1. An ab initio study of the O(1D)+HCl reaction.
- Author
-
Hernandez, Maria Luz, Redondo, Carmen, Laganà, Antonio, Ochoa de Aspuru, Guillermo, Rosi, Marzio, and Sgamellotti, Antonio
- Subjects
POTENTIAL energy surfaces ,CHEMICAL reactions - Abstract
The potential energy surface of the O([SUP1]D)+HCl reaction has been calculated at an ab initio level. The calculated values have been fitted using a bond-order polynomial. On this potential energy surface quasiclassical trajectory calculations have been performed. These calculations reproduce most of the available experimental information better than the other existing potential energy surfaces. [ABSTRACT FROM AUTHOR]
- Published
- 1996
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