Electronic states and potential energy curves of iridium carbide (IrC)

Potential energy curves and spectroscopic constants of the low-lying electronic states of iridium carbide (IrC) have been computed using the complete active-space multi-configuration self-consistent field (CASMCSCF) followed by configuration interaction computations including spin–orbit effects. On the basis of our computed results, we reassign the previously observed X2, D, E1 and E2 states of IrC. The nature of bonding is discussed using wave functions and Mulliken populations.