Time-dependent quantum mechanical wave packet dynamics

Abstract

) collisions, and identify reactive scattering resonances too. It has become a practical computational tool in predicting the observables for many A + BC exchange reactions in three dimensions and a number of larger systems. It is equally amenable to determining the bound and quasi-bound states for a variety of molecular systems. Just as it is able to deal with dissociative processes (without involving basis set expansion), it is able to deal with multi-mode nonadiabatic dynamics in multiple electronic states with equal ease. We present an overview of the method and its strength and limitations, citing examples largely from our own research groups.

Topics & Concepts