HgCl低激发电子态势能曲线和光谱性质理论  

Theoretical study on potential energy curves and spectroscopic properties of low-lying excited states of HgCl

作　　者：周琳 窦荣龙 桑纪群 艾瑞波[1] 李瑞[1,2] ZHOU Lin;DOU Ronglong;SANG Jiqun;AI Ruibo;LI Rui(School of Science,Qiqihar University,Qiqihar 161006,China;School of Teacher Education,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 [2]齐齐哈尔大学教师教育学院,黑龙江齐齐哈尔161006

出　　处：《高师理科学刊》2025年第3期41-46,65,共7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青年创新人才项目(135509217);齐齐哈尔大学学位与研究生教育教学改革研究项目(QUZLTS_CX2024014)。

摘　　要：应用多参考组态相互作用(MRCI+Q)的方法对HgCl分子能量最低的两条解离极限所对应的14个Λ-S态进行了精确的从头计算.根据计算得到的单点势能,绘制了HgCl分子的势能曲线(PECs).基于理论计算得到的本征能量,应用数值求解薛定谔方程得到了束缚态的光谱常数,与之前的实验结果吻合较好.同时计算了14个Λ-S态的电偶极矩(PDMs),绘制了电偶极矩随核间距变化的曲线,并讨论了其变化规律.此外,还计算了2^(2)Π与2^(2)Σ^(+)的自旋轨道耦合矩阵元素,通过分析电子态交点处的自旋轨道耦合矩阵元素绝对值的大小,阐明了电子态之间的相互作用.最后,分析了2^(2)Σ^(+)-X^(2)Σ^(+)和2^(2)Π-2^(2)Σ^(+)态的跃迁性质,包括跃迁偶极矩(TDMs),弗兰克康登因子(FCFs)和自发辐射寿命.The method of multi-reference configuration interaction(MRCI+Q)is used to accurately calculate 14Λ-S states corresponding to the two lowest dissociation limits of HgCl molecular energy.The potential energy curve(PECs)of HgCl molecule is drawn based on the calculated single point potential energy.Based on the eigenenergy obtained by theoretical calculation,the spectral constant of the bound state is obtained by solving the Schrodinger equation numerically,which is in good agreement with the experimental results.the permanent dipole moments(PDMs)of 14Λ-S states are calculated,and the variation curve of electric dipole moments with nuclear distance is drawn.In addition,the spin-orbit coupling matrix elements of 2^(2)Πand 2^(2)Σ^(+)are calculated,and the interaction between the electronic states is elucidated by analyzing the absolute values of the spin-orbit coupling matrix elements at the intersection of the electronic states.Finally,the transition properties of 2^(2)Σ^(+)-X^(2)Σ^(+)and 2^(2)Π-2^(2)Σ^(+)states are analyzed,including transition dipole moment(TDMs),Frank-Condon factor(FCFs)and spontaneous emission lifetime.

关 键 词：HgCl 势能曲线 光谱常数 跃迁偶极矩 

分 类 号：O561[理学—原子与分子物理]