Theoretical characterization of the potential energy surface for H+O2→HO*2→HO+O. II. The potential for H atom exchange in HO2
- 15 August 1989
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 91 (4), 2373-2375
- https://doi.org/10.1063/1.457047
Abstract
The results of CASSCF/multireference contracted CI calculations with large ANO basis sets are presented for the exchange region of the HO2 potential energy surface. The saddle point for H atom exchange is ≊13 kcal/mol below the energy of H+O2; therefore, this region of the surface will be accessible during H+O2 recombination and metathesis reactions.Keywords
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