Density functional (B3PW91) method with relativistic effective core potential (RECP) has been used to optimize the structure of ScH+ and ScH2+ molecule ions, whose equilibrium nuclear distance, dissociation energies spectral constants and harmonic frequencies have been obtained. The Murrell-Sorbie potential energy function of ScH+ molecule ions has been derived to be fitted to ab initio data through the least square fitting, and the potential energy function of ScH2+ molecule ions is driven by many-body expansion theory. The potential energy surface precisely represents the equilibrium structure of ScH2+ (C2v) structure. The static state of reactive potential energy surface is also discussed according to the potential energy function contours, and the structure of the ScH2+ molecule ions has been also explained by the hybrid orbital theory.%本文利用相对论有效原子实势(RECP)和密度泛函(B3PW91)的方法对ScH+和ScH2+分子离子的结构进行了优化,得到了它们的平衡几何构型和谐振频率.采用最小二乘法拟合出ScH+分子离子的Murrell-Sorbie势能函数,在此基础上,推导出光谱数据和力常数,并通过多体展式理论导出ScH2+分子离子的势能函数,其等值势能面图准确地再现了ScH<,2<+分子离子的结构特征和离解能,由此讨论了反映势能面的静态特征,并利用杂化轨道理论解释了ScH2+分子离子的结构.
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