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Hydrogen atom migration in the oxidation of aldehydes - O(3P) + H2COAn ab initio study of hydrogen atom migration in methylenebis(oxy)H2CO2(3B2) to form triplet formic acid HCOOH (3A1) is reported. From HF, MCHF, and CI calculated energy barriers, the activation energy is estimated to be no less than 30 kcal/mol. It is concluded that the hydrogen migration channel is not accessible in recent room temperature experiments on the O(3P) + H2CO reaction.
Document ID
19840050378
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Dupuis, M.
(California Univ. Berkeley, CA, United States)
Lester, W. A., Jr.
(California, University Berkeley, CA, United States)
Date Acquired
August 11, 2013
Publication Date
May 1, 1984
Publication Information
Publication: Journal of Chemical Physics
Volume: 80
ISSN: 0021-9606
Subject Category
Chemistry And Materials (General)
Accession Number
84A33165
Funding Number(s)
CONTRACT_GRANT: NASA ORDER A-86130-B
CONTRACT_GRANT: DE-AC03-76SF-00098
Distribution Limits
Public
Copyright
Other

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