## 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 (200–3000 K) using the dual‐level direct dynamics method. The minimum energy path calculation is carried out at the MP2/6‐311G(d,p) and B3LYP/6‐311G(d,p) levels,
✦ LIBER ✦
Dynamics of hydrogen fluoride elimination from halogenated hydrocarbons. A classical trajectory study of CH3CF3 decomposition
✍ Scribed by R.M. Benito; J. Santamaría
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 555 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0009-2614
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## Abstract By means of the dual‐level direct dynamics method, the mechanisms of the reactions, CH~3~CF~2~Cl + OH → products (R1) and CH~3~CFCl~2~ + OH → products (R2), are studied over a wide temperature range 200–2000 K. The optimized geometries and frequencies of the stationary points are calcul