Topography of potential-energy surfaces for Van der Waals complexes

Paul L A Popelier, Anthony J. Stone, David J. Wales

    Research output: Contribution to journalArticlepeer-review


    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.
    Original languageEnglish
    Pages (from-to)243-264
    Number of pages21
    JournalFaraday Discussions
    Publication statusPublished - 1994


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