| Autor: |
Walch, Stephen P., Rohlfing, Celeste McMichael, Melius, Carl F., Bauschlicher, Charles W. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 5/15/1988, Vol. 88 Issue 10, p6273, 9p |
| Abstrakt: |
The potential energy surface for the reaction H+O2→HO[ATOTHER]@B|[/ATOTHER]2 →HO+O has been characterized in the vicinity of the minimum energy path using CASSCF/contracted CI calculations with a basis set which is triple zeta valence quality plus three sets of polarization functions. CASSCF/CI calculations were carried out along the CCI minimum energy path. The latter calculation shows essentially no barrier for addition of an H atom to O2, in agreement with predictions made in earlier studies. The potential surface for recombination of OH and O is complicated by a crossing, at rOO approx. 5.5a0, between the surface for electrostatic (OH dipole–O quadrupole) interaction and that for the formation of an O–O chemical bond. This surface crossing results in a small (approx. 0.5 kcal/mol) barrier. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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