Energy-switching potential energy surface for the water molecule revisited: A highly accurate singled-sheeted form.

Abstract

A global ab initio potential energy surface is proposed for the water molecule by energy-switching/merging a highly accurate isotope-dependent local potential function reported by Polyansky et al. [Science 299, 539 (2003)] with a global form of the many-body expansion type suitably adapted to account explicitly for the dynamical correlation and parametrized… (More)
DOI: 10.1063/1.2953580

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