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

Michel Dupuis; William A. Lester

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

Michel Dupuis, William A. Lester

Pacific Northwest National Laboratory

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

25 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 language	English
Pages (from-to)	847-850
Number of pages	4
Journal	Journal of Chemical Physics
Volume	81
Issue number	2
Publication status	Published - 1984

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

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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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year = "1984",

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AU - Lester, William A.

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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.

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