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Direct calculation of the reactive transition matrix by L-squared quantum mechanical variational methods with complex boundary conditionsA new formalism of the generalized Newton variational principle for the calculation of quantum mechanical state-to-state reaction probabilities is presented. The reformulation involves solving directly for the transition matrix rather than the reactance mtrix so that calculations may be carried out for individual columns of the transition matrix without obtaining solutions for all possible initial channels. The convergence of calculations with real and complex boundary conditions are compared for H + H2 - H2 + H, O + H2 - OH + H, and O + HD - OH + D and OD + H.
Document ID
19890059851
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Sun, Yan
(Houston Univ. TX, United States)
Yu, Chin-Hui
(Houston Univ. TX, United States)
Kouri, Donald J.
(Houston, University TX, United States)
Schwenke, David W.
(NASA Ames Research Center Moffett Field, CA, United States)
Halvick, Philippe
(Minnesota, University Minneapolis, United States)
Date Acquired
August 14, 2013
Publication Date
August 1, 1989
Publication Information
Publication: Journal of Chemical Physics
Volume: 91
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
89A47222
Distribution Limits
Public
Copyright
Other

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