Polyatomic reaction dynamics from the barrier top

Abstract

Keck's idea of simulating a reaction by running trajectories from its transition state (TS) [Discuss. Faraday Soc. 33, 173 (1962)] is formally applied to polyatomic bimolecular reactions involving a barrier with the aim of estimating state-resolved integral cross sections. The two resulting approaches are rigorously equivalent to the conventional quasi-classical trajectory method, but are expected to substantially decrease the number of trajectories necessary to converge the calculations. © 2014 Springer International Publishing.