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Energy bands in DNA
Author(s) -
Ladik J.
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.560050733
Subject(s) - linear combination of atomic orbitals , atomic orbital , ab initio , generalization , chemistry , ion , computational chemistry , molecular orbital , dna , molecular physics , electronic band structure , total energy , energy (signal processing) , atomic physics , physics , quantum mechanics , electron , molecule , mathematics , psychology , mathematical analysis , biochemistry , displacement (psychology) , psychotherapist
In the first part of this review paper on energy band calculations of different periodic DNA models the generalization of the different LCAO schemes to solids with arbitrary number of orbitals within the elementary cell is outlined. The tight binding approximation and the semi‐empirical SCF LCAO (Pariser–Parr–Pople) crystal orbital approximations which have been applied for the calculations, are described in somewhat more detail. Further the possibility of ab initio calculations on periodic DNA models is discussed. According to the obtained results in the cases of homopolynucleotides and of the poly (A–T) and poly (G–C) systems the energy bands are fairly broad, while in the cases of more complicated periodic DNA models they are rather narrow. Finally the small effect of water and the very strong effect of Mg 2+ ion impurities, respectively, on the band structure of poly (G–C) are discussed.