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

Michel Dupuis; William A. Lester

doi:10.1063/1.447719

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

Michel Dupuis
, William A. Lester

Department of Chemical and Biological Engineering

University at Buffalo

University of California at Berkeley
United States Department of Energy

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

28 Scopus citations

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 language	English
Pages (from-to)	847-850
Number of pages	4
Journal	Journal of Chemical Physics
Volume	81
Issue number	2
DOIs	https://doi.org/10.1063/1.447719
State	Published - 1984

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title = "Hydrogen atom abstraction from aldehydes: OH+H2CO and O+H 2CO",

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.",

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T2 - OH+H2CO and O+H 2CO

AU - Dupuis, Michel

AU - Lester, William A.

PY - 1984

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N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0000069937

U2 - 10.1063/1.447719

DO - 10.1063/1.447719

M3 - Article

SN - 0021-9606

VL - 81

SP - 847

EP - 850

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 2

ER -

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

Abstract

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