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The valence states of C2: A configuration interaction study

机译:The valence states of C2: A configuration interaction study

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Potential curves for all 62 valence states of C2have been computed using configuration interaction wavefunctions within the valence orbital space. The valence orbitals were determined by a multiconfiguration selfhyphen;consistenthyphen;field calculation using a properly dissociating set of configurations for thea3Pgr;ustate. Comparison is made with the experimental spectroscopic constants for ten of these states:Revalues are too large by sim;0.05ao, the bond energiesDeare too small by sim;0.8 eV,Tevalues are within sim;0.34 eV, and ohgr;eis generally within sim;70 cmminus;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.

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