中文摘要：

用高精度量子化学CCSD（T）方法,优化C_6H_6…AgCl复合物几何结构,发现两种可能存在的构型,其中较稳定的一种具有Cs对称性,Cl-Ag指向苯环碳-碳键中心,另一种具有C6v对称性,Cl-Ag指向苯环中心,它们的结合能分别为-93 k J/mol和-69 k J/mol,C_6H_6与AgCl的相互作用远大于C_6H_6与HCl的作用。SAPT对称匹配微扰理论能量分解分析结果显示,在C_6H_6与AgCl分子间的π…Ag相互作用中,诱导作用是主要的吸引作用,色散及静电作用的贡献较小,然而C_6H_6与HCl相互作用则是以静电和色散为主要的吸引作用。

英文摘要：

The geometry of the C_6H_6…AgCl complexes has been optimized by using the CCSD（ T） high level electronic correlation theory. We have found two probable equilibrium geometries of the C_6H_6…AgCl complexes.One is more stable with Cssymmetry structure. The AgCl molecule is located above C-C bond center of benzene.Another one is with C6 vsymmetry structure. The AgCl molecule is perpendicular to the center of the benzene ring.Their interaction energies are- 93 k J / mol and- 69 k J / mol,which showed the interaction between C_6H_6 and AgCl is stronger than that of C_6H_6 and HCl. The energy decomposition of symmetry-adapted perturbation theory（ SAPT） results show that inductive interaction is the primary attractive interaction on the C_6H_6 and AgCl,while electrostatic and dispersive interactions play a leading role in the C_6H_6 and HCl complex.