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A computational investigation on the potential energy surface of thiosulfeno with O(3P) reaction

✍ Scribed by R. Bagherzadeh, Esmail Vessally, Moein Goodarzi


Book ID
120779504
Publisher
Springer
Year
2012
Tongue
English
Weight
412 KB
Volume
24
Category
Article
ISSN
1040-0400

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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