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American Chemical Society, The Journal of Physical Chemistry A, 10(103), p. 1407-1413, 1999

DOI: 10.1021/jp983941v

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First-Principles Study of the Structures and Vibrational Frequencies for Tetrathiafulvalene TTF and TTF-d4in Different Oxidation States

Journal article published in 1999 by C. Katan ORCID
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

The structures and vibrational spectra of tetrathiafulvalene (TTF), TTF-d4, and their radical cations have been extensively studied using the projector augmented wave method, which allows first-principles molecular dynamics based on the density functional theory. The dependence of the bond lengths and vibrational frequencies on the molecular ionicity is discussed, and the ionization energy, Coulomb repulsion, and spin-splitting parameter are also derived.