Accurate quantum dynamics of electronically nonadiabatic chemical reactions in the DH2+ system

Three-dimensional accurate quantum dynamics calculations are carried out for the DH2+ system for J=0 (J, total angular momentum quantum number) by the hyperspherical coordinate approach with use of the new potential energy surfaces constructed based on the recent ab initio quantum chemical calculations. Not only electronically nonadiabatic reactions, i.e., reactive charge transfer processes, but also electronically adiabatic reactions and electronically nonadiabatic nonreactive processes are investigated. Because of the deep well on the electronically adiabatic ground surface, there appear a large number of resonances and the electronically adiabatic reactions are mostly statistical. Nonadiabatic transitions along the potential crossing seam cause deviations from the statistical behavior and some interesting dynamical features are found. (C) 2002 American Institute of Physics.