Publications

Ab initio calculations are used to provide the spectroscopic constants (Te, De, ωe, Be, andRe) of the low-lying electronic states for the Potassium–Ytterbium (KYb) compound. The Potential Energy Curves (PECs) have been obtained using the Multi-Configuration Self-Consistent Field Multi-Reference Configuration Interaction (MCSCF/MRCI) calculations. Using the data of the computed PECs and by using the canonical functions approach, the ro-vibrational constants (Ev, Bv, Dv, Rmin, and Rmax) have been calculated for the electronic states up to the vibrational level v = 86. The permanent and transition dipole moments along with the components of the electric dipole polarizability (α) have been also calculated. The KYb molecule is experimentally unknown, which provides the focus of the work introduced here by presenting the electronic structure of this new diatomic species. Differences of the previous studied molecules (Alkali–Yb compounds) by our research group are compared with the electronic structure of the current calculated compound. Twenty new molecular electronic states are reported here for the first time.