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Time dependent three-dimensional body frame quantal wave packet treatment of the H + H2 exchange reaction on the Liu-Siegbahn-Truhlar-Horowitz (LSTH) surfaceThe first successful application of the three-dimensional quantum body frame wave packet approach to reactive scattering is reported for the H + H2 exchange reaction on the LSTH potential surface. The method used is based on a procedure for calculating total reaction probabilities from wave packets. It is found that converged, vibrationally resolved reactive probabilities can be calculated with a grid that is not much larger than required for the pure inelastic calculation. Tabular results are presented for several energies.
Document ID
19890052579
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Neuhauser, Daniel
(Soreq Research Establishment Israel Atomic Energy Commission, Yavneh, Israel)
Baer, Michael
(Israel Atomic Energy Commission, Soreq Nuclear Research Centre Yavne, Israel)
Judson, Richard S.
(Soreq Research Establishment Israel Atomic Energy Commission, Yavneh, Israel)
Kouri, Donald J.
(Houston, University TX, United States)
Date Acquired
August 14, 2013
Publication Date
May 15, 1989
Publication Information
Publication: Journal of Chemical Physics
Volume: 90
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
89A39950
Funding Number(s)
CONTRACT_GRANT: NAG2-503
Distribution Limits
Public
Copyright
Other

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