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Outer shell ionization potentials for ethane by a many-body Green's function method

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Abstract

A calculation based upon the many-body Green's function method is employed to obtain the outer shell vertical ionization potentials of the ethane molecule. An extended basis set is employed to represent the approximate optical potential, derived by the functional derivative approach, as well as the one-electron Green's function. The results obtained confirm a2Eg state for the ion arising from the first ionization process.

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Authors and Affiliations

  1. Istituto di Chimica Fisica dell'Università, Via Risorgimento, 35, 56100, Pisa, Italy

    Ivo Cacelli & Roberto Moccia

  2. Istituto di Chimica Quantistica ed Energetica Molecolare del C.N.R., Via Risorgimento, 35, 56100, Pisa, Italy

    Vincenzo Carravetta

Authors
  1. Ivo Cacelli
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  2. Roberto Moccia
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  3. Vincenzo Carravetta
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Supported by a fellowship of the Scuola Normale Superiore.

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Cacelli, I., Moccia, R. & Carravetta, V. Outer shell ionization potentials for ethane by a many-body Green's function method. Theoret. Chim. Acta 59, 461–465 (1981). https://doi.org/10.1007/BF00938689

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  • DOI: https://doi.org/10.1007/BF00938689

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