Direct ab initio quantum scattering for the H2+OH→H+H2O reaction using Møller–Plesset fourth order perturbation theory

Abstract

We present a realistic ab initio quantum scattering (AIQS) calculation for the chemical reaction H2+OH→H+H2O using the rotating bond approximation (RBA), based on a dual-level MP4//SAC (the fourth order Møller–Plesset perturbation theory/scaling all correlation) method with the 6-311+G(d,p) basis set. The MP4//SAC results give a vibrationally adiabatic ground state barrier height of 0.2722 eV. Calculated thermal rate constants are in good agreement with experimental measurements.