Ab initiomolecular dynamics study of the potential energy surface for the CH3Cl+F−reaction
✍ Scribed by Martina Mugnai; Gianni Cardini; Vincenzo Schettino
- Publisher
- Springer Milan
- Year
- 2004
- Weight
- 327 KB
- Volume
- 15
- Category
- Article
- ISSN
- 1120-6349
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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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## Abstract A direct ab initio dynamics method is used to investigate the hydrogen‐abstraction reaction CH~3~CHF~2~+Cl. One transition state is located for α‐H abstraction, and two are identified for β‐H abstraction. The potential‐energy surface (PES) is obtained at the G3(MP2)//MP2/6‐311G(d, p) le