Applications of photoelectron spectroscopy to molecular propertles: XVIII. The vertlcal ionization potentials of diphosphene as calculated by perturbation corrections to koopmans' theorem |
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| Authors: | D Gonbeau G Pfister-Guillouzo |
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| Institution: | Laboratoire de Physico—Chimie Moléculaire, ERA 895, I. U.R.S., Avenue Louis Sallenave, 64000 PauFrance |
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| Abstract: | The vertlcal ionization potentials (VIP's) of dimethyl diphosphene have been computed using perturbation corrections to Koopmans' theorem. These corrections allow an estimate of the effects of polarization and correlation, and show for this molecule an important contribution of the specific correlation of the ion for the 2Ag and 2Bu states. The results predict for the first three VIP's the ordering 2Ag, 2Au, 2Bu, in agreement with our previous assignment. |
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