高师理科学刊2024，Vol.44Issue(5)：56-61,81,7.DOI:10.3969/j.issn.1007-9831.2024.05.011
SiTe分子激发态光谱性质的理论研究
Theoretical study on the spectral properties of SiTe molecule excited states
摘要
Abstract
The electronic structure of SiTe molecules is studied by multi-reference configuration interaction(MRCI)method,and the potential energy curves of 18 Λ-S states are obtained.The spectroscopic constants of electronic states are obtained by numerical integration method based on potential energy curve(PECs).The electric dipole moment(PDMs)of SiTe molecule was calculated and the effect of the change of electronic configuration on the PDMS was analyzed.In addition,the calculated potential energy curve shows that the 1 1Π and 1 3Π states and the five nearby electron states(13Σ+,13Δ,11Σ-,13Σ-,11Δ)are densely distributed in the energy region of 16 500～27 400 cm-1,and the neighboring electron states have a significant perturbation effect on the 13Π state.The relationship between electron configuration and the spin-orbit coupling1 matrix elements of 11Π and 13 Π and states is analyzed.Finally,the transition dipole moment(TDM)of 21Σ+-X1Σ+,13Π-13Δ,11Π-X1Σ+,13Π-13Σ-and 13Σ+-13Π and the radiation lifetimes of 11Π-X1Σ+and 21Σ+-X1Σ+are calculated.关键词
势能曲线/光谱常数/电子组态/辐射寿命Key words
potential energy curve/spectroscopic constants/electronic configuration/radiative lifetimes分类
数理科学引用本文复制引用
刘晓华,刘雪婷,曹思雨,刘晓军,赵阳..SiTe分子激发态光谱性质的理论研究[J].高师理科学刊,2024,44(5):56-61,81,7.基金项目
黑龙江省省属高等学校基本科研业务费科研项目(145109309) （145109309）
齐齐哈尔大学学位与研究生教育教学改革研究项目(JGXM_QUG_2020022) （JGXM_QUG_2020022）
