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在RHF/Lanl2DZ水平从头算的基础上对蔡斯盐及相关Pt(II)配合物PtCl3(X2Y4)-(X=C,Si;Y=H,F)的成键特征进行了细致的分析.用能级位移算符逐步剔除分子片空轨道能级的方法代替分子片轨道冻结,使KSM能量分解的耦合项得以消除.能量分析结果表明,PtCl-3与C2H4成键是由σ供键,σ反馈键与π反馈键组成的,σ供键占主要地位,σ供键与π反馈键的强度比是2.14,σ反馈键的强度大约是π反馈键的一半.PtCl-3与C2F4成键是由σ供键与π反馈键组成的,π反馈键占主要地位,σ供键与π反馈键的强度比是0.80.PtCl-3与Si2H4成键是由σ供键与π反馈键组成的,σ供键与π反馈键的强度比是3.39,σ供键占绝对主要地位.
Based on the ab initio calculations at RHF / Lanl2DZ level, the bonding characteristics of Zeiss salt and Pt (II) complex PtCl3 (X2Y4) - (X = C, Si; Y = H, F) were carefully analyzed. The energy level shift operator is used to remove the energy level of the empty orbit of the molecular slice instead of freezing the molecular orbit, and the coupling term of KSM energy decomposition is eliminated. The energy analysis shows that the bond between PtCl-3 and C2H4 is provided by σ, σ feedback key and π feedback key, σ for key, σ for key and π feedback key intensity ratio is 2.14, σ feedback key strength is about half of π feedback key.PtCl-3 and C2F4 bond Is composed of σ and π feedback bonds, π feedback key occupies the main position, and the ratio of σ to bond and π feedback is 0.80.PtCl-3 and Si2H4 are composed of σ and π feedback bonds , σ for bond and π feedback bond strength ratio is 3.39, σ for the absolute dominant position in the key.