LAUSR

Abstract The rate constant for the CF3O + NO reaction has been studied with the variable reaction coordinate transition-state 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.