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Flux analysis for calculating reaction probabilities with real wave packets

Anthony J. H. M. Meijer and Evelyn M., Goldfield

Department of Chemistry, Wayne State University, Detroit MI 48202, USA

Stephen K. Gray

Chemistry Division, Argonne National Laboratory, Argonne IL 60439, USA

Gabriel G. Balint-Kurti

School of Chemistry, The University of Bristol, Bristol BS8 1TS, UK

June 19, 1998


A recent approach to obtain scattering probabilities involves propagating the real part of a wave packet and analysis in the asymptotic product channel. We show that real wave packet propagation can also be used with analysis methods based on flux through a surface. We also show the relation between asymptotic product analysis and flux-based methods. Flux analysis with real wave packets is illustrated with an application to D + H $_2 \rightarrow$ DH + H in three dimensions.


Anthony J. H. M. Meijer