Spectroscopic properties and potential energy curves of thirty-six electronic states of ZrH

Abstract

Complete active space MCSCF (CASSCF) followed by second-order configuration interaction (SOCI) and relativistic configuration interaction (RCI) calculations are carried out on thirty-six electronic states of ZrH. The spectroscopic properties of these states are calculated which lie below 14000 cm −1. The ground state is found to be a 2Δ 3 2 state with low-lying 2Δ 5 2 , 2Π 1 2 3 2 and 4Φ 3 2 , 5 2 , 7 2 , 9 2 states. The dissociation energy of ZrH is calculated to be 2.64 eV. The ZrH bonding exhibits considerable ionic character and 4d5s5p hybridization in all the electronic states.