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Electron binding energies of TCNQ and TCNE

J. Chem. Phys. 105, 5872 (1996); doi:10.1063/1.472428

Issue Date: 8 October 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 tetracyanoquinodimethane (TCNQ) and tetracyanoethylene (TCNE) produce accurate predictions of vertical ionization energies and electron affinities. Plots of Feynman–Dyson amplitudes associated with each ionization process represent how the electron distribution changes from initial to final states. Calculated electron detachment energies of the TCNQ dianion imply that two states of the TCNQ anion are bound with respect to the neutral molecule. Configuration interaction calculations on the TCNQ anion confirm this result. ©1996 American Institute of Physics.
History: Received 14 June 1996; accepted 5 July 1996
Permalink: http://link.aip.org/link/?JCPSA6/105/5872/1
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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
  • 31.25.Qm
    Electronic structure of atoms, molecules and their ions: theory Electron correlation calculations for atoms and molecules Electron-correlation calculations for polyatomic molecules
  • YEAR: 1996

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