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Theoretical Study of the Reaction CH(X 2 Π) + NO(X 2 Π). I. Determination of Some Reaction Paths in the Lowest Triplet Potential Energy Surface

✍ Scribed by Marchand, N.; Jimeno, P.; Rayez, J. C.; Liotard, D.


Book ID
127225400
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
484 KB
Volume
101
Category
Article
ISSN
1089-5639

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The two lowest potential energy surfaces for C(3p)+ NO(2II) have been investigated. The stationary points were first located using CASSCF gradient calculations and the geometries reoptimized using complete active space second-order perturbation theory. Zero-point corrections have been included in th