The calculation of product quantum state distributions and partial crosssections in timedependent molecular collision and photodissociation theory
Abstract
A new method of analyzing the results of multidimensional timedependent quantum dynamical wavepacket calculations in terms of the product quantum state distributions is presented. The method requires knowledge only of the timedependent projection coefficients of the wavepacket onto individual product quantum states along a cut in the exit valley of the photodissociation or reaction process. The squares of the Fourier transforms of these coefficients then directly yield the crosssections of interest. The great advantage of timedependent quantum dynamics, namely that a single wavepacket calculation yields the crosssections at all energies of interest, is fully exploited.
 Publication:

Computer Physics Communications
 Pub Date:
 February 1991
 DOI:
 10.1016/00104655(91)90244F
 Bibcode:
 1991CoPhC..63..126B