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在B3LYP／6-311++G**上,氢原子和乙腈的反应被深入研究。经过零点能校正后能位面被作了出来。用振动模式分析充分研究了所有反应通道以阐明反应机理。由计算可以得出,碳加成通道是能量上最有利的,主要产物是HCN,CH4和C2H6。
The reaction of hydrogen atoms with acetonitrile at B3LYP / 6-311 ++ G ** has been studied further. After zero can be corrected after the plane was made out. Vibration mode analysis All the reaction channels were thoroughly studied to elucidate the reaction mechanism. From the calculations it can be concluded that the carbon addition channels are the most energetically favorable and the major products are HCN, CH4 and C2H6.