GeH2 分子的结构与势能函数

运用QCISD方法，在6-311++g（3df，3pd）基组下，对GeH2分子的结构进行优化，得到了它的平衡几何构型和力常数．GeH2分子的稳定结构为夹角91.8度的等腰三角形，基电子态为X1A1，平衡核间距是0.1594nm，离解能是5.98eV．应用多体项展式理论导出了基态GeH2分子的解析势能函数，其等值势能图准确再现了基态GeH2分子的结构特征．

The structures and the potential energy function of GeH2 molecule

Ab initio methods (QCISD) with the basis set 6-311 ++ g(3df, 3pd) have been used to optimize the structures of GeH_2 molecule. The stable structure is the isosceles triangle with the equilibrium nuclear distance R_(GeH)=0. 1594 nm and (＜) HGeH=91.8°, whose dissociation energy is 6.93 eV. For the ground state of GeH_2 ( X~1A_1),the analytic potential energy function has been derived by the many-body expansion theory, which is successfully described its configuration and the dissociation energy.