Abstract
Ab initio SCF LCAO band structures of homopolynucleotides are presented. In the case of a cytosine stack the effect of the surrounding water on the band structure is shown. It is mentioned in the case of polyacetylene that using a good basis set and taking into account the major part of correlation the Hartree-Fock gap reduces to a value in reasonable agreement with experiment. Therefore, one can expect that the gap for DNA is also considerably smaller than minimal basis calculations indicated and can raise the question whether DNA is an intrinsic semiconductor.
Finally, the effect of aperiodicity on the band structure of DNA is discussed on the basis of calculations using the negative factor counting (NFC) technique.
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Ladik, J.J. (1984). Energy Bands in DNA. In: Sandorfy, C., Theophanides, T. (eds) Spectroscopy of Biological Molecules. NATO ASI Series, vol 139. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-6490-7_1
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