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Theoretical study on the kinetics of the CF3O + NO reaction
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Description
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.
Keywords:
- GAS-PHASE REACTIONS
- TEMPERATURE-DEPENDENCE
- RATE CONSTANTS
- NO
- RADICALS
- FTIR
Subject:
- Chemical
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- ychu@aiofm.ac.cn
- 397.00 KB
- 1
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- Version 1 published online2023-02-13 06:55:08 GMT+8
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