How Much do Multiple Electronic Surfaces Influence Chemical Reactivity. F + HH: A Case Study.

摘要

A semiclassical study is carried out for the F + HH reaction, where F begins in its excited spin-orbit state, so that the formation of HF + H involves transitions between potential energy surfaces. Classical trajectories are integrated with a Monte Carlo selection of initial conditions, where surface switching occurs via analytic continuation to complex intersection points. Results indicate that electronic quenching followed by reaction is a significant process when compared with reaction restricted to the ground electronic state (single surface). (Author)