选用3种不同的密度泛函理论方法(B3LYP,BHLYP,BPW91),在全电子的双ζ加极化加弥散基组(DZP++)下,对Si_5H_4的所有结构进行了计算研究,结果发现Si_5H_4可能存在2种基态结构。对此,为了获得更精确的计算结果,我们在MP3/6-311++G(d,p)+ZPE的理论级别上,对这2种构型以及整个反应过程中的过渡态、中间体的异构化反应进行了动力学研究,并且对过渡态的振动模式以及各驻点的净电荷进行分析,确认了TS1和TS2的合理性,而且表明反应I为整个反应的控制步骤。 All the structures of Si_5H_4 were studied by using three different density functional theory (B3LYP, BHLYP, BPW91) and all-electron double-zeta-plus-diffuse group (DZP ++). It was found that Si_5H_4 There are two kinds of ground state structure. In this regard, in order to get more accurate calculation results, we in the theoretical level of MP3 / 6-311 ++ G (d, p) + ZPE, the two configurations and the transition state throughout the reaction process, the intermediate The kinetics of the isomerization reaction was also studied. The vibrational modes of the transition state and the net charge of each stationary site were also analyzed. The rationality of TS1 and TS2 was confirmed, and the reaction I was the control step of the whole reaction.