Kinetics studies of the F + HCl → HF + Cl reaction on an accurate potential energy surface

Abstract

A full-dimensional electronic ground state potential energy surface for the hydrogen abstraction reaction F + HCl → HF + Cl is developed by using the permutation invariant polynomial neural network approach based on 6509 points computed at the level of CCSD(T)-F12a/AVTZ. Spin-orbit correction is also taken into account at the complete active space self-consistent field level. Theoretical thermal rate coefficients determined by the ring polymer molecular dynamics (RPMD) approach agree well with experiment, validating the accuracy of the PES. Kinetic isotope effect is also investigated.