Intermolecular interactions in crystals of carboxylic acids: III. Non-empirical interatomic potential functions

Atom-atom potentials for carboxylic acids have been derived by making a least-squares fit to interaction energies, calculated by the ab initio MO-SCF method. Energies for 12 configurations of the formic acid dimer and 16 configurations of the methanol/formaldehyde complex were included in the proces...

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Veröffentlicht in:	Molecular physics 1979-02, Vol.37 (2), p.521-539
Hauptverfasser:	Smith, P.H., Derissen, J.L., van Duijneveldt, F.B.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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