关键词: ZnH/
多参考组态相互作用方法/
光谱常数/
辐射寿命
English Abstract
Theoretical study on the electronic structure and transition properties of excited state of ZnH molecule
Zhao Shu-Tao1,2,Liang Gui-Ying2,
Li Rui3,
Li Qi-Nan3,
Zhang Zhi-Guo1,
Yan Bing2
1.School of Physics and Electronic Science, Fuyang Normal College, Fuyang 236037, China;
2.Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy(Jilin University), Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
3.Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China
Fund Project: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).Received Date:07 December 2016
Accepted Date:23 January 2017
Published Online:05 March 2017
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 of -S and states, the spectroscopic constants including Te, e, ee, Be and Re are evaluated by numerical solution of one-dimensional Schrdinger equation. The computed spectroscopic constants are reasonably consistent with previous experimental results. The dipole moment curves of the 7 -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 C2+ state. The variation of -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.
Keywords: ZnH/
multi-reference configuration interaction method/
spectroscopic constant/
radiative lifetime
