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Hydrogen atom abstraction from aldehydes - OH + H2CO and O + H2COThe essential features of the potential energy surfaces governing hydrogen abstraction from formaldehyde by oxygen atom and hydroxyl radical have been characterized with ab inito multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions. The results are consistent with a very small activation energy for the OH + H2CO reaction, and an activation energy of a few kcal/mol for the O + H2CO reaction. In the transition state structure of both systems, the attacking oxygen atom is nearly collinear with the attacked CH bond.
Document ID
19840059505
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Dupuis, M.
(California, University Lawrence Berkeley Laboratory, Berkeley, CA, United States)
Lester, W. A., Jr.
(California, University Berkeley, CA, United States)
Date Acquired
August 12, 2013
Publication Date
July 15, 1984
Publication Information
Publication: Journal of Chemical Physics
Volume: 81
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
84A42292
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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