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关于过渡金属Pd,Pt对C_2H_2的吸附和氢化实验研究前人已作了不少工作,但有关Pd,Pt与C_2H_2之间成键问题的理论研究还尚不多见。为了了解Pd,Pt d轨道对炔键的活化行为和成键特性,本文以MC_2H_2(M=Pd,Pt)为模型,用赝势计算方法,对Pd,Pt与C_2H_2键的相互作用进行了研究。一、计算方法由于重原子的内层轨道对形成分子贡献很小,内层电子的相对论效应极为严重。本文采用Ps—HONDO程序,选取Hay的有效核芯势和价轨道Gaussian基组,对重原子Pd和Pt进行了价电子从头计算,对C和H进行了全电子从头算.部分地消除重原子内层电子相对论效应所引起的误差。
Previous studies on the adsorption and hydrogenation of transition metal Pd and Pt to C_2H_2 have done a lot of work, but the theoretical research about the bonding between Pd, Pt and C_2H_2 is still rare. In order to understand the activation behavior and bonding characteristics of the alkyne bond in the Pd and Pt d orbitals, the interaction between Pd, Pt and C 2 H 2 bonds was studied by the calculation of the pseudopotential using MC_2H_2 (M = Pd, Pt) . First, the calculation method Because the heavy atoms of the inner orbit to contribute to the formation of small molecules, the inner electron relativistic effect is extremely serious. In this paper, Ps-HONDO program was used to select Hay’s effective core potential and valence-orbital Gaussian basis set for heavy atom Pd and Pt valence electron ab initio calculation of C and H all-electron ab initio partial elimination of heavy atoms The error caused by inner electron relativistic effect.