Intermolecular potential energy surface of the water-carbon dioxide complex.

Abstract

A complete intermolecular potential energy surface (PES) of the H(2)O-CO(2) complex has been constructed using a large scale ab initio calculations. This PES was sampled at 23,000 points of a five dimensional configuration space of the intermolecular coordinates. The interaction energy was calculated using the second order Moller-Plesset perturbation method… (More)
DOI: 10.1063/1.3439693

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