摘要
用密度泛函B31yp/6-311++g(d,p)方法对GeH~π±(n=0,1,2)分子离子的研究表明:GeH,Gell^+,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~Ⅱ(GeH),1~∑(GeH^+),3~∑(GeH^-),2~∑(GeH^2+)和2~Ⅱ(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’型势能函数的拟舍也是合适的;
A theoretical study on GeH^n±（n = 0,1,2） using density functional method （B31yp/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 H （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 en- ergy fuctions and energy levels for GeH^n± （n=0,1,2） are discussed.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2009年第5期803-808,共6页
Journal of Atomic and Molecular Physics
基金
西华大学人才培养基金(R0723314)
关键词
分子离子
密度泛函
势能函数
能级
molecular ions, density functional theory, potential energy function, energy level
