PbI分子光谱性质的理论研究  

Theoretical study on spectroscopic properties of PbI

作　　者：王远新 艾瑞波[1] 李奇楠[1,2] 桑纪群 李瑞 WANG Yuanxin;AI Ruibo;LI Qinan;SANG Jiqun;LI Rui(School of Science,Qiqihar University,Qiqihar 161006,China;Suihua University,Suihua 152061,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]绥化学院,黑龙江绥化152061 [3]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》2024年第12期50-55,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(145309621);齐齐哈尔大学研究生创新科研项目(QUZLTS_CX2023029);齐齐哈尔大学学位与研究生教育教学改革研究项目(JGXM-QUG-2022015);齐齐哈尔大学大学生创新创业训练计划项目(x202310232147x)。

摘　　要：研究卤化铅分子有助于探索高Z元素分子的微观结构,对于理解高Z元素分子的能级结构和光谱性质具有重要意义.利用高精度的多参考组态相互作用方法(MRCI)对PbI分子体系的3个解离极限对应的23个Λ-S态进行研究.为了保证计算精度,减小误差,在计算中同时考虑内壳层-价壳层电子关联效应(CV)和戴维森修正(+Q).根据理论计算得到的本征能量,绘制出PbI分子最低3个解离极限对应的23个Λ-S态的势能曲线(PECs),计算了束缚态的光谱常数,计算结果与之前的研究结果吻合较好.此外,还计算了23个Λ-S态的电偶极矩(DMs),并讨论了电偶极矩的变化规律.基于理论计算得到的激发态到基态之间的跃迁偶极矩(TDMs),电子态之间的弗兰克康登因子(FCFs),计算了束缚激发态的辐射寿命.The study of lead halide molecules is not only helpful to explore the microstructure of high Z element molecules,but also plays an important role in understanding the energy level structure and spectral properties of high Zelement molecules.Therefore,all 23 A-S states corresponding to the three dissociation limits of PbI molecular system are studied in detail by using high-precision multi-reference configuration interaction method(MRCI).In order to ensure the accuracy and reduce the calculation error,the inner shell-valence shell electron correlation effect(CV)and Davidson correction(+Q)are considered in the calculation.According to the theoretically calculated value of the eigen-energy,the potential energy curves(PECs)of 23 A-S states corresponding to the lowest three dissociations limits of the PbI molecule are drawn,and the spectral constants of the bound states are calculated.The calculation results are in good agreement with some previous studies.In addition,the electric dipole moment(DMs)of the 23 A-S states are calculated,and the variations of DMs are discussed.The transition dipole moment(TDMs)between the excited state and the ground state,the Frank Condon factor(FCFs)between these electronic states,and the radiative lifetime of the bound excited state are calculated.

关 键 词：PbI分子 势能曲线 光谱常数 辐射寿命 

分 类 号：O561[理学—原子与分子物理]