σ-σ AND π-π interactions in complementary bases

The perturbation energies for model ammonia and imidazole systems have been calculated using all valence molecular orbitais in a LCMO formulation. With semi-empirical parametrization the method was extended to the adenine-thymine and guanine-cytosine base pairs. The results indicate that the σ-σ interactions are dominant, whereas the π-π component confers only a negligible contribution to the stabilization energy.