Theoretical prediction of the vertical electronic spectrum of the C2H radical |
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Authors: | Shingkuo Shih Sigrid D Peyerimhoff Robert J Buenker |
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Institution: | 1. Lehrstuhl für Theoretische Chemie, Universität Bonn, 53 Bonn, West German Federal Republic;2. Institut für Physikalische Chemie, Universität Bonn, 53 Bonn, West German Federal Republic |
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Abstract: | The vertical transition energies and oscillator strengths from the ground and excited states of the ethynyl radical C2H to all higher-lying states resulting from excitation out of π and σ into and valence-shell MO's, respectively, as well as into 3s and 3p Rydberg species, are calculated by large-scale CI techniques. It is found that the first excited states all result from excitations (the lowest three with quartet character), and not from the 4σ → 5σ counterparts favored in the case of isoelectronic CN. This distinction can be explained on the basis of orbital stability differences caused by the effects of hydrogen mixing. The first six states of the C2H+ ion are also treated, and the correspondence with the various associated Rydberg series is discussed. Dipole moments for the and states are also calculated. |
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