๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Theoretical Study of Potential Energy Surface and Thermal Rate Constants for the C 6 H 5 + H 2 and C 6 H 6 + H Reactions

โœ Scribed by Mebel, A. M.; Lin, M. C.; Yu, T.; Morokuma, K.


Book ID
121693344
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
179 KB
Volume
101
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Theoretical study on the rate constants
โœ Li Sheng; Ze-Sheng Li; Jing-Yao Liu; Jing-Fa Xiao; Chia-Chung Sun ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 107 KB ๐Ÿ‘ 1 views

## Abstract The reaction C~2~H~5~ + HBr โ†’ C~2~H~6~ + Br has been theoretically studied over the temperature range from 200 to 1400 K. The electronic structure information is calculated at the BHLYP/6โ€311+G(d,p) and QCISD/6โ€31+G(d) levels. With the aid of intrinsic reaction coordinate theory, the mi