高师理科学刊2024，Vol.44Issue(3)：63-70,8.DOI:10.3969/j.issn.1007-9831.2024.03.010
SnS分子低激发态光谱性质理论研究
Theoretical study on spectroscopic properties of low-lying excited states of SnS molecule
摘要
Abstract
The 18 Λ-S states corresponding to the first dissociation limit of SnS moleculeare calculated with multi-reference configuration interaction(MRCI)method.In the calculation,the aug-cc-pwCVQWZ-PP base with ECP28MDF pseudopotential is used for Sn atom,and the aug-cc-pwCVQZ base is used for S atom.The potential energy curves(PECs)of SnS molecule is drawn according to the calculated eigen-values.Based on the PECs,the spectroscopic constants of bound state are obtained by solving the Schrödinger equation.The calculated spectroscopic constants are in good agreement with previous experimental results.The permanent dipole moment(PDMs)of 18 Λ-S states is calculated,and its variation is discussed.In addition,the coupling matrix elements of13∏,11∑-,11△,13∑-,13△ and 1 3∑+are calculated,and the interaction between those electronic states is elucidated by analyzing the coupling matrix elements.Finally,the transition properties of 21∑+-X1∑+,11∏-X1∑+,11∏-11△,and11∏-11∑-transitionsare analyzed,including transition dipole moments(TDMs),Frank-Condon factors(FCFs)and radiative lifetimes.关键词
SnS/势能曲线/光谱常数/跃迁偶极矩Key words
SnS/potential energy curve/spectroscopic constant/transition dipole moment分类
数理科学引用本文复制引用
张续文,闫爽,吕浩男,张存华,李瑞..SnS分子低激发态光谱性质理论研究[J].高师理科学刊,2024,44(3):63-70,8.基金项目
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）
齐齐哈尔大学研究生创新科研项目(QUZLTS_CX2023029) （QUZLTS_CX2023029）
