The electronic structure of DNA related periodic polymers

Results of ab initio LCAO Hartree–Fock crystal orbital calculations using a minimal atomic basis set are reported for the single stranded periodic B‐DNA models of cytosine, thymine, adenine, and guanine stacks and two polynucleotides with adenosine and thymidine as repeating unit, respectively. Further, the energy band structures of two poly(base pairs), poly(adenine–thymine), and poly(guanine–cytosine), representing a simple model of the B‐DNA double helix are discussed.