Potentials for the Classical Simulation of Molecular Systems: Current and Future Model Intermolecular Potentials

  • S. L. Price
Part of the NATO ASI Series book series (NSSE, volume 205)


In the past, classical simulations of molecular materials have relied on the isotropic atom-atom model potential to represent the intermolecular forces. However, this model does not always provide satisfactory results, because it is too simple. Recent advances in the theory of intermolecular forces have led to more realistic, ab initio based, anisotropic site-site potentials for small polyatomic molecules, and show the way forward for the development of more realistic potentials for larger molecules. In particular, the representation of the effects of lone pair and π electron density on the potential, the modelling of hydrogen bonding, and assumptions concerning the transferability of potentials between molecules, can all be improved.


Lone Pair Intermolecular Force Multipole Moment Multipole Expansion Intermolecular Potential 
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Copyright information

© Springer Science+Business Media Dordrecht 1991

Authors and Affiliations

  • S. L. Price
    • 1
  1. 1.Department of ChemistryUniversity College LondonLondonEngland

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