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Estimation of the band structure of DNA on the basis of an ab initio SCF LCAO band structure of polycytosine
Author(s) -
Ladik János,
Suhai Sándor,
Otto Peter,
Collins Thomas C.
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.560120707
Subject(s) - linear combination of atomic orbitals , basis set , basis (linear algebra) , superposition principle , molecular physics , electronic band structure , ab initio , physics , chemistry , computational chemistry , atomic physics , quantum mechanics , mathematics , geometry , density functional theory
Abstract A minimal basis set ab initio calculation has been performed for the four nucleotide bases and for the infinite polycytosine chain. The LEMO levels have been corrected using the ǑǍǑ procedure. Long‐range correlation effects on the band structure of polyC have been computed using the electron polaron model. Using these calculated quantities and assuming that the other three homopolynucleotides have a similar band structure as polyC, the positions and widths of their valence and exciton bands have been approximated. Finally, by the superposition of the band structures of the homopolynucleotides the physically interesting bands of poly(G‐C) and poly(A‐T) have been estimated.