GeHn±(n=0,1,2)的势能函数和光谱常数研究

用密度泛函B3lyp/6-311++g(d,p)方法对 分子离子进行理论研究。结果表明：GeH，GeH+，GeH-1均能稳定存在，GeH+2和GeH-2有亚稳定态存在，其基态电子态分别是: 2Π(GeH)，1Σ(GeH+)，3Σ(GeH-)，2Σ(GeH+2)和2Π(GeH-2)，GeH+2和GeH-2的势能函数呈明显的‘火山态’型，导出了相应的分子离子的解析势能函数、光谱数据和力常数，比较了四参数、八参数Murrell-Sorbie势和Zhu-Wang势对不稳定分子势能函数的拟合情况，指出了用八参数Murrell-Sorbie势对‘火山态’型势能函数的拟合也是合适的；同时讨论了电荷对势能函数和能级的影响。

The effect of charge on the potential energy function and energy level for

A theoretical study on GeH~(n±)(n=0,1,2) using density functional method (B3lyp/6-311++g(d,p)) show that GeH,GeH~+,and GeH~- are stable;GeH~(2±) are meta-stable.Their electronic states of ground state are ~2∏(GeH),~1∑(GeH~+),~3∑(GeH~-),~2∑(GeH~(2+)) and ~2∏(GeH~(2-)),Obviously,the energy curves of GeH~(2±) have both minimum and maximum,which are so-call "energy trapped" molecule.Murrell-Sorbie functions with Four-and Eight-parameters and Zhu-Wang potential have been used to fit the energy curves which have both minimum and maximum,the results show that,Eight-parameters Murrell-Sorbie function can fit the curves well.At the same time,the effect of charge on the potential energy fuctions and energy levels for GeH~(n±)(n=0,1,2) are discussed.