NH3与MH(M=Li,Na)反应机理的密度泛函理论研究

采用密度泛函理论B3LYP方法研究了NH3与MH(M=Li,Na)的放氢反应机理，在6-311G(2d,2p)基组水平上对反应物、中间体、过渡态及产物进行了全几何参数优化，频率分析和内禀反应坐标(IRC)计算证实了中间体和过渡态的正确性和相互连接关系。计算结果表明，NH3与MH(M=Li,Na)的反应均为单通道的氢取代反应，反应生成LiNH2(NaNH2)与H2。

Theoretical Study on reaction between NH3 and LiH

The reaction mechanism between NH3 and LiH(NaH) has been investigated by a B3LYP method of density functional theory, while the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311G(2d,2p) level, Vibration analysis and intrinsic Reaction Coordinates (IRC) calculation at the same level have been applied to validate the connection of the stationary points. The results indicate that the reaction between NH3 and LiH(NaH) are single-channel hydrogen substitution reaction, the reaction products are LiNH2(NaNH2) and H2.