Computational methods of quantum reaction dynamics

Abstract

In this article, I review some of the best available quantum dynamical approaches for studying bimolecular chemical reactions. Calculating the thermal rate constant is central in theoretical chemistry and there is a focus on this. I begin by motivating the need for quantum dynamics before giving a general overview. Thereafter, I give expressions for calculating thermal rate constants. This is followed by a brief description of time-independent scattering calculations. Next comes a longer section on time-dependent approaches including the time-dependent wave packet approach, the multiconfigurational time-dependent Hartree approach and ring polymer molecular dynamics. Finally, I make some concluding remarks. © 2014 Wiley Periodicals, Inc.