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Pisa: A new model for the estimation of intermolecular interaction energies in the liquid state

par Dejaegere, Annick P. ;Claessens, Michel ;Bardiaux, Michel ;Reisse, Jacques
Référence Bulletin des Sociétés chimiques belges, 97, 5, page (313-316)
Publication Publié, 1988

Article révisé par les pairs

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Résumé :

We propose a new model for the estimation of intermolecular interaction energies in the liquid state. This model, which we call PISA, is especially devoted to the calculation of the London‐Pauli contribution. The model has been tested on a large ensemble of pure liquids and the results compare well with those obtained by molecular dynamics and Monte‐Carlo simulations. The advantages of PISA are its simplicity and rapidity. Copyright © 1988 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim