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Volume 97, 1994
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Topography of potential-energy surfaces for Van der Waals complexes

Abstract

The recently developed program ORIENT 3 is applied to several complexes including acetonitrile dimer, benzene–water, benzene–ammonia and chlorine dimer. We employ distributed multipole analysis in conjunction with the eigenvector-following optimization technique to calculate minima, saddle points and rearrangement pathways. The potential-energy surface of the chlorine dimer is investigated as an example of anisotropic repulsion.

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Article type: Paper
DOI: 10.1039/FD9949700243
Citation: Faraday Discuss., 1994,97, 243-264
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    Topography of potential-energy surfaces for Van der Waals complexes

    P. L. A. Popelier, A. J. Stone and D. J. Wales, Faraday Discuss., 1994, 97, 243
    DOI: 10.1039/FD9949700243

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