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Theoretical and Experimental Chemistry

, Volume 28, Issue 2, pp 119–121 | Cite as

Quantum chemical calculation of the band structure parameters for (TMTSF)2PF6

  • A. A. Guliev
  • A. E. Smolyar
  • I. A. Abronin
  • V. P. Litvinov
Article
  • 31 Downloads

Abstract

The semiempirical method SCF MO LCAO in the CNDO/S valence approximation is used to study thiotetramethylselenofulvalene (TMTSF)2 dimers. Band structure parameters are calculated for (TMTSF)2PF6.

Keywords

Band Structure Quantum Chemical Quantum Chemical Calculation Chemical Calculation Semiempirical Method 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Publishing Corporation 1993

Authors and Affiliations

  • A. A. Guliev
    • 1
    • 2
  • A. E. Smolyar
    • 1
    • 2
  • I. A. Abronin
    • 1
    • 2
  • V. P. Litvinov
    • 1
    • 2
  1. 1.Institute for Theoretical Problems in Chemical TechnologyAzerbaidzhan Academy of SciencesBaku
  2. 2.N. D. Zelinskii Organic Chemistry InstituteRussian Academy of SciencesMoscow

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