An a b i n i t i o potential-energy surface study of several states of the water cation

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Abstract
Potential energy surfaces of the water cation H2O+ have been studied using configuration–interaction techniques. Double‐zeta quality basis sets augmented with polarization functions have been used throughout. The theoretical C2v equilibrium conformations of the ? 2B1, ? 2A1, and ? 2B2 states have been determined. The 2A1 potential surface has a minimum for the linear conformation of the ion, and the 2B2 surface has its minimum at an H–O–H angle of 55.7 °. The vibronically coupled 2A1 ‐ 2B2 (1 2A′ ‐ 2 2A′) set of states has been examined at Cs conformations in both the adiabatic and diabatic representations. This coupling, although too weak to eliminate the C2v minimum in the 2B2 potential surface, is expected to perturb the lower‐lying 2B2 vibronic levels. Two dissociation pathways for the 2B2 H2O+ ion (C2v and Cs) are partially characterized.