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    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 2940-2945 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A matrix eigenvalue formulation is presented for the pole search problem occurring in the renormalized two-particle Green's function method. Emphasis is on the method's suitability for calculations on large molecules. Thus it employs a first-order irreducible vertex part. The reformulation is achieved by a transformation from the doubly-occupied orbital space to a space spanned by orbital and satellite indices. The method is applied to the calculation of the Auger spectrum of octatetraene. Evaluation of the average hole–hole separation for every state shows that the Auger spectrum of octatetraene should in general already provide a model for the Auger spectrum of polyacetylene. However, the results also predict that several single-state peaks at low binding energy can be expected in the Auger spectrum of octatetraene. These should be due to delocalized states which are characteristic for long finite polyenes. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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