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
刘晓华 1刘雪婷 1曹思雨 1刘晓军 1赵阳1
作者信息
- 1. 齐齐哈尔大学 理学院,黑龙江 齐齐哈尔 161006
- 折叠
摘要
采用多参考组态相互作用(MRCI)的方法研究了SiTe分子的电子结构,获得18 个Λ-S态的势能曲线.基于势能曲线(PECs)通过数值积分方法获得电子态的光谱常数.计算SiTe分子的电偶极矩(PDMs)并分析电子组态的变化对电偶极矩的影响.此外,计算得到的势能曲线表明,11Π和13Π态与附近的5个电子态(13Σ+,13Δ,11Σ-,13Σ-,11Δ)在16 500～27 400 cm-1的能量区域内密集分布,邻近的电子态对13Π态有明显的扰动作用.通过11Π和13Π态的自旋-轨道耦合矩阵元,分析电子组态与自旋-轨道耦合矩阵元的关系.最后,计算了SiTe分子21Σ+-X1Σ+,13Π-13Δ,11Π-X1Σ+,13Π-13Σ-和13Σ+-13Π的跃迁偶极矩(TDM)以及11Π-X1Σ+和21Σ+-X1Σ+的辐射寿命.
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引用本文复制引用
基金项目
黑龙江省省属高校基本科研业务费专项(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)
出版年
2024
国家科技期刊平台
NSTL
万方数据