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中文摘要：
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。
英文摘要：
The reaction of atomic hydrogen with acetonitrile has been studied extensively at the B3LYP/6-311＋＋G^＊＊ level. The potential energy surface with zero-point energy correction is drawn. All reaction channels are fully investigated with the vibrational mode analysis to reveal the reaction mechanism. From the calculations, we conclude that the C-addition path is the most favorable and the major products are HCN, CH4 and C2H6.
同期刊论文项目
同项目期刊论文
A Theoretical Investigation on the Reaction Mechanism of the C8H10+· Side-Chain Decomposition Proces
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