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Abstract
The semiempirical complete configuration interaction method in π-electron approximation has been used to calculate the energies of states of a system composed of two interacting ethylene molecules and having the D2h symmetry. Oscillator strengths for the allowed transitions have been also calculated. If conjugation effects between the ethylene molecules are disregarded the hypochromism found by Nesbet is not obtained in this higher approximation. Consideration of conjugation effects results in hypochromism of the longest-wavelength allowed transition. The bathochromic shift of this band occurs at smaller distances between the two ethylene molecules than the hypochromic effect. Some general features of transannular interaction and the role of conjugation effects in the hypochromism of helical polynucleotides are discussed. The qualitative similarity of the cyclobutadiene energy spectra calculated by the semiempirical and by the theoretical methods of complete configuration interaction is pointed out.
Published Version
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