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Theoretical study on the reaction mechanism of NO and CO catalyzed by Rh atom

โœ Scribed by Qian-Qian Xu, Hua-Qing Yang, Chao Gao, Chang-Wei Hu


Book ID
120779458
Publisher
Springer
Year
2012
Tongue
English
Weight
839 KB
Volume
24
Category
Article
ISSN
1040-0400

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Theoretical study on the mechanism of th
โœ Jian-Jun Liu; Yi-Hong Ding; Yu-Guo Tao; Ji-Kang Feng; Chia-Chung Sun ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 852 KB

## Abstract The complex doublet potential energy surface of the CHClNO system, including 31 minimum isomers and 84 transition states, is investigated at the QCISD(T)/6โ€311G(d, p)//B3LYP/6โ€31G(d, p) level in order to explore the possible reaction mechanism of the singlet CHCl with NO. Various possib