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

Michel Dupuis; William A. Lester

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	Journal of Chemical Physics
Volume	80
Issue number	9
Publication status	Published - 1984

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

Fingerprint Dive into the research topics of 'Hydrogen atom migration in the oxidation of aldehydes: O( 3P)+H2CO'. Together they form a unique fingerprint.

Cite this

@article{a79dbf9e759a4ba89354739a9656806c,

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

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.",

author = "Michel Dupuis and Lester, {William A.}",

year = "1984",

language = "English",

volume = "80",

pages = "4193--4195",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "9",

}

TY - JOUR

T1 - Hydrogen atom migration in the oxidation of aldehydes

T2 - O( 3P)+H2CO

AU - Dupuis, Michel

AU - Lester, William A.

PY - 1984

Y1 - 1984

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=36549104955&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36549104955&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:36549104955

VL - 80

SP - 4193

EP - 4195

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 9

ER -