Singlet and triplet potential energy surfaces for the CH₃O₂ with H reaction have been investigated computationally to propose the reaction mechanisms and possible products. On the singlet PES, addition-dissociation was located. At 3.65 Torr with He as bath gas, the formation of CH₂O + H₂O channel is dominated at the whole temperature range. Furthermore, the predicted rate constants for k_CH2O+H2O$k_{{\mathit{CH}}_{2}O+H_2\text{O}}$ at 298 K 3.65 Torr of He agree well with the available experimental values. The pathways on the triplet PES will not compete with the pathways on the singlet PES in kinetically.

中文翻译：

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甲基过氧自由基与氢原子反应的机理和动力学研究

已对CH ₃ O ₂与H反应的单重态和三重态势能面进行了计算研究，以提出反应机理和可能的产物。在单重态PES上，存在加成-解离。在He为浴气体的3.65 Torr下，CH ₂ O + H ₂ O通道的形成在整个温度范围内均占主导地位。此外，k _{CH 2 O + H 2 O}的预测速率常数${ķ}_{{\mathit{CH}}_{\mathrm{2个}}Ø+H_{\mathrm{2个}}\text{Ø}}$在298 K 3.65 Torr of He下，与现有实验值非常吻合。三重态PES上的途径在动力学上不会与单重态PES上的途径竞争。