QUANTUM CHEMICAL MODELLING OF ION-MOLECULE COLLISIONS: A BRIEF OVERVIEW

Abstract

In the theoretical study of ion-molecule collisions accurate construction of adiabatic potential and non-adiabatic coupling matrix elements plays central role and the accuracy of semi-classical methods (like eikonal method), quantum mechanical methods and simulation techniques like surface hopping dynamics solely depend on the accuracy of the calculated potentials and coupling matrix elements. In this paper we briefly describe various quantum chemical techniques adopted to construct the potential energy surface and coupling matrix elements with high accuracy.