Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
86 (1987), S. 2201-2206
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The outer valence double ionization transitions in the benzene molecule have been computed using Green's functions and the results are discussed in connection with the Auger spectrum of this molecule. It is found that already at low energy the double ionization transitions are characterized by strong correlation effects and the appearance of a very large number of satellite states. The 226 computed dicationic states are analyzed in terms of their energy distribution weighted by their two-hole components. It is shown that the relative energies of the maxima in this distribution agree with the experimental Auger peaks to within 0.3 eV. These results emphasize the extreme usefulness of the method in the investigation of double ionization spectra of large molecules, which are practically beyond the reach of conventional ab initio approaches.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.452118
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