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Direct ab Initio Dynamics Study of the Reaction of the Hydrogen Atom with Formyl Chloride

✍ Scribed by Li, Qian Shu; Luo, Qiong


Book ID
126779796
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
128 KB
Volume
107
Category
Article
ISSN
1089-5639

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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

Ab initio direct dynamics studies on the
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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