Electronic states of ketene radical cation |
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Authors: | Hall Desmond John P. Maier Rosmus Pavel |
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Affiliation: | Physikalisch-Chemisches Institut der Universität Basel, CH-4056 Basel, Switzerland;lnstitut für Physikalische Chemie, Universität Mainz, D-65 Mainz, Germany |
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Abstract: | The doublet electronic states of ketene, and ketene-d2, radical cations produced by photoionisation with Helα (58.4 nm) and Hellα (30.4 nm) radiation, were studied by photoelectron spectroscopy. Seven such states were found below 28 eV ionisation energy and were assigned by comparison with the ionisation energies calculated by the correlated PNO-CEPA approach. The agreement is within ≈ 0.3 eV of the experimental data. An analysis of the contributions of reorganisation and correlation effects to the calculated ionisation energies is presented. The vibrational frequencies exciteα in four of the states of ketene-d2 and ketene are presented and discussed in view of the assignments. |
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