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Partial third-order quasiparticle theory: Comparisons for closed-shell ionization energies and an application to the Borazine photoelectron spectrum

J. Chem. Phys. 104, 7599 (1996); doi:10.1063/1.471468

Issue Date: 15 May 1996

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J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131-1096
Valence ionization energies of a set closed-shell molecules calculated in a partial third-order (P3) quasiparticle approximation of the electron propagator have an average absolute error of 0.19 eV. Diagonal elements of the self-energy matrix include all second-order and some third-order self-energy diagrams. Because of its fifth power dependence on basis set size and its independence from electron repulsion integrals with four virtual indices, this method has considerable potential for large molecules. Formal and computational comparisons with other electron propagator techniques illustrate the advantages of the P3 procedure. Additional applications to benzene and borazine display the efficacy of the P3 propagator in assigning photoelectron spectra. In the borazine spectrum, 2E[prime] and 2A<sub>2</sub><sup>[prime]</sup> final states are responsible for an observed feature at 14.76 eV. Another peak at 17.47 eV is assigned to a 2E[prime] final state. ©1996 American Institute of Physics.
History: Received 11 December 1995; accepted 13 February 1996
Permalink: http://link.aip.org/link/?JCPSA6/104/7599/1
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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
  • 82.80.Pv
    Physical Chemistry Chemical analysis and related physical methods of analysis Electron spectroscopy (x-ray photoelectron (XPS), Auger electron spectroscopy (AES), etc.)
  • 33.60.Fy
    Molecular properties and interactions with photons Photoelectron spectra X-ray photoelectron spectra
  • 34.80.Gs
    Atomic and molecular collision processes and interactions Electron scattering Molecular excitation and ionization by electron impact
  • YEAR: 1996

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (27)
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