Can I read Ab initio direct dynamics studies of the hydrogen abstraction on the reaction of Cl with CHBrF2 on EtoBox?

Ab initio direct dynamics studies of the hydrogen abstraction on the reaction of Cl with CHBrF2 by Hui Zhang; Ze-sheng Li; Jing-yao Liu; Li Sheng; Chia-chung Sun is a Chemistry article available to read on EtoBox.

What is Ab initio direct dynamics studies of the hydrogen abstraction on the reaction of Cl with CHBrF2 about?

Ab initio direct dynamics methods have been used to study the hydrogen abstraction reaction of CHBrF 2 þ Cl ! CBrF 2 þ HCl. The optimized geometries and frequencies of the reactants, transition states and products are calculated at the BH&H -LYP/6-311G(d,p) level. The minimum energy path (MEP) are obtained by the intrinsic reaction coordinate theory at the same level, and the energies along the MEP are further refined at the QCISD(T)/6-311 þ G(2df,2p)(single-point) level. The rate constants are calculated by using the improved canonical variational transition state theory incorporating with small-curvature tunneling correction (ICVT/SCT) in the temperature range 200-500 K. The theoretical rate constants are quantitatively in agreement with available experimental values. For the title reaction, both the variational effect and the tunneling effect are small.

Who reads Ab initio direct dynamics studies of the hydrogen abstraction on the reaction of Cl with CHBrF2?

Author

Hui Zhang; Ze-sheng Li; Jing-yao Liu; Li Sheng; Chia-chung Sun

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2004

Language

EN

Field

Chemistry (Physical Sciences)