Quantum reaction dynamics of an asymmetric exoergic heavy–light–heavy system: Cl+HBr→HCl+Br

Abstract

Quantum dynamics calculations for HBr+Cl→Br+HCl are carried out using the hyperspherical elliptic coordinates. The concepts of potential ridge and nonadiabatic transitions at avoided crossings introduced previously for isoergic and symmetric three-dimensional heavy–light–heavy reactions are confirmed to be useful to clarify the mechanisms of vibrationally nonadiabatic reactions in this exo-(or endo-)ergic system. The role of important avoided crossings which dominate the reaction dynamics is illustrated.