物理学报2017，Vol.66Issue(6)：76-86,11.DOI:10.7498/aps.66.063103
ZnH分子激发态的电子结构和跃迁性质的理论计算
Theoretical study on the electronic structure and transition properties of excited state of ZnH molecule
摘要
Abstract
The potential energy curves (PECs) associated with the lowest four dissociation limits, i.e., Zn(1Sg)+H(2Sg), Zn(3Pu)+H(2Sg), Zn+(2Sg)+H?(1Sg) and Zn(1Pu)+H(2Sg), are calculated by using a high-level configuration interaction method. The Davidson correction, scalar relativistic effect and spin-orbit coupling effect are taken into account in calculation. On the basis of our calculated PECs ofΛ-S and ? states, the spectroscopic constants including T e ,ωe ,ωeχe , B e and R e are evaluated by numerical solution of one-dimensional Schr?dinger equation. The computed spectroscopic constants are reasonably consistent with previous experimental results. The dipole moment curves of the 7Λ-S states are presented, and the influences of the variation of electronic configuration on the dipole moment and bonding property are discussed. The computational results reveal the ionic character of the C2Σ+ state. The variation of Λ-S component for ? state near the avoided crossing point is illuminated, which is used to explain the change of transition dipole moment (TDM) around the avoided crossing point. Based on the TDMs, Franck-Condon factors and the transition energies, the radiative lifetimes of v′ =0–2 vibrational levels of (2)1/2, (3)1/2, (4)1/2 and (1)3/2 states are predicted, which accord well with the available experimental values.关键词
ZnH/多参考组态相互作用方法/光谱常数/辐射寿命Key words
ZnH/multi-reference configuration interaction method/spectroscopic constant/radiative lifetime引用本文复制引用
赵书涛,梁桂颖,李瑞,李奇楠,张志国,闫冰..ZnH分子激发态的电子结构和跃迁性质的理论计算[J].物理学报,2017,66(6):76-86,11.基金项目
国家自然科学基金(批准号:11604052, 11404180, 11574114)、安徽省自然基金(批准号:1608085QA19)、黑龙江省自然基金(批准号:A2015010)、黑龙江省普通本科高等学校青年创新人才培养计划(批准号:2015095)和吉林省自然基金(批准号:20150101003JC)资助的课题. Project supported by the National Natural Science Foundation of China (Grant Nos. 11604052, 11404180, 11574114), the Natural Science Foundation of Anhui Province, China (Grant No. 1608085QA19), the Natural Science Foundation of Heilongjiang Province, China (Grant No. A2015010), the University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province, China (Grant No. 2015095), and the Natural Science Foundation of Jilin Province, China (Grant No. 20150101003JC). （批准号:11604052, 11404180, 11574114）
