Abstract
We have constructed here a new analytical potential function for the global ab initio ground-state potential energy surface (PES) of the BrH 2 system. This is a modified version of our 1 2A′ PES presented previously [Y. Kurosaki, T. Takayanagi, J. Chem. Phys. 119 (2003) 7838]. The calculated rate constants for the H + HBr → H 2 + Br abstraction reaction and its isotopic variants using the newly constructed 1 2A′ 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.
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