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Theoretical characterization of the potential energy surface for the reversible reaction H + O2 yields HO2(asterisk) yields OH + O. III - Computed points to define a global potential energy surfaceComputed energies and geometries are reported which, combined with previously published calculations, permit a global representation of the potential energy surface for the reaction H + O2 yields HO2(asterisk) yields OH + O. These new calculations characterize the potential energy surface (PES) for all H atom angles of approach to O2 and for the region of the inner repulsive wall. The region of the T-shaped H-O2 exchange saddle point is connected with the constrained energy minimum (CEM) path, and a new collinear H-O2 exchange saddle point is characterized which lies only 9 kcal/mol above the H + O2 asymptote. A vibrational analysis which utilizes local cubic and quartic polynomial representations of the PES along the CEM path has been carried out. Optimal geometries, energies, and harmonic frequencies are reported along with anharmonic analyses for the O2 and OH asymptotes and for the HO2 minimum region of the PES.
Document ID
19910053566
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Walch, Stephen P.
(NASA Ames Research Center Moffett Field; Eloret Institute, Palo Alto, CA, United States)
Duchovic, Ronald J.
(Eloret Institute Palo Alto, CA, United States)
Date Acquired
August 15, 2013
Publication Date
June 1, 1991
Publication Information
Publication: Journal of Chemical Physics
Volume: 94
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
91A38189
Funding Number(s)
CONTRACT_GRANT: NCC2-512
CONTRACT_GRANT: NCC2-478
Distribution Limits
Public
Copyright
Other

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