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Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisionsThe quantum mechanical problem of reactive or nonreactive scattering of atoms and molecules is formulated in terms of square-integrable basis sets with variational expressions for the reactance matrix. Several formulations involving expansions of the wave function (the Schwinger variational principle) or amplitude density (a generalization of the Newton variational principle), single-channel or multichannel distortion potentials, and primitive or contracted basis functions are presented and tested. The test results, for inelastic and reactive atom-diatom collisions, suggest that the methods may be useful for a variety of collision calculations and may allow the accurate quantal treatment of systems for which other available methods would be prohibitively expensive.
Document ID
19890041947
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Schwenke, David W. (NASA Ames Research Center Moffett Field, CA; Minnesota, University, Minneapolis, United States)
Haug, Kenneth (NASA Ames Research Center Moffett Field, CA, United States)
Zhao, Meishan (NASA Ames Research Center Moffett Field, CA, United States)
Truhlar, Donald G. (Minnesota, University Minneapolis, United States)
Sun, Yan (Houston, University TX, United States)
Date Acquired
August 14, 2013
Publication Date
January 1, 1988
Publication Information
Publication: Journal of Physical Chemistry
Volume: 92
ISSN: 0022-3654
Subject Category
NUCLEAR AND HIGH-ENERGY PHYSICS
Funding Number(s)
CONTRACT_GRANT: NSF CHE-86-00363
CONTRACT_GRANT: NSF CHE-86-17063
CONTRACT_GRANT: NSF CHE-83-17944
Distribution Limits
Public
Copyright
Other