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- W1916804414 abstract "In this work, the reaction mechanism and kinetics of Cl + CH 2 BrCH 2 Br → products are theoretically investigated for the first time. The optimized geometries and frequencies of all of the stationary points and selected points along the minimum-energy path for the three hydrogen abstraction channels and two bromine abstraction channels are calculated at the BH&H-LYP level with the 6-311G** basis set and the energy profiles are further calculated at the CCSD(T) level of theory. The rate constants are evaluated using the conventional transition-state theory, the canonical variational transition-state theory, and the canonical variational transition-state theory with a small-curvature tunneling correction over the temperature range 200–1000 K. The results show that reaction channel 3 is the primary channel and the calculated rate constants are in good agreement with available experimental values. The three-parameter Arrhenius expression for the total rate constants over 200–1000 K is provided." @default.
- W1916804414 created "2016-06-24" @default.
- W1916804414 creator A5080515781 @default.
- W1916804414 date "2013-11-01" @default.
- W1916804414 modified "2023-09-27" @default.
- W1916804414 title "Computational study on the reaction of atomic chlorine with 1,2-dibromoethane (CH<sub>2</sub>BrCH<sub>2</sub>Br)" @default.
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- W1916804414 doi "https://doi.org/10.1139/cjc-2013-0197" @default.
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