Hydrogen atom abstraction from aldehydes: OH+H2CO and O+H 2CO

Michel Dupuis, William A. Lester

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

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+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.

Original languageEnglish
Pages (from-to)847-850
Number of pages4
JournalJournal of Chemical Physics
Volume81
Issue number2
Publication statusPublished - 1984

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aldehydes
Aldehydes
Hydrogen
oxygen atoms
hydrogen atoms
Activation energy
activation energy
Atoms
Potential energy surfaces
hydroxyl radicals
Wave functions
formaldehyde
Hydroxyl Radical
Formaldehyde
configuration interaction
Reactive Oxygen Species
potential energy
wave functions
methylidyne
Oxygen

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Hydrogen atom abstraction from aldehydes : OH+H2CO and O+H 2CO. / Dupuis, Michel; Lester, William A.

In: Journal of Chemical Physics, Vol. 81, No. 2, 1984, p. 847-850.

Research output: Contribution to journalArticle

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