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Ab initio Hartree–Fock–Slater calculation of Tetrathiafulvalene (TTF) and the TTF1+ and TTF2+ ions

✍ Scribed by M. Trsic; W. G. Laidlaw

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
364 KB
Volume
21
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The electronic structures of TTF, TTF^1+^, and TTF^2+^ are described by means of an ab initio Hartree–Fock–Slater procedure with a double‐zeta STO basis. Electronic and photoemission spectra, bonding, and charge distributions are discussed and compared to experiments and previous calculations.

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