Chemical Physics Letters, Vol.363, No.3-4, 283-292, 2002
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 ((3)Sigma(-),(3)Pi,(5)Sigma(-),(1)Delta,(1)Pi,1Sigma(+)) of the CaC molecule are reported with the multireference singles and doubles configuration interaction methodology. The ground state has symmetry (3)Sigma(-), with a dissociation energy (D-o) equal to 1.94 eV. The 5Sigma(-) state is the first excited state lying 695 cm(-1) above the (3)Sigma(-) ground state. The (1)Delta and (3)Pi states are the second and third excited states separated, respectively, by 10 763 and 12 167 cm(-1) from the (3)Sigma(-) ground state. (C) 2002 Elsevier Science B.V. All rights reserved.