Theoretical study of the oxidation mechanisms of excited P4Ox (x=1-3) and the anharmonic effect on the main reactions

The combustion mechanisms of excited P4OX(x = 1-3) have been systematically investigated using the transition state and Rice-Ramsperger-Kassel-Marcus theories. The anharmonic and harmonic rate constants are calculated using the Yao and Lin method for the main reactions in the oxidation mechanisms of excited P4OX (x = 1-3). The parameters of thermodynamic are also given. Generally speaking, the B-P4O is the main presence relative to the T-P4O and C-P4O. For the bimolecular reaction, the anharmonic effect is particularly obvious than the unimolecular reaction in the whole temperature range. For most of the reaction, the anharmonic effect is quite significant and cannot be neglected.

Automated summary

The combustion mechanisms of excited P4OX(x = 1-3) were investigated using transition state and Rice-Ramsperger-Kassel-Marcus theories. Anharmonic and harmonic rate constants were calculated for the main reactions in the oxidation mechanisms of excited P4OX (x = 1-3) using the Yao and Lin method. Thermodynamic parameters were also provided. Generally, B-P4O was the dominant product compared to T-P4O and C-P4O. The anharmonic effect was particularly significant in bimolecular reactions compared to unimolecular reactions across the entire temperature range, and the anharmonic effect was significant and should not be neglected for most reactions.