A MRSDCI characterization of the ground state of CaC

Accurate potential energy curves, dipole moment functions, dissociation energies and spectroscopic constants for six electronic states (3Σ−,3Π,5Σ−,1Δ,1Π,1Σ+) of the CaC molecule are reported with the multireference singles and doubles configuration interaction methodology. The ground state has symmetry 3Σ−, with a dissociation energy (D0) equal to 1.94 eV. The 5Σ− state is the first excited state lying 695 cm−1 above the 3Σ− ground state. The 1Δ and 3Π states are the second and third excited states separated, respectively, by 10 763 and 12 167 cm−1 from the 3Σ− ground state.