List of Publications by Department for the Academic Year Theoretical studies of a Lanthanide Monofluoride compound
Abstract
This research is devoted to the ab initio study of the electronic structure of the diatomic molecule ytterbium monofluoride (YbF). The ab initio calculations have been performed via the Complete Active Space Self Consistent Field (CASSCF) followed by the Multireference Configuration Interaction single and double excitations (MRCISD) with Davidson corrections method. Calculations have been performed via computational physics program MOLPRO taking the advantage of the graphical user interface GABEDIT. In this work, the potential energy curves for the 19 low lying doublet and quartet electronic states of the molecule YbF in the representation has been performed. The electronic energy with respect to the ground state energy Te, the harmonic frequencye, the internuclear distance Re, the rotational constants Be ande and dipole moments have been calculated for several electronic states. By using the canonical functions approach, the vibration eigenvalues Ev, the rotational constant Bv, the centrifugal distortion constant Dv, and the abscissas of the turning points Rmin and Rmax have been calculated for various considered vibrational levels. The comparison of the present results with the available experimental and theoretical values for the ground and two excited states show a very good agreement. In this research, sixteen electronic states have been studied for the first time.
Author(s)
Batoul Mohamad Ghassan Helbawi
Coauthor(s)
Prof. Mahmoud Korek, Dr. Mhamad Sakr