THE PARTIAL POTENTIAL ENERGY SURFACE AND SCATTERING RESONANCE STATE OF THE STATE-TO-STATE REACTION Br + HBr(v) → BrH(v′) + Br

Abstract

In this paper, the partial potential energy surface (PPESs) of the Br + HBr and Br - + HBr systems including the minimum energy path and the vibrational potential curves were constructed at MP2/6-311++G** level, based on the conception and constructing approach of the PPESs previously proposed. These results obtained from the PPESs were compared with those from the high resolved threshold photodetachment spectrum of the BrHBr - anion measured by Neumark et al., J Phys Chem94, 1377–1388, 1990. On the basis of the PPESs, the scattering resonance states of the Br + HBr (v) → BrH (v′) + Br state-to-state reaction were studied and the satisfactory results were obtained. Subsequently, we calculated the width and lifetime of the resonance states in this reaction by the one-dimensional square potential well model, and obtained some results consistent to the experiments.