupled cluster theory and find that a fully iterative treatment of connected triples may be required to estimate the H2-H2 vibrational coupling accurately using coupled cluster theory.

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  1. Department of Chemistry, University of Tennessee, 37996, Knoxville, TN, USA

    R. J. Hinde

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  1. R. J. Hinde
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Hinde, R. Dependence of the H2-H2 Interaction on the Monomer Bond Lengths: Steps Toward an Accurate ab initio Estimate. Few-Body Systems 38, 187–191 (2006). https://doi.org/10.1007/s00601-005-0145-8

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