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A test of partial third order electron propagator theory: Vertical ionization energies of azabenzenes

J. Chem. Phys. 105, 2762 (1996); doi:10.1063/1.472138

Issue Date: 15 August 1996

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J. V. Ortiz and V. G. Zakrzewski
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131-1096
Vertical ionization energies of pyradine, pyridazine, pyrimidine, pyrazine, s-triazine, and s-tetrazine are calculated with partial third order electron propagator theory. Extensive reorderings of final states are produced by correlation corrections to Koopmans's theorem results. The partial third order (P3) quasiparticle method succeeds in producing the correct order of final states and close agreement with photoelectron spectra. Because P3 is more efficient than the outer valence Green's function and other methods based on the third order self-energy, it shows considerable promise for predicting photoelectron spectra of large molecules. ©1996 American Institute of Physics.
History: Received 25 April 1996; accepted 9 May 1996
Permalink: http://link.aip.org/link/?JCPSA6/105/2762/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Lc
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Quasiparticle methods
  • 33.60.Cv
    Molecular properties and interactions with photons Photoelectron spectra Ultraviolet and vacuum ultraviolet photoelectron spectra
  • 33.15.Ry
    Molecular properties and interactions with photons Properties of molecules and molecular ions Ionization potentials, electron affinities, molecular core binding energy
  • YEAR: 1996

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