Publications

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 + 1 ( + \ -) of this molecule is conducted. Adiabatic poten- tial 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 R e , ω e , ω e x e , B e , αe , T e and μe are calculated for the bound states. The dissociation energy D 0 0 and the percentage ionic character f ionic 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 A 21 , the spontaneous ra- diative lifetime τspon , and the oscillator strength f 21 are thus determined. A rovibrational study has been done to investigate the vibrational levels of the low-lying bound states and the vibrational constants E v , B v , D v , R min and R max 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 val- ues of the present work and those short information available in the literature shows good accordance.