GeH~(n±)(n=0,1,2)的势能函数和光谱常数研究

摘要

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.%用密度泛函B3lyp/6-311++g(d,p)方法对GeH~(n±)(n=0,1,2)分子离子的研究表明:GeH,GeH~+,GeH~-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:~2∏(GeH),(~1∑(GeH~+)),~3∑(GeH~-),~2∑(GeH~(2+))和~2∏(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.