2026-10-13T00:07:52Z https://www.scidb.cn/oai

10.57760/sciencedb.07354 2023-02-13T14:55:08Z

2023-02-13 Theoretical study on the kinetics of the CF3O + NO reaction doi:10.57760/sciencedb.07354 en The rate constant for the CF3O + NO reaction has been studied with the variable reaction coordinate transitionstate theory and multichannel RRKM calculation based on the potential energy surface obtained by the G3B3//UB3LYP/6-311 + G(3df) level of theory. The total rate constant was found to exhibit weak negative temperature dependence, in line with most experimental results. The formation of FNO + CF2O is dominant at ambient temperature. The branching ratio of FNO + CF2O accounts for 0.922-0.618 at T = 150-3000 K peaking around 400 K. When temperature rises, the FON + CF2O channel becomes more and more appreciable, the branching ratio of FON + CF2O accounts for 0.001-0.382 at T = 150-3000 K increasing with temperature. At room temperature, the total rate constant is almost independent of the pressure, in agreement with previous experimental result. GAS-PHASE REACTIONS; TEMPERATURE-DEPENDENCE; RATE CONSTANTS; NO; RADICALS; FTIR Xu Guohua Chu Yannan PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset http://www.doi.org/10.1016/j.comptc.2020.112861 Science Data Bank