Perturbation calculations on the variation of hydrogen---bond energies with intermolecular distance
Publication date
1968-12
Authors
Duijneveldt-van de Rijdt, J.G.C.M. van
Duijneveldt, F.B. van
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Article
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Abstract
In previous perturbation calculations on the hydrogen bond [6] the short-range repulsion was seriously underestimated. It is shown that this can be remedied by choosing a more realistic model system and using exact 3-centre integrals.