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用B3LYP/6 31 1 + +G 方法计算了CH2 CO与Cl多通道反应不同驻点的几何构型、振动频率和能量 ,通过振动模式分析来阐明反应物、过渡态、中间体和产物之间的关系 .确定了主要的反应通道和次要的反应通道 .提出了一种新的反应机理的研究方法 .
The geometry, vibrational frequencies and energies of different sites of CH2 CO and Cl multichannel reactions were calculated using the B3LYP / 6 31 1 + + G method. The vibrational modes were used to elucidate the relationship between reactants, transition states, intermediates and products The main reaction channel and the secondary reaction channel were determined, and a new research method of reaction mechanism was proposed.