Complete active space SCF/intemally contracted configuration interaction calculations using large atomic natural orbital basis sets are reported for CHS + Oz. Two potential energy surfaces are found to be important in the CH, + O2 reaction. In C. symmetry, the lower zA" surface correlates with CHs +
Features of the potential energy surface for the CH3 + O2 reaction channels
β Scribed by E. Sicilia; F.P. Di Maio; N. Russo
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 382 KB
- Volume
- 225
- Category
- Article
- ISSN
- 0009-2614
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