Open AccessTheoretical study on the electronic structure and transition properties of excited state of ZnH molecule
Author(s) -
Zhao Shu-Tao,
Guiying Liang,
Rui Li,
Qinan Li,
Zhiguo Zhang,
Bing Yan
Publication year - 2017
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.66.063103
Subject(s) - dipole , excited state , atomic physics , transition dipole moment , physics , ionic bonding , scalar (mathematics) , molecular electronic transition , avoided crossing , potential energy , radiative transfer , moment (physics) , configuration interaction , diatomic molecule , molecule , quantum mechanics , ion , geometry , mathematics
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.