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

Michel Dupuis; William A. Lester

doi:10.1063/1.447248

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

Michel Dupuis, William A. Lester

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	4193-4195
Number of pages	3
Journal	The Journal of Chemical Physics
Volume	80
Issue number	9
DOIs	https://doi.org/10.1063/1.447248
Publication status	Published - 1984

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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.",

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AB - 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.

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