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Ab initio Hartree–Fock–Slater calculation of Tetrathiafulvalene (TTF) and the TTF 1+ and TTF 2+ ions
Author(s) -
Trsic M.,
Laidlaw W. G.
Publication year - 1982
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560210304
Subject(s) - tetrathiafulvalene , ab initio , hartree–fock method , ab initio quantum chemistry methods , chemistry , ion , electronic structure , atomic physics , computational chemistry , physics , molecule , organic chemistry
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.