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Single-sheeted double many-body expansion potential energy surface for ground-state ClO2
O B M Teixeira1, V C Mota, J M Garcia de la Vega
1Departamento de Química Física Aplicada, Universidad Autónoma de Madrid , 28049 Madrid, Spain.
Abstract:
A global single-sheeted double many-body expansion potential energy surface is reported for the ground electronic state of ClO2. The potential energy surface is obtained by fitting 3200 energy points that map all atom-diatom dissociation channels as well as all relevant stationary points, including the well-known OClO and ClOO structures. The ab initio calculations are obtained at the multireference configuration interaction level of theory, employing the cc-pVXZ (X = D, T) Dunning basis sets, and then extrapolated to the complete basis set limit with the generalized uniform singlet- and triplet-pair protocol. The topographical features of the novel global potential energy surface are examined in detail.
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