Zur Interpretation von antiferromagnetischen Austauschwechselwirkungen in schwach gekoppelten Dimeren: Modellbeispiel H2

Abstract

It is shown that the success of the one-electron interpretation of the exchange interaction of two ground state hydrogen atoms within the simple LCAO-model results from an almost perfect cancellation of two quite sizeable interelectronic repulsion terms. It is not known at the present time whether the full LCAO-treatment (with interelectronic repulsion terms included) is equally valid for other weakly coupled dimers and – if so – whether the same type of cancellation of interelectronic repulsion terms occurs in general.