高师理科学刊2024，Vol.44Issue(4)：54-59,6.DOI:10.3969/j.issn.1007-9831.2024.04.010
PbBr分子光谱性质的理论研究
Theoretical study of spectroscopic properties of PbBr molecule
摘要
Abstract
The electronic structure of PbBr molecules are calculated with the high-level multi-reference configuration interaction(MRCI)method.In order to ensure the accuracy of the calculation,Davidson correction(+Q)and core-valence(CV)electrons correlations effect are taken into account.Based on the calculated energies,potential energy curves(PECs)of 23 Λ-S states corresponding to the three lowest dissociation limits of PbBr molecule are plotted.According to the calculated potential energy curves,the spectroscopic constants of the bound states are calculated,and the calculated results are in good agreement with the previous results.The dipole moment(DMs)of Λ-S states are determined by configuration interaction method.In avoided crossing region,the DMs of Λ-S states shows abrupt change,which can be attributed to the changes in the electronic structure of these states.The main electron configuration components of 22Σ+,32Σ+and 42Π,52Π states are plotted with the variation of bond length.In addition,the transition properties between the ground statesX2Πand the first excited state12Σ+of the PbBr,including transition dipole moments(TDMs)and Frank-Condon factors(FCFs)were calculated.The results have a certain reference value for the subsequent experiments and theoretical studies on the electronic structure and spectral properties of PbBr molecules.关键词
PbBr/势能曲线/光谱常数/跃迁性质Key words
PbBr/potential energy curve/spectroscopic constant/transition property分类
数理科学引用本文复制引用
蔡雨桐,李瑞,桑纪群,刘晓军,任晓辉..PbBr分子光谱性质的理论研究[J].高师理科学刊,2024,44(4):54-59,6.基金项目
黑龙江省平台开放课题(DWCGQKF202104) （DWCGQKF202104）
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) （135509217）
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) （JGXM_QUG_2022015）
