The theoretical study of electronic states with spin-orbit coupling of Zirconium monoxide

Abstract

The theoretical studies of the electronic structure of ZrO molecule to predict the molecular characteristics and the spectroscopic constants are performed with Ab-initio methods, the (MRCI-SD)/CASSCF. The configuration interaction (CI) method which employed consistent basis sets with effective core potentials for Zr atom, determined 13 singlet and 11 triplet low-lying electronic states below 38,600 cm−1. 7 new singlet and 6 new triplet states not yet observed, are calculated for the first time. In addition to the electronic energy Te referred to the ground state energy at equilibrium, for the states presented as 2S+1Λ±, we computed the spectroscopic constants including ωe, Re, the permanent electric dipole moments and the transition dipole moments (TDM). We are also reporting 47 electronic components in the representation Ω(±) below 38,600 cm−1, when calculating the spin orbit effects. These calculated energies and spectroscopic constants are in excellent agreement with the previous experimental and theoretical results.