Calculation of the asymptotic interaction and modelling of the potential energy curves of OH and OH+

Abstract

The semiempirical extended Hartree—Fock approximate correlation energy model is used to represent the first ten electronic states of the hydroxyl radical, and the first two of the hydroxyl cation. Calculations of the asymptotic exchange energy, and of the leading C6 dispersion energy coefficient, are also reported. Using this asymptotic information, and existing spectroscopic RKR data or energies from ab initio electronic structure calculations to calibrate the model parameters, good quality potential energy curves are presented for all species considered.