Ab initio calculation of the low-lying electronic states of the ZrN molecule

Abstract

An ab initio calculation of the low-lying electronic states of zirconium nitride (ZrN) were performed by using a complete active space self-consistent field with multireference single and double excitation configuration interaction (MRSDCI). The potential energy curves of 21 low-lying electronic states of the ZrN molecule with different spin and spatial symmetries, in the representation 2s+1Λ (+--) and below 30 000 cm -1, were identified. The harmonic frequency (ω e), the equilibrium internuclear distance (R e), the rotational constants (B e), the electronic energy with respect to the ground state (T e), and the permanent dipole moment (μ) were calculated for the considered electronic states. The comparison of these values with those available in the literature shows a very good agreement with either theoretical or experimental data. Fifteen new electronic states were studied here for the first time. © 2012 Published by NRC Research Press.