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

The electronic structures of TTF, TTF¹⁺, and TTF²⁺ 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.