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Reaction Topology

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Applied Quantum Chemistry

Abstract

One fundamental question of chemistry is the following: having a given collection of N nuclei and a fixed number k of electrons, what are all the possible chemical species and chemical reactions within this set? One approach to this problem is provided by Reaction Topology, based on the global topological properties of potential energy hypersurfaces. Topology, an exceptionally suitable quantum mechanical tool, replaces the classical mechanical geometrical concepts (e.g. points of position) by quantum mechanical topological concepts (e.g. open sets of wave packets). The proposed topological model leads to: (i) considerable simplifications due to reduction of dimensions, (ii) topological-quantum mechanical representation of chemical species as catchment regions of hypersurfaces, (iii) representation ofreaction mechanismsashomotopy classes of reaction paths, (iv) realization that reaction mechanisms on a hypersurface form a group, the fundamental group of reaction mechanisms, (v) a representation of potential surfaces in terms of multidimensional reaction polyhedra, (vi) simple globalupper and lower energy bounds for entire energy hypersurfaces. Analogous methods can be used for a symmetry-independent group-theoretical description of molecular shapes.

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Author information

Authors and Affiliations

  1. Department of Chemistry, University of Saskatchewan, Saskatoon, Canada, S7N 0W0

    Paul G. Mezey

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  1. Paul G. Mezey
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Editor information

Editors and Affiliations

  1. Department of Chemistry, Queen’s University, Kingston, Ontario, Canada

    Vedene H. Smith Jr.

  2. Department of Chemistry, University of California, Berkeley, California, USA

    Henry F. Schaefer III

  3. Institute for Molecular Science, Myodaiji, Okazaki, Japan

    Keiji Morokuma

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© 1986 D. Reidel Publishing Company

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Mezey, P.G. (1986). Reaction Topology. In: Smith, V.H., Schaefer, H.F., Morokuma, K. (eds) Applied Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4746-7_5

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  • DOI: https://doi.org/10.1007/978-94-009-4746-7_5

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8609-7

  • Online ISBN: 978-94-009-4746-7

  • eBook Packages: Springer Book Archive

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