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Ab initio calculation of the electronic structure of TCNQ and its ions
Author(s) -
Johansen Helge
Publication year - 1975
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.560090308
Subject(s) - ion , chemistry , ab initio , linear combination of atomic orbitals , ionization , basis set , atomic physics , electronic structure , atomic orbital , redistribution (election) , electron , ionization energy , gaussian , electron affinity (data page) , molecular physics , computational chemistry , density functional theory , molecule , physics , quantum mechanics , organic chemistry , politics , political science , law
Ab initio SCF‐LCAO‐MO calculations have been performed for TCNQ and its positive and negative ions in various electronic states. A basis set consisting of 412 primitive Gaussian type orbitals contracted to 180 was used in the investigation. The electron density distribution in TCNQ and the negative ions, and the redistribution upon ionization has been illustrated by plotting difference density contour maps. The quinone structure of the neutral TCNQ system undergoes a transformation to a benzenoid structure when electrons are added. Electronic transitions, ionization potentials and electron affinities have also been calculated.