ZnS分子激发态光谱性质的理论研究
Theoretical study on spectroscopic properties of excited states of ZnO molecule
吕浩男 1李瑞 2桑纪群 1刘晓军 1任晓辉1
作者信息
- 1. 齐齐哈尔大学理学院,黑龙江 齐齐哈尔 161006
- 2. 齐齐哈尔大学教师教育学院,黑龙江 齐齐哈尔 161006
- 折叠
摘要
采用考虑了戴维森修正的多参考组态相互作用(MRCI+Q)方法计算了 ZnS 分子能量最低的四条解离极限相关的18个Λ-S态的电子结构,并给出了势能曲线(PECs).计算中纳入了相对论效应和Zn原子 3d轨道的芯-价电子关联效应.通过求解一维径向Schrödinger方程,拟合出了一些典型束缚态的光谱常数,与之前的实验数据符合得很好.还计算了ZnS分子的永久偶极矩(PDMs),通过对PDMs的分析,阐明了ZnS分子中Zn原子与S原子的成键特性与分子极性.借助耦合矩阵元说明了电子态之间的扰动作用和预解离机制.最后,计算了1Σ+-1 Σ+和1Π-1Σ+态的跃迁偶极矩(TDMs)、Franck-Condon因子(FCFs)和振动能级信息以及自发辐射寿命.
Abstract
The electronic structures of 18 Λ-S states,which are related to the four lowest dissociation limits of ZnS molecular energy,have been calculated using the Davidson correction multi-reference configuration interaction(MRCI+Q)method,and the potential energy curves(PECs)have been provided.The calculation also takes into account the relativistic effect and core-valence electron correlation effect of 3d orbit of Zn atom.By solving the one-dimensional radial Schrodinger equation,fit the spectral constants of some typical bound states,which are in good agreement with previous experimental data.The permanent dipole moment(PDMs)of the ZnS molecule is also calculated.By analyzing the PDMs,the bonding characteristics and molecular polarity of Zn and S atoms in the ZnS molecule are clarified.Elucidate perturbations between electron states and mechanisms of predissociation by coupling matrix elements.Finally,the transition dipole moments of 1Σ+-1 Σ+ and 1Π-1 Σ+ states,as well as the Franck-Condon factor,vibration-level information,and spontaneous radiative lifetime are calculated.
关键词
ZnS/光谱常数/辐射寿命/多参考组态相互作用方法Key words
ZnS/spectroscopic constant/radiative lifetime/multi-reference configuration interaction method引用本文复制引用
基金项目
黑龙江省平台开放课题(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)
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)
出版年
2024
国家科技期刊平台
NSTL
万方数据