Dependence of the H2-H2 Interaction on the Monomer Bond Lengths: Steps Toward an Accurate ab initio Estimate |
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Authors: | R. J. Hinde |
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Affiliation: | (1) Department of Chemistry, University of Tennessee, 37996 Knoxville, TN, USA |
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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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