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Theoretical Kinetics Study of the Reactions Forming the ClCO Radical Cycle in the Middle Atmosphere of Venus
(Oldenbourg Verlag, 2015-10)
A quantum-chemistry and kinetics study of key chemical reactions involved in the ClCO radical cycle of the Venus atmosphere: Cl + CO + M → ClCO + M (1); ClCO + O2 + M → ClC(O)OO + M (2) and ClC(O)OO + Cl → CO2 + ClO + Cl ...
Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study
(Elsevier, 2014-10)
A SACM/CT study of the FC(O)O + FC(O)OO -> FC(O)OOO(O)CF,
FS(O2)O + FS(O2)OO -> FS(O2)OOO(O2)SF,
FC(O)OO + FS(O2)O -> FC(O)OOO(O2)SF and
FC(O)O + FS(O2)OO -> FC(O)OOO(O2)SF recombination reactions and their reverse ...
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 ...
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 ...
Role of the recombination channel in the reaction between the HO and HO2 radicals
(American Chemical Society, 2017-01)
The kinetics of the gas phase recombination reaction HO + HO2 + He ⇒ HOOOH + He has been studied between 200 and 600 K by using the SACM/CT model and the unimolecular rate theory. The molecular properties of HOOOH were ...
A theoretical study of the thermal stability of the FS(O2)OSO2 radical and the recombination kinetics with the FSO3 radical
(Elsevier, 2017-11)
The kinetics of the thermal reaction of FS(O2)OO(O2)SF with SO2 have been theoretically studied. Experimental investigations performed at 293–323 K indicate that the FSO3 radical, in equilibrium with the peroxide FS(O2)OO(O2)SF ...
Formation, thermal decomposition and atmospheric implications of the CF2(OH)CF2OONO2 and CF3CF2OONO2 peroxynitrates. A theoretical study
(Elsevier Science, 2017-02)
A SACM/CT study of the CF2(OH)CF2OO + NO2 → CF2(OH)CF2OONO2 and CF3CF2OO + NO2 → CF3CF2OONO2 recombination reactions and their reverse unimolecular decomposition process was performed. The electronic energy along the ...