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Time-dependent wave-packet method for the complete determination of S-matrix elements for reactive molecular collisions in three dimensionsAn alternative time-dependent wave-packet method for treating three-dimensional gas phase reactive atom-diatom collisions is presented. The method employs a nonreactive body-frame wave packet propagation procedure, made possible by judicious use of absorbing optical potentials, a novel scheme for interpolating the wave function from coordinates in one arrangement to those in another and the fact that the time-dependent Schroedinger equation is an initial-value problem. The last feature makes possible a computationally viable and accurate procedure for changing from one arrangement's coordinates to another. In addition, the method allows the determination of S-matrix elements over a wide range of energies from a single wave-packet propagation. The method is illustrated by carrying out detailed calculations of inelastic and reactive scattering in the H + H2 system using the Liu-Siegbahn-Truhlar-Horowitz potential surface.
Document ID
19900056347
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Judson, Richard S.
(Houston Univ. TX, United States)
Kouri, Donald J.
(Houston, University TX, United States)
Neuhauser, Daniel
(Houston Univ. TX, United States)
Baer, Michael
(Israel Atomic Energy Commission, Soreq Nuclear Research Centre Yavne, United States)
Date Acquired
August 14, 2013
Publication Date
July 1, 1990
Publication Information
Publication: Physical Review A - Atomic, Molecular, and Optical Physics, 3rd Series
Volume: 42
ISSN: 1050-2947
Subject Category
Atomic And Molecular Physics
Accession Number
90A43402
Funding Number(s)
CONTRACT_GRANT: NAG2-503
Distribution Limits
Public
Copyright
Other

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