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A time-dependent wave packet approach to atom-diatom reactive collision probabilities - Theory and application to the H + H2(J = 0) systemThis paper describes a new approach to the study of atom-diatom reactive collisions in three dimensions employing wave packets and the time-dependent Schroedinger equation. The method uses a projection operator approach to couple the inelastic and reactive portions of the total wave function and optical potentials to circumvent the necessity of using product arrangement coordinates. Reactive transition probabilities are calculated from the state resolved flux of the wave packet as it leaves the interaction region in the direction of the reactive arrangement channel. The present approach is used to obtain such vibrationally resolved probabilities for the three-dimensional H + H2 (J = 0) hydrogen exchange reaction, using a body-fixed system of coordinates.
Document ID
19900052155
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 Center Yavneh, United States)
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
July 1, 1990
Publication Information
Publication: Journal of Chemical Physics
Volume: 93
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
90A39210
Funding Number(s)
CONTRACT_GRANT: NAG2-503
Distribution Limits
Public
Copyright
Other

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