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在MP2/aug-cc-pvtz水平上对SiH4…Y(Y=He,Ne,Ar,Kr)复合物势能面上的4个构型进行优化,探讨了SiH4…Y(Y=Ar,Kr)复合物体系中的蓝移氢键结构和电子性质.含基组重叠误差(BSSE)校正的分子间相互作用能的相对大小可以判断复合物的相对稳定性递增顺序为:SiH4…He→SiH4…Ne→SiH4…Ar≈SiH4…Kr.且SiH4与Y(Y=He,Ne)体系之间的相互作用可归属为van der Waals力,而SiH4与Y(Y=Ar,Kr)之间的相互作用属弱氢键.NBO及电子行为分显示,SiH4…Y(Y=Ar,Kr)氢键复合物是一种非静电性质的弱氢键作用.另外,对各复合物中相关键鞍点处的电子密度拓扑性质分析也表明复合物中均存在非静电性质的分子间弱相互作用.
The four configurations on the potential surface of SiH4 ... Y (Y = He, Ne, Ar, Kr) complex are optimized at MP2 / aug-cc-pvtz level and the effects of SiH4 ... Y (Y = Ar, Kr) The blue shift hydrogen bond structure and electronic properties in the complex system.The relative sizes of the intermolecular interaction energies with BSSE correction can determine the relative stability of the complexes in ascending order: SiH4 ... He → SiH4 ... Ne → SiH4 ... Ar≈SiH4 ... Kr, and the interaction between the SiH4 and Y (Y = He, Ne) systems can be attributed to the van der Waals forces while the interaction between SiH4 and Y (Y = Ar, Kr) The effect of hydrogen bond is a weak hydrogen bond.NNB and electronic behavior points show that SiH4 ... Y (Y = Ar, Kr) hydrogen bond complex is a non-electrostatic weak hydrogen bonding role.In addition, The analysis of the topological properties of the electron density also shows that there are non-electrostatic intermolecular weak interactions in the complex.