Computational Studies of the Kinetics of the C + NO and O + CN Reactions
✍ Scribed by Andersson, Stefan; Marković, Nikola; Nyman, Gunnar
- Book ID
- 127247313
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 241 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract The reactants, products, and transition states of the CH~2~O + NO~2~ reaction on the ground electronic potential energy surface have been searched at both B3LYP/6−311+G(d,p) and MPW1PW91/6−311+G(3df,2p) levels of theory. The forward and reverse barriers are further improved by a modifie
## 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