GeO^(+)分子离子光谱性质的理论研究  

Theoretical study on the spectral properties of GeO^(+)molecular ions

作　　者：刘晓华[1] 闫爽 贾家梁 张健 LIU Xiaohua;YAN Shuang;JIA Jialiang;ZHANG Jian(School 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：《高师理科学刊》2025年第1期40-45,共6页Journal of Science of Teachers'College and University

基　　金：黑龙江省省属高等学校基本科研业务费科研项目(145409332);齐齐哈尔大学研究生创新科研项目(QUZLTS_CX2024015)。

摘　　要：采用多参考组态相互作用(MRCI)的方法对GeO^(+)分子离子第一解离极限Ge^(+)(^(2)P_(u))+O(^(3)P_(g))对应的12个Λ-S态进行从头计算,获得全部的势能曲线(PECs).通过求解一维径向薛定谔方程获得束缚态的光谱常数,与实验以及理论结果进行比较,吻合较好.同时,计算了Λ-S态对应的电偶极矩(DMs),分析了曲线随核间距变化的规律.通过自旋-轨道耦合矩阵元的数值对电子态密集交叉处的振动能级的扰动情况进行讨论.根据理论计算得到1^(2)Σ^(+)-X^(2)Π和2^(2)Π-X^(2)Π态间的跃迁偶极矩(TDMs)、弗兰克-康登因子(FCFs),同时拟合出了跃迁状态的自发辐射寿命.The 12 ∧-S states correlating to the first dissociation limit Ge^(+)(^(2)P_(u))+O(^(3)P_(g)) of GeO^(+)are calculated by using the multi-reference configuration interaction(MRCI)method,and all potential energy curves(PECs)are obtained.The spectroscopic constant of the bound state is obtained by solution of the one-dimensional radial Schrodinger equation of the bound state,which is in good agreement with the experimental and theoretical results.At the same time,the electric dipole moment(DMs)of the∧-S state is calculated,and the variation of the curve with the nuclear distance is analyzed.With the help of the calculated spin-orbit coupling matrix elements,the perturbation on the vibrational levels of crossing state are analyzed.The transition dipole moment(TDMs)and Frank-Condon factor(FCFs)between the 1^(2)Σ^(+)-X^(2)Π和2^(2)Π-X^(2)Πstates are calculated,and the radiative lifetime of the low-lying states is provided.

关 键 词：GeO^(+)分子离子 势能曲线 光谱常数 

分 类 号：O561[理学—原子与分子物理]