【摘要】 应用原子分子反应静力学原理导出ＬａＨ分子的电子状态和可能的离解极限，考虑相对论 紧致有效势ＲＣＥＰ （Ｒｅｌａｔｉｖｉｓｔｉｃ Ｃｏｍｐａｃｔ Ｅｆｆｅｃｔｉｖｅ Ｐｏｔｅｎｔｉａｌ）近似下，用 ＱＣＩＳＤ方法计算了 ＬａＨ分 子基态Ｘ^１∑^＋的平衡几何Ｒ_ｅ和离解能Ｄ_ｅ为２．１２５Ａ和２．６２３ｅＶ，并在计算出来的一系列单点势 能基础上，用正规方程组拟合Ｍｕｒｒｅｌｌ－Ｓｏｒｂｉｅ （Ｍ－Ｓ）势能函数，得到相应态的解析势能函数，由此 计算对应的光谱参数，其Ｂｅ、α_ｅ、ω_ｅ和ω_ｅχ_ｅ的理论值，分别为：３.７３３３、０.０７２３、１４６１.７３和２１.３８３ｃｍ^－１．更多还原

【Abstract】 The present work has derived the potential energy function for the ground state X¹∑⁺ of LaH in Murrell-Sorbie function form. In the first place, the electronic state and it’s reasonable dissociation limits are correctly determined based on Atomic and Molecular Reaction Statics （AMRS）, and then, using the relativistic compact effuctive potential （RCEP） for La, the equilibrium geometry and dissociation energy for LaH have been calculable by the QCISD method. The calculated results for R_e,D_e. B_e α_e ω_e and ω_eχ_e are 2.125A, 2.623eV, 3.7333 cm^-1, 0.0723 cm^-1, 1461.73 cm^-1 and 21.383cm^-1 respectively, which are in good agreement with experimental or calculated values in reference.更多还原