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Quantum chemical and kinetic study of the CCl 2 self-recombination reaction
(Elsevier, 2017-12)
The temperature and pressure dependencies of the rate constant of the recombination reaction CCl2 + CCl2 + M → C2Cl4 + M have been theoretically studied between 300 and 2000 K. Quantum-chemical calculations were employed ...
Quantum-chemical and kinetic study of the reactions of the ClSO2 radical with H, O, Cl, S, SCl and ClSO2 in the atmosphere of Venus
(Elsevier, 2018-09)
Rate constants for the reactions between the ClSO2 radical and H, O, Cl, S, SCl and ClSO2 were studied over the 150–700 K temperature range employing the statistical adiabatic channel model/classical trajectory approach ...
Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
(Elsevier, 2016-08)
A kinetic study of the gas phase reaction of the SF5 radical with the species F2, Cl2 and SF5 has been performed. Quantum chemical calculations employing the DFT methods B3LYP, BMK, MPWB1K, BB1K and M06-2X combined with ...