Hydrogen atom migration in the oxidation of aldehydes: O( 3P)+H2CO

Michel Dupuis, William A. Lester

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

We report an ab initio study of hydrogen atom migration in methylenebis(oxy)H2CO2(3P2) to form triplet formic acid HCOOH (3A1). From HF, MCHF, and CI calculated energy barriers, we estimate the activation energy to be no less than 30 kcal/mol. We conclude that the hydrogen migration channel is not accessible in recent room temperature experiments on the O(3P)+H2CO reaction.

Original languageEnglish
Pages (from-to)4193-4195
Number of pages3
JournalJournal of Chemical Physics
Volume80
Issue number9
Publication statusPublished - 1984

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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