The electronic structure of DNA related periodic polymers

Abstract

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. © 1983 American Institute of Physics.