高师理科学刊2024，Vol.44Issue(4)：60-67,8.DOI:10.3969/j.issn.1007-9831.2024.04.011
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
摘要
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分类
数理科学引用本文复制引用
吕浩男,李瑞,桑纪群,刘晓军,任晓辉..ZnS分子激发态光谱性质的理论研究[J].高师理科学刊,2024,44(4):60-67,8.基金项目
黑龙江省平台开放课题(DWCGQKF202104) （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) （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）
