Electronic structure with dipole moment and ionicity calculations of the low-lying electronic states of ZnF molecule

Adiabatic potential energy curves of the 28 low-lying doublet and quartet electronic states in the representation 2s+1Λ(±) of the zinc monofluoride molecule are investigated using the complete active space self consistent field (CASSCF) with multi-reference configuration interaction MRCI method including single and double excitations with Davidson correction (+Q). The internuclear distance Re, the harmonic frequency e, the static and transition dipole moment µ, the rotational constant Be and the electronic transition energy with respect to the ground state Te are calculated for the bound states. The transition dipole moment between some doublet states are used to determine the Einstein spontaneous and induced emission coefficients as well as the spontaneous radiative lifetime, emission wavelength and oscillator strength. The ionicity and the equilibrium dissociation energy DE,e of the ground state are also computed. The comparison between the values of the present work and those available in the literature for several electronic states shows very good agreement. Twenty-three new electronic states have been studied in the present work for the first time.The accepted manuscript in pdf format is listed with the files at the bottom of this page. The presentation of the authors' names and (or) special characters in the title of the manuscript may differ slightly between what is listed on this page and what is listed in the pdf file of the accepted manuscript; that in the pdf file of the accepted manuscript is what was submitted by the author