Hydrogen atom abstraction from aldehydes: OH+H/sub 2/CO and O+H/sub 2/CO

Journal Article · Sun Jul 15 04:00:00 EDT 1984 · J. Chem. Phys.; (United States)

OSTI ID:6753591

Dupuis, M; Lester, Jr, W A

The essential features of the potential energy surfaces governing hydrogen abstraction from formaldehyde by oxygen atom and hydroxyl radical have been characterized with ab initio multiconfiguration Hartree--Fock (MCHF) and configuration interaction (CI) wave functions. The results are consistent with a very small activation energy for the OH+H/sub 2/CO reaction, and an activation energy of a few kcal/mol for the O+H/sub 2/CO reaction. In the transition state structure of both systems the attacking oxygen atom is nearly collinear with the attacked CH bond.

• Research Organization: Materials and Molecular Research Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6753591
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 81:2; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ALDEHYDES
CHEMICAL REACTIONS
CONFIGURATION INTERACTION
ELEMENTS
ENERGY
FORMALDEHYDE
FUNCTIONS
HYDROXYL RADICALS
NONMETALS
ORGANIC COMPOUNDS
OXYGEN
POTENTIAL ENERGY
RADICALS
WAVE FUNCTIONS