GeH分子电子态的理论研究  

Theoretical Investigation on the Electronic State of GeH Molecule

作　　者：徐林轩 刘鑫鹏 罗旺[1] 李瑞[1] XU Linxuan;LIU Xinpeng;LUO Wang;LI Rui(College of Science,Qiqihar University,Qiqihar 161006,China)

机构地区：[1]齐齐哈尔大学理学院,黑龙江齐齐哈尔161006

出　　处：《大学物理实验》2021年第4期21-24,28,共5页Physical Experiment of College

基　　金：齐齐哈尔大学学位与研究生教育教学改革研究项目(JGXM_QUG_2019011)。

摘　　要：应用多参考组态相互作用(MRCI)方法,对GeH分子的最低三个解离极限对应的8个Λ-S态的光谱性质开展理论研究。本工作中引入了标量相对论效应和Ge原子3d轨道的电子关联效应以及Davidson校正。解离极限之间能量差的理论计算值与实验结果有很好的一致性。计算了束缚态X^(2)Π、a^(4)Σ^(-)、A^(2)Δ和2^(2)Σ^(+)的光谱常数,并给出在核间距平衡位置R_(e)=1.55Å处的主要电子组态。求解一维核运动的Schrödinger方程,得到几个束缚态的振动能级信息,以及a^(4)Σ--X^(2)Π、A^(2)Δ-X^(2)Π和2^(2)Σ^(+)-X^(2)Π的Franck-Condon因子。The 8Λ-S states corresponding to the lowest three dissociation limits of GeH are studied by the multi reference configuration interaction method with Davidson modification(MRCI+Q).In the calculation,correlation effect of 3d electrons of Ge atom and scalar relativistic effect of GeH are considered.The calculated energy gaps between different dissociation limits are in good agreement with the experimental results.The spectroscopic constants of bound states X^(2)Π,a^(4)Σ^(-),A^(2)Δand 2^(2)Σ^(+)are calculated,and dominant electronic configurations at the equilibrium position R_(e)=1.55Åare given.Solving the Schrödinger equation of one-dimensional nuclear motion,the vibrational energy levels of several bound states and the Franck-Condon factors of a^(4)Σ^(-)-X^(2)Π,A^(2)Δ-X^(2)Πand 2^(2)Σ^(+)-X^(2)Πare obtained.

关 键 词：MRCI+Q 光谱常数 振动能级 FRANCK-CONDON因子 

分 类 号：O561.3[理学—原子与分子物理]