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A new diabatic representation of the coupled potential energy surfaces for Na(3p P-2) + H2 yields Na(3s S-2) + H2 or NaH + HA diabatic representation is presented of the coupled potential-energy surfaces for Na(3p P-2) + H2 yields Na (3s S-2) + H2 or NaH + H. The representation is designed to yield, upon diagonalization, realistic values for the two lowest energy adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the three-body interaction region. It is economical to evaluate and portable. It is suitable for dynamics calculations on both the quenching process and the electronically nonadiabatic chemical reaction.
Document ID
19920043843
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Halvick, Philippe
(NASA Headquarters Washington, DC United States)
Truhlar, Donald G.
(Minnesota, University Minneapolis, United States)
Date Acquired
August 15, 2013
Publication Date
February 15, 1992
Publication Information
Publication: Journal of Chemical Physics
Volume: 96
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
92A26467
Distribution Limits
Public
Copyright
Other

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