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在密度泛函理论 B3LYP/6 -31 1 G*水平下 ,研究了 NH2 与 CH4的反应机理 .通过振动频率和内禀反应坐标 ( IRC)分析 ,对反应过渡态进行了确认 .在 QCISD( T) /6 -31 1 G*水平下进行了单点能计算 ,并进行了零点能校正 ,结果表明 ,反应 NH2 + CH4NH3 + CH3 是主要的反应通道 .
The reaction mechanism between NH2 and CH4 was studied at the B3LYP / 6 -31 1 G * level of density functional theory. The reaction transition states were confirmed by vibrational frequency and intrinsic reaction coordinate (IRC) analysis. In QCISD (T ) / 6 -31 1 G *. The results show that the reaction NH2 + CH4NH3 + CH3 is the main reaction channel.