首页|SnS分子低激发态光谱性质理论研究

SnS分子低激发态光谱性质理论研究

扫码查看
应用多参考组态相互作用(MRCI)方法计算了硫化锡(SnS)分子的第一解离极限对应的18 个Λ-S态.计算时,Sn原子采用了包含ECP28MDF赝势的aug-cc-pwCVQWZ-PP基组,S原子采用aug-cc-pwCVQZ基组.根据计算得到的单点势能绘制了SnS分子的势能曲线(PECs).基于PECs,应用数值方法求解薛定谔方程,得到了束缚态的光谱常数,理论计算的结果与已有的实验结果吻合较好.计算了18个Λ-S态的永久偶极矩(PDMs),并讨论了其变化规律.此外,还计算了13∏,11∑-,11△,13∑-,13△,13∑+态的耦合矩阵元,通过分析耦合矩阵元阐明了电子态之间的相互作用.最后,分析了21∑+-X1∑+,11∏-X1∑+,11∏-11△,11∏-11∑-态的跃迁性质,包括跃迁偶极矩(TDMs),Franck-Condon因子(FCFs)和自发辐射寿命.
Theoretical study on spectroscopic properties of low-lying excited states of SnS molecule
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.

SnSpotential energy curvespectroscopic constanttransition dipole moment

张续文、闫爽、吕浩男、张存华、李瑞

展开 >

齐齐哈尔大学 理学院,黑龙江 齐齐哈尔 161006

齐齐哈尔大学 教师教育学院,黑龙江 齐齐哈尔 161006

SnS 势能曲线 光谱常数 跃迁偶极矩

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齐齐哈尔大学学位与研究生教育教学改革研究项目齐齐哈尔大学研究生创新科研项目

135509217JGXM_QUG_2022015QUZLTS_CX2023029

2024

高师理科学刊
齐齐哈尔大学

高师理科学刊

影响因子:0.351
ISSN:1007-9831
年,卷(期):2024.44(3)
  • 19