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Orbital charge distributions for the TCNQ and TTF molecules
Author(s) -
Herman F.,
Rudge W. E.,
Batra I. P.,
Bennett B. I.
Publication year - 2009
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.560100818
Subject(s) - molecule , valence (chemistry) , chemistry , molecular orbital , charge (physics) , atomic orbital , electronic structure , molecular physics , scattering , homo/lumo , atomic physics , computational chemistry , physics , electron , quantum mechanics , organic chemistry
The molecular orbitals for TCNQ and TTF have been determined by the self‐consistent statistical‐exchange multiple‐scattering method using overlapping atomic‐sphere models. These have been used to construct contour maps for the electronic charge distributions for all the occupied valence levels of the TCNQ and TTF molecules, as well as for some of the low‐lying unoccupied levels of TCNQ and TTF + . Many interesting features of the electronic structure of the TCNQ and TTF molecules are revealed by these contour maps.