基态H2S+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 H2S+
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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.Abstract: Upon quantum mechanics,the equililibrium geometry of H2,HS+ and H2S+ had been calculated on the computational levels of density functional theory(DFT) B3P86,B3LYP 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.
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