THE APPLICATION OF TIME-DEPENDENT WAVEPACKET METHODS TO REACTIVE SCATTERING

In this article, we review several methods for performing numerically-exact reactive scattering calculations using time-dependent wavepackets. The basic idea we imply is to take the multi-arrangement reactive problem and reformulate it as one or more inelastic ones. In the simplest method, we extract total reaction probabilities by calculating the flux of the wavepacket as it leaves the interaction region in the direction of the reactive arrangement. To make this practical, we use complex potentials that absorbed the wavepacket before it reaches the numerical grid boundary. We describe methods that generate observables ranging from total, energy-averaged reaction probabilities up to energy- and state-resolved S-matrix elements. We also review techniques for efficiently performing the necessary inelastic wavepacket propagation.