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
A direct ab-initio dynamics study on a gas phase SN2 reaction F−+CH3Cl → CH3F+Cl−: dynamics of near-collinear collision
✍ Scribed by Hiroto Tachikawa; Manabu Igarashi
- Book ID
- 108312823
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 164 KB
- Volume
- 303
- Category
- Article
- ISSN
- 0009-2614
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