Theoretical electronic structure with dipole moment and rovibrational calculation of the low-lying electronic states of the HgF molecule

Abstract

With the lack of evitable data about the electronic structure of the low-lying states of the HgF molecule unlike its counter parts of mercury monohalides, spectroscopic study of eighteen low-lying doublet and quartet electronic states in the representation 2s+1Λ(+\\-) of this molecule is conducted. Adiabatic potential energy curves of those states are investigated using the complete active space self consistent field (CASSCF) calculation with multi-reference configuration interaction (MRCI) method including single and double excitations with Davidson correction (+Q). The spectroscopic constants as Re, ωe, ωexe, Be, αe, Te and μe are calculated for the bound states. The dissociation energy D00 and the percentage ionic character fionic are also computed. The transition dipole moment μTDM between some doublet low-lying states is studied and some emission coefficients as the Einstein spontaneous coefficients A21, the spontaneous radiative lifetime τspon, and the oscillator strength f21 are thus determined. A rovibrational study has been done to investigate the vibrational levels of the low-lying bound states and the vibrational constants Ev, Bv, Dv, Rmin and Rmax are reported. The Franck–Condon factors have also been calculated for the most probable transitions between the excited states and the ground state. The comparison between the values of the present work and those short information available in the literature shows good accordance.