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Structure of the electronic energy bands of molecular crystal NMP‐TCNQ
Author(s) -
QiYuan Q. Y. Zhang Zhang,
JiMin J. M. Yan Yan
Publication year - 1985
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.560270405
Subject(s) - crystal (programming language) , molecular orbital , linear combination of atomic orbitals , molecule , chemistry , crystallography , atomic orbital , electronic structure , molecular physics , chemical physics , computational chemistry , physics , electron , quantum mechanics , organic chemistry , computer science , programming language
The electronic energy band of the molecular crystal NMP‐TCNQ is calculated by means of the EHMO/LCAO‐MO‐CO method. In the calculation, both NMP and TCNQ are treated as quasi‐one‐dimensional columns, respectively. The results demonstrate that (i) the positions of the electronic energy bands of a molecular crystal are determined by that of the corresponding molecular orbitals of the respective isolated molecules; (ii) the widths of energy bands are determined by the interaction between the molecular orbitals of adjacent molecules in the crystal. These facts support the conclusion which we have given in the previous articles. The relationship between the structure of energy bands of the crystal NMP‐TCNQ and its electrical conductivity at room temperature is discussed and compared with the crystal TTF‐TCNQ . The differences of electrical conductivities of both crystals can be explained by the formula given by Fröhlich and Sewell.