Theoretical study of the properties of BC and its positive ion in their ground and excited electronic states

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Abstract
Potential curves have been calculated for the ground and low-lying states of the BC molecule and its positive ion by employing the MRD (multireference through double excitation)-CI method. Spectroscopic constants for 14 states are given, and the results are compared with those of the isoelectronic C+2 and BN+ molecules. Of particular technical interest is the occurrence of an artificial double minimum in the SCF treatment of the X 4Σ− ground state, corresponding to two different electronic configurations with quite distinctive dipole moment curves; use of natural orbitals in a subsequent CI treatment is shown to give a consistent description of the true dipole moment dependence on the BC internuclear distance.