The valence states of C2: A configuration interaction study
Abstract
Potential curves for all 62 valence states of C2 have been computed using configuration interaction wavefunctions within the valence orbital space. The valence orbitals were determined by a multiconfiguration self-consistent-field calculation using a properly dissociating set of configurations for the a 3Πu state. Comparison is made with the experimental spectroscopic constants for ten of these states: R e values are too large by ∼0.05 ao, the bond energies De are too small by ∼0.8 eV, Te values are within ∼0.34 eV, and ωe is generally within ∼70 cm -1. We have identified 19 other possible bound states not yet observed experimentally, and have obtained a good qualitative picture of the positions and shapes of the repulsive states which may be involved in dissociation processes. © 1979 American Institute of Physics.