关键词: 基态氧, 活化能, 氧化反应, 过渡态, 硅烯, 密度函数, 环硅氧烷P

The oxidation mechanisms of disilene (Si2H4) with triplet oxygen (3^O2) has been studied by using the density functional method (DFT) at B3LYP(full)/6-311+G^* level. A potential energies curve-crossing diagram was investigated for state correlation between triplet IM1(T1) and singlet IM2(S0). The energies and structures of intermediates, product and transition states were calculated, and activation energies were reported. Some transition states both to the reactant and the product direction in the reaction paths were examined by using the intrinsic reaction coordinate (IRC) method. The main reaction path channel was detected in the oxidation mechanism through 1,2-dioxetane intermediate.

Key words: ACTIVATION ENERGY, OXIDATION REACTION, TRANSITION STATE, SILYLENE, CYCLOSILOXANE P