The calculation of product quantum state distributions and partial cross-sections in time-dependent molecular collision and photodissociation theory

A new method of analyzing the results of multidimensional time-dependent quantum dynamical wavepacket calculations in terms of the product quantum state distributions is presented. The method requires knowledge only of the time-dependent projection coefficients of the wavepacket onto individual prod...

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Bibliographic Details
Published in:Computer physics communications 1991-02, Vol.63 (1), p.126-134
Main Authors: Balint-Kurti, Gabriel G., Dixon, Richard N., Clay Marston, C., Mulholland, A.J.
Format: Article
Language:English
Subjects:
Exact sciences and technology
Mathematical methods in physics
Numerical approximation and analysis
Physics
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Summary:A new method of analyzing the results of multidimensional time-dependent quantum dynamical wavepacket calculations in terms of the product quantum state distributions is presented. The method requires knowledge only of the time-dependent 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 cross-sections of interest. The great advantage of time-dependent quantum dynamics, namely that a single wavepacket calculation yields the cross-sections at all energies of interest, is fully exploited.
ISSN:0010-4655
1879-2944
DOI:10.1016/0010-4655(91)90244-F