Modified Atomic Orbital Method. I. The Electronic Structure of the Ethylene Molecule

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Abstract
It is well known that the energy intervals separating ionic and covalent states, as given by the conventional ASMO method, are too large. In order to avoid this difficulty, a modification of the nonempirical atomic orbital method is proposed, and is applied to the ethylene molecule. The principal point of the modification is to use different atomic orbitals for covalent and ionic structures of the molecules in order to assess more correctly the energies of the ionic structures. The results of the calculation are fairly satisfactory in that they are as good as those of the semiempirical method by Moffitt. Some errors due to assumptions and approximations made in this calculation are discussed.

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