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Spatial and electronic structure of the BEDT-TTF molecule

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Abstract

The spatial structure of the molecule of bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) has been determined by the semiempirical SCF-MO-LCAO method in the all-valence-electron MNDO approximation with the use of the formalism of the restricted Hartree-Fock method, and its principal energy and charge characteristics have been calculated.

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Authors and Affiliations

  1. Institute of Theoretical Physics, Academy of Sciences of the Ukrainian SSR, Kiev

    V. E. Klimenko

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  1. V. E. Klimenko
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 22, No. 3, pp. 352–355, May–June, 1986.

We thank I. I. Ukrainskii for taking an interest in the work and V. A. Zaits for providing the program and helping in the performance of the calculations.

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Klimenko, V.E. Spatial and electronic structure of the BEDT-TTF molecule. Theor Exp Chem 22, 337–340 (1986). https://doi.org/10.1007/BF00521162

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  • DOI: https://doi.org/10.1007/BF00521162

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