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.
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