Twelve electronic states and potential energy surface of Zr 3

Abstract

We compute the properties of twelve electronic states (of singlet, triplet and quintet spin multiplicities) of zr 3 using the complete active space multiconfiguration self-consistent field (CAS-MCSCF) method followed by multireference singles + doubles configuration interaction (MRSDCI) calculations. We find two nearly degenerate states ( 1A 1, 3B 1) as candidates for the ground state of Zr 3 at the MRSDCI level. The 1A 1 state exhibits a double minimum due to an avoided crossing.