Accurate theoretical study of the excited states of boron and aluminum carbides, BC, AlC. 2

Continuing our study on the electronic structure of the carbides BC and AlC (Tzeli, D.; Mavridis, A. J. Phys. Chem. A 2001, 105, 1175), we have investigated the electronic structure of 29 and 30 excited states of the BC and AlC molecules, respectively, by ab initio quantum mechanical multireference methods and quantitative basis sets. For both diatomic species we report complete potential energy curves, total energies, interatomic distances, dissociation energies, dipole moments, Mulliken charges, energy gaps, and usual spectroscopic constants. Our results are, in general, in good to very good agreement with the existing experimental values.