Si_2H_4^+→Si_2H_2^++H_2小分子反应的理论研究

Theoretical Study on the Reaction of Small Molecule Si_2H_4^+→Si_2H_2^++H_2

在UHF/6-31G(d)水平上,优化了Si2H4+→Si2H2++H2小分子反应的反应物、产物及其过渡态的几何构型。同时用高斯计算程序,得到了该反应的内禀反应坐标(IRC),从而确定了反应的具体路径,并得到了该反应的活化能。最后运用对Mulliken电荷分布的方法确定了反应物和产物中的电荷分布特点。

The structures of reactant,product and transition state of Si2H＋4→Si2H＋2＋H2 are gained using the method of UHF/6-31G（d）.With the Gaussian 03W,the intrinsic reaction coordinate is got,and determine the specific reaction path and activation energy.At last the distributing characters of charges in reactant and product is determined by analyzing the distribution of Mulliken charge.