Zum Verständnis der unendlichen Energieeigenwerte, die in der MO-LCAO-Methode mit teilweiser Überlappung auftreten

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Abstract
It is known that the MO—LCAO-method with partial inclusion of overlap can lead to infinite energy values. The reason for this physically impossible behaviour is investigated here. It is shown, that the infinite energy values are a consequence of the inconsistent amputation of the overlap and energy matrix. Methods of avoiding this difficulty are discussed. The general theory is illustrated by application to the allyl radical.

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