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Quantum Chemical and Theoretical Kinetics Study of the O( 3 P) + C 2 H 2 Reaction: A Multistate Process †

✍ Scribed by Nguyen, Thanh Lam; Vereecken, Luc; Peeters, Jozef


Book ID
126837263
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
310 KB
Volume
110
Category
Article
ISSN
1089-5639

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Theoretical and kinetic study of the H +
✍ Jingyu Sun; Yizhen Tang; Hao Sun; Xiujuan Jia; Xiumei Pan; Rongshun Wang 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 374 KB 👁 2 views

## Abstract The reaction of H radical with C~2~H~5~CN has been studied using various quantum chemistry methods. The geometries were optimized at the B3LYP/6‐311+G(d,p) and B3LYP/6‐311++G(2d,2p) levels. The single‐point energies were calculated using G3 and BMC‐CCSD methods based on B3LYP/6‐311++G(2