Reaction path dynamics and theoretical rate constants for the SiH3Cl+H→SiH2Cl+H2 reaction by ab initio direct dynamics method
✍ Scribed by Shen-Min Li; Xin Yu; Zhen-Feng Xu; Ze-Sheng Li; Chia-Chung Sun
- Book ID
- 114141321
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 178 KB
- Volume
- 540
- Category
- Article
- ISSN
- 0166-1280
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## Abstract A dual‐level direct dynamics method is employed to reveal the dynamical properties of the reaction of CHF~2~CF~2~OCH~3~ (HFE‐254pc) with Cl atoms. The optimized geometries and frequencies of the stationary points and the minimum energy path (MEP) are calculated at the B3LYP/6‐311G(d,p)
The multiple channel reaction H + CH(3)CH(2)Cl --> products has been studied by the ab initio direct dynamics method. The potential energy surface information is calculated at the MP2/6-311G(d,p) level of theory. The energies along the minimum energy path are further improved by single-point energy
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