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Perturbation calculations on the variation of hydrogenbond energies with intermolecular distance

✍ Scribed by Jeanne G.C.M. Van Duijneveldt-van de Rijdt; Frans B. Van Duijneveldt

Publisher
Elsevier Science
Year
1968
Tongue
English
Weight
353 KB
Volume
2
Category
Article
ISSN
0009-2614

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✦ Synopsis

In previous perturbation calculations on the hydrogen bond [6) the short-range repulsion was serious-Iy underestimated.

It is shown that this can be remedied by choosing a more realistic mode1 system and using exact 3-centre integrals.

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