SPECTROSCOPIC PROPERTIES AND POTENTIAL-ENERGY CURVES FOR 15 ELECTRONIC STATES OF PALLADIUM CARBIDE (PDC)

Spectroscopic properties and potential energy curves of 15 electronic states of palladium carbide (PdC) have been obtained using the complet e active-space multi-configuration self-consistent field (CAS-MCSCF) f ollowed by first-order configuration interaction (FOCI) and multirefer ence singles + doubles configuration interaction (MRSDCI) calculations that included 1.1 million configurations. The (1) Sigma(+) electronic state is found to be slightly lower than the (II)-I-3 state in the ab sence of spin-orbit coupling, but (II)-I-3(0(+)) becomes slightly lowe r with spin-orbit effects. (C) 1998 Published by Elsevier Science B.V.