Trajectories in Ion‐Molecule Reactions

Abstract

AbstractAn appraisal of the classical trajectory method as a tool for studying ion‐molecule reactions is presented. The method has recently been extended to incorporate nonadiabatic processes such as charge transfer. This approach has been applied to two fundamental ion‐molecule reactions, Ar+ + H2 and H+ + H (and isotopic variants). Important conclusions concerning the dynamics of these reactions are discussed. Detailed comparisons with the results of molecular beam experiments are included. The agreement between the computer simulations and experiment is indicative of a very promising future for the trajectory method. Provided that reliable potential energy surfaces can be constructed, the method should be capable of accurate prediction of most reaction attributes, e.g. reaction rates, product internal energy distributions, etc. In addition, it can provide unambiguous information about reaction mechanisms that cannot be obtained by experimental means, and it can be used to assess the validity of models which employ simplified forces or dynamics. Possible directions are suggested for future work in this area.