Electronic states and potential energy surfaces of rhodium carbide (RhC)

Potential energy curves and spectroscopic constants of 23 electronic states of the rhodium carbide (RhC) have been studied using the complete-active-space multi-configuration self-consistent field (CASMCSCF) followed by first-order configuration interaction (FOCI) calculations. Multi-reference singles + doubles configuration interaction (MRSDCI) were used to determine the properties of low-lying electronic states. The nature of chemical bond formation in different states is discussed in terms of their wave function and Mulliken populations.