Direct dynamics study of hydrogen abstraction using density functional theory: CF3CHFCF3+O(3P)→CF3CFCF3+OH reaction
✍ Scribed by Jing-Yao Liu; Ze-Sheng Li; Zhen-Wen Dai; Xu-Ri Huang; Chia-Chung Sun
- Book ID
- 108429352
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- English
- Weight
- 239 KB
- Volume
- 286
- Category
- Article
- ISSN
- 0301-0104
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📜 SIMILAR VOLUMES
Ab-initio computations at 298.15 K were made of the activation quantities AH\*, AS\*, and AG\* and of the reaction quantities AH r and AS r for is the transition state (TS). GAUSS-IAN92 was used and energies computed at a slightly modified Gaussian-2 level. Two potential surfaces for the TS had sym
The kinetics of the reactions O( 3 P) ϩ CF 2 "CCl 2 and O( 3 P) ϩ CF 3 CF "CF 2 were studied at room temperature in a discharge flow tube system. The overall rate constants based on the measured afterglow reactions were (3.10 Ϯ 0.40) ϫ 10 Ϫ13 and (3.00 Ϯ 0.60) ϫ 10 Ϫ14 cm 3 molecule Ϫ1 s Ϫ1 , respec