Theoretical study on spectroscopic properties of excited states of ZnO molecule
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.
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