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The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O + H2 yields OH + HAccurate quantum mechanical dynamics calculations are reported for the reaction probabilities of O(3P) + H2 yields OH + H with zero total angular momentum on a single potential energy surface. The results show that the reactive flux is gated by quantized transition states up to the highest energy studied, which corresponds to a total energy of 1.90 eV. The quantized transition states are assigned and compared to vibrationally adiabatic barrier maxima; their widths and transmission coefficients are determined; and they are classified as variational, supernumerary of the first kind, and supernumerary of the second kind. Their effects on state-selected and state-to-state reactivity are discussed in detail.
Document ID
19930038217
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Chatfield, David C.
(NASA Ames Research Center Moffett Field, CA, United States)
Friedman, Ronald S.
(NASA Ames Research Center Moffett Field, CA, United States)
Lynch, Gillian C.
(NASA Ames Research Center Moffett Field, CA, United States)
Truhlar, Donald G.
(Minnesota Univ. Minneapolis, United States)
Schwenke, David W.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 16, 2013
Publication Date
January 1, 1993
Publication Information
Publication: Journal of Chemical Physics
Volume: 98
Issue: 1
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
93A22214
Distribution Limits
Public
Copyright
Other

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