SCF calculation of the effective parameters for the hubbard model of TCNQ charge-transfer salts

Mark A Ratner, John R. Sabin, E. E. Ball

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The hopping and Coulomb repulsion integrals of the Hubbard model, as applied to the NMP-TCNQ charge-transfer crystal, are found by an INDO calculation of the neutral and charged monomer and dimer of TCNQ. The ratio of these integrals is in satisfactory agreement with experiment, although the calculated integrals themselves are very different from the effective ones for electronic transport, due to renormalization, caused largely by counter-ion polarizability.

Original languageEnglish
Pages (from-to)1177-1184
Number of pages8
JournalMolecular Physics
Issue number5
Publication statusPublished - 1973


ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

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