基态H_2S^+的几何结构与势能函数的研究  

Study on geometric structure and potential energy function for the ground state of H_2S^+

作　　者：张焕君[1] 李俊玉[1] 

机构地区：[1]郑州轻工业学院技术物理系,河南郑州450002

出　　处：《郑州轻工业学院学报（自然科学版）》2014年第5期98-102,共5页Journal of Zhengzhou University of Light Industry:Natural Science

基　　金：河南省科技攻关项目(112102310655)

摘　　要：从量子力学出发,使用密度泛函理论B3LYP,B3P86方法和二次组态相关QCISD方法,在多种基组水平下,对H2,HS+和H2S+的结构进行优化,得到了其平衡几何构型、谐振频率和二阶力常数.采用最小二乘法拟合出H2,HS+基态分子离子的解析势能函数,并运用多体项展式理论推导出了基态H2S+离子的解析势能函数,势能面正确反映了其平衡构型特征.Upon quantum mechanics,the equililibrium geometry of H2,HS＋and H2S＋had been calculated on the computational levels of density functional theory（ DFT） B3P86,B3 LYP and QCISD. The possible electronic state and reasonable dissociation limit for the ground state of H2,HS＋and H2S＋molecule or ions were determined based on atomic and molecular reaction statics,and Murrell-Sorbie analytic potential energy function of H2 and HS＋molecule or ions had been derived through the least-square fitting to ab initio data. Similarly,the harmonic frequency had been calculated,and the analytic potential energy function of H2S＋ions had been derived using many-body expansion theory.

关 键 词：基态H2S+ 几何结构 势能函数 多体项展式理论 

分 类 号：O561.1[理学—原子与分子物理]