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Title: Theoretical studies on decomposition kinetics of CF3CF2O radical
Authors: Singh, Hari Ji
Mishra, Bhupesh Kumar
Keywords: Theoretical chemistry
Canonical transition state theory
Intrinsic reaction coordinates
Issue Date: Sep-2010
Publisher: CSIR
Abstract: The unimolecular decomposition reactions of CF3CF2O radical formed from hydrofluorocarbons, CF3CHF2 in the atmosphere has been investigated using ab initio quantum mechanical methods. Two most important channels of decomposition occurring via C-C bond scission and F-elimination have been considered. Energetics calculations have been performed at G2(MP2) and G2M(CC,MP2) level of theories. The calculations reveal that C-C bond scission is the dominant pathway during the decomposition of CF3CF2O radical. Transition states have been searched on the potential energy surface of the decomposition reactions involved. Intrinsic reaction coordinate calculations have also been made. The analysis shows that transition states smoothly connect the reactant and products. The thermal rate constants for the decomposition reactions involved are evaluated using Canonical transition state theory utilizing the ab initio data at 298 K and 1 atm pressure.
Description: 1167-1173
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.49A(09) [September 2010]

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