Exact quantum transition probabilities by the state path sum method: Collinear F + H₂reaction

Abstract

Abstract Exact quantum mechanical transition probabilities have been calculated for the collinear F + H2 →H + HF reaction by the State Path Sum method. The potential energy surface used is based on the ab initio SCF CI surface of Bender et al. For the energy range considered, four product channels are open. Pronounced level inversion is found. The dominant transition is the 3 ←0 one. It has a resonance-like energy dependence which is similar to that for the 2 ←0 transition. The 1 ←0 and 0 ←0 transition probabilities are negligible. These results are compared with those of Wu et al. and Schatz et al. who use semi-empirical LEPS surfaces.