A modified version of the analytical potential function for the global ab initio ground-state potential energy surface of the BrH2 system

We have constructed here a new analytical potential function for the global ab initio ground-state potential energy surface (PES) of the BrH2 system. This is a modified version of our 12A′ PES presented previously [Y. Kurosaki, T. Takayanagi, J. Chem. Phys. 119 (2003) 7838]. The calculated rate constants for the H + HBr → H2 + Br abstraction reaction and its isotopic variants using the newly constructed 12A′ PES agree quite well with experiment. This result strongly suggests that the fitted barrier height of the reaction, 1.53 kcal mol−1, is very close to the true value.