SCF calculations of some electronic properties of tetrathiofulvalene and of some methyl-substituted tetrathiofulvalenes

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

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Semi-empirical CNDO/2 calculations have been carried out on tetrathiofulvalene (TTF) and its methyl substituted derivatives. The electronic structure and charge distribution in these molecules is discussed, with particular reference to its role in the high conductivity charge transfer salts.

Original languageEnglish
Pages (from-to)393-397
Number of pages5
JournalChemical Physics Letters
Volume28
Issue number3
DOIs
Publication statusPublished - Oct 1 1974

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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