Anharmonic effect of the decomposition reaction of the CF3CCl2O radical

作者：Li, Qian; Xia, Wenwen; Yao, Li^*; Shao, Ying

来源：Canadian Journal of Chemistry, 2012, 90(2): 186-194.

DOI：10.1139/V11-137

• anharmonic effect
• unimolecular reaction
• rate constant
• YL method

The rate constant of the unimolecular decomposition reaction of the CF3CCl2O radical was calculated by using the method proposed by Yao and Lin (YL method). Two important channels of decomposition occurring via C-C and C-Cl bond scission were investigated. The results show that C-Cl bond scission is the dominant channel during the decomposition of the CF3CCl2O radical. Especially, the reasonable anharmonic effect on the decomposition reaction was investigated. The results show that the harmonic rate constants are higher than those of the anharmonic case in both microcanonical and canonical systems. The anharmonic effect is more evident with increasing energy.

• 出版日期2012-2
• 单位大连海事大学