Spectroscopic properties and potential energy curves for 15 electronic states of palladium carbide (PdC)

Abstract

Spectroscopic properties and potential energy curves of 15 electronic states of palladium carbide (PdC) have been obtained using the complete active-space multi-configuration self-consistent field (CAS-MCSCF) followed by first-order configuration interaction (FOCI) and multireference singles + doubles configuration interaction (MRSDCI) calculations that included 1.1 million configurations. The 1Σ + electronic state is found to be slightly lower than the 3Π state in the absence of spin–orbit coupling, but 3Π(0 +) becomes slightly lower with spin–orbit effects.