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 +
A Strategy for the Regional Characterization of Potential Energy Surfaces
β Scribed by You-Hsing Yeh; William H. Fink
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 695 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0192-8651
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