Calculation of the Energy Band Structures of Complicated Periodic DNA Models in the Semiempirical SCF–LCAO–Crystal-Orbital Approximation

Abstract

The electronic wavefunctions and energy bands of periodic DNA models consisting of two superimposed base pairs as unit cells have been calculated in the semiempirical SCF–LCAO–crystal‐orbital approximation. The results obtained for poly(A–T; G–C), poly(A–T; C–G), poly(A–T; T–A), and poly(G–C; C–G) indicate that the bandwidths, in contrast to those previously calculated for poly(A–T) and poly(G–C) cases, are quite narrow.