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 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Hydrogen atom abstraction from aldehydes : OH+H2CO and O+H 2CO. / Dupuis, Michel; Lester, William A.
In: Journal of Chemical Physics, Vol. 81, No. 2, 1984, p. 847-850.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Hydrogen atom abstraction from aldehydes
T2 - OH+H2CO and O+H 2CO
AU - Dupuis, Michel
AU - Lester, William A.
PY - 1984
Y1 - 1984
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 - http://www.scopus.com/inward/record.url?scp=0000069937&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000069937&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0000069937
VL - 81
SP - 847
EP - 850
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 2
ER -