Skip to main content
Article
Dependence of the H2–H2 interaction on the monomer bond lengths: Steps toward an accurate ab initio estimate
Few-Body Systems (2006)
  • Robert Hinde, University of Tennessee
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.

Publication Date
2006
Citation Information
Robert Hinde. "Dependence of the H2–H2 interaction on the monomer bond lengths: Steps toward an accurate ab initio estimate" Few-Body Systems Vol. 38 (2006)
Available at: http://works.bepress.com/robert_hinde/14/