Abstract
Large-scale ab initio multi-reference configuration interaction (MRD-CI) calculations are carried out to determine the vertical electronic spectrum of HC 9H. The calculated energy for the first dipole-allowed 3Σ u −← X 3Σ g − transition of 2.38 eV is in reasonable agreement with recent measurements of 582 nm (2.13 eV) in neon matrix. The oscillator strength is computed with f=0.007. In addition a second very strong ( f=4.7) 3Σ u −← X 3Σ g − transition is predicted by the calculations to be located near 6 eV.
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