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A Theoretical Study on the Potential Energy Surface of the 3 C 2 + NO Reaction

✍ Scribed by Wei, Zhi-Gang; Huang, Xu-Ri; Zhang, Shao-Wen; Sun, Yan-Bo; Qian, Hu-Jun; Sun, Chia-Chung

Book ID
127174142
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
198 KB
Volume
108
Category
Article
ISSN
1089-5639

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A theoretical investigation of the two lowest potential energy surfaces for the reaction C(3P)+NO (2Ξ )
✍ B. Joakim Persson; BjΓΆrn O. Roos; Margaret Simonson πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 570 KB

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