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Theoretical characterization of the minimum energy path for the reaction H + O2 to HO2(asterisk) to HO + OThe potential energy surface for the H + O2 to HO2(asterisk) to HO + O reaction has been investigated in the region of the minimum energy path using CASSCF/contracted CI (CCI) calculations with a large basis set. The results show no barrier for the addition of an H atom to O2, in agreement with previous studies. A crossing between the surface for electrostatic (OH dipole-O quadrupole) interaction and that for the formation of an O-O chemical bond, at r(infinity) of about 5.5 a(0), results in a small (about 0.5 kcal/mol) barrier.
Document ID
19880053243
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Walch, Stephen P.
(Eloret Institute Sunnyvale, CA, United States)
Rohlfing, Celeste Mcmichael
(Eloret Corp. Sunnyvale, CA, United States)
Melius, Carl F.
(Sandia National Laboratories Livermore, CA, United States)
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 13, 2013
Publication Date
May 15, 1988
Publication Information
Publication: Journal of Chemical Physics
Volume: 88
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
88A40470
Funding Number(s)
CONTRACT_GRANT: NCC2-478
Distribution Limits
Public
Copyright
Other

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