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Quantum mechanical calculations of vibrational population inversion in chemical reactions - Numerically exact L-squared-amplitude-density study of the H2Br reactive systemNumerically exact, fully three-dimensional quantum mechanicl reactive scattering calculations are reported for the H2Br system. Both the exchange (H + H-prime Br to H-prime + HBr) and abstraction (H + HBR to H2 + Br) reaction channels are included in the calculations. The present results are the first completely converged three-dimensional quantum calculations for a system involving a highly exoergic reaction channel (the abstraction process). It is found that the production of vibrationally hot H2 in the abstraction reaction, and hence the extent of population inversion in the products, is a sensitive function of initial HBr rotational state and collision energy.
Document ID
19880053920
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Zhang, Y. C.
(Houston Univ. TX, United States)
Zhang, J. Z. H.
(Houston Univ. TX, United States)
Kouri, D. J.
(Houston, University TX, United States)
Haug, K.
(Minnesota, University Minneapolis, United States)
Schwenke, D. W.
(NASA Ames Research Center Moffett Field, CA; Minnesota, University, Minneapolis, United States)
Date Acquired
August 13, 2013
Publication Date
June 6, 1988
Publication Information
Publication: Physical Review Letters
Volume: 60
ISSN: 0031-9007
Subject Category
Lasers And Masers
Accession Number
88A41147
Distribution Limits
Public
Copyright
Other

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