Dual-level direct dynamics calculations of deuterium kinetic isotope effects for the Cl(2P)+C2H6 abstraction reaction
β Scribed by O. Roberto-Neto; F. B. C. Machado
- Publisher
- Springer
- Year
- 2001
- Tongue
- English
- Weight
- 127 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1432-2234
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## Abstract The mechanisms of the reactions: CH~3~CFCl~2~ + Cl (R1) and CH~3~CF~2~Cl + Cl (R2) are studied over a wide temperature range (200β3000 K) using the dualβlevel direct dynamics method. The minimum energy path calculation is carried out at the MP2/6β311G(d,p) and B3LYP/6β311G(d,p) levels,
## Abstract By means of the dualβlevel direct dynamics method, the mechanisms of the reactions, CH~3~CF~2~Cl + OH β products (R1) and CH~3~CFCl~2~ + OH β products (R2), are studied over a wide temperature range 200β2000 K. The optimized geometries and frequencies of the stationary points are calcul