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Ionization energies of anthracene, phenanthrene, and naphthacene

J. Chem. Phys. 105, 8748 (1996); doi:10.1063/1.472654

Issue Date: 15 November 1996

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V. G. Zakrzewski, O. Dolgounitcheva, and J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131-1096
Ab initio electron propagator calculations on the lowest vertical ionization energies of anthracene, phenanthrene, and naphthacene have been performed with the partial third order and outer valence Green's function approximations. Agreement with photoelectron spectra is very close, enabling the clarification of previous assignments, some of which were contradictory. With the present approximations, Feynman–Dyson amplitudes are equivalent to canonical molecular orbitals. Plots of these one-electron functions aid in the interpretation of the spectra by revealing patterns of delocalization and locations of nodes. ©1996 American Institute of Physics.
History: Received 17 July 1996; accepted 16 August 1996
Permalink: http://link.aip.org/link/?JCPSA6/105/8748/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.15.Ry
    Molecular properties and interactions with photons Properties of molecules and molecular ions Ionization potentials, electron affinities, molecular core binding energy
  • 31.15.Ar
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • YEAR: 1996

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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