Theoretical investigation of the ground and low-lying excited states of nickel carbide, NiC

摘要: The electronic structure and bonding of 19 states the diatomic nickel carbide (NiC) has been studied by multireference methods. Potential energy curves have constructed for all states, whereas three lowest symmetries X (1)Sigma(+), a (3)Pi, A (1)Pi well separated from rest special attention was paid through use very large basis sets calculation core-valence correlation scalar relativistic effects. recommended binding energies these are 91, 67, 54 kcal/mol with respect to ground state atoms. Our results in general can be considered fair agreement limited experimental findings.