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Theoretical characterization of the 5Π and 3Π potential energy surfaces for NH+O→N+OH

✍ Scribed by Walch, Stephen P.


Book ID
119976768
Publisher
American Institute of Physics
Year
1990
Tongue
English
Weight
641 KB
Volume
93
Category
Article
ISSN
0021-9606

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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