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Shape in Quantum Chemistry

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Conceptual Perspectives in Quantum Chemistry

Abstract

Among the conceptual trends involving novel approaches in quantum chemistry, the study of three-dimensional shape properties of molecules, in particular, the shape properties of molecular electron density distributions has become an important component of both theoretical research and computational applications. The fundamental quantum chemical concept of shape is an intriguing one, involving questions of the role of the Heisenberg uncertainty relation, and the problem of localizability in nonrelativistic and relativistic quantum mechanics. Nevertheless, strong motivation for the exploration of the fundamentals of the molecular shape concept is provided by the practical advantages of detailed shape representations and shape analysis using appropriate quantum chemical models in applications to molecular similarity studies in molecular engineering, pharmaceutical drug design, toxicological risk assessment, and in a wide area of biochemical applications.

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Author information

Authors and Affiliations

  1. Mathematical Chemistry Research Unit, Department of Chemistry and Department of Mathematics and Statistics, University of Saskatchewan, 110 Science Place, Saskatoon, SK, Canada, S7N 5C9

    Paul G. Mezey

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  1. Paul G. Mezey
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Editors and Affiliations

  1. Bogoliubov Institute for Theoretical Physics, Kiev, Ukraine

    Jean-Louis Calais  & Eugene Kryachko  & 

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Mezey, P.G. (1997). Shape in Quantum Chemistry. In: Calais, JL., Kryachko, E. (eds) Conceptual Perspectives in Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-5572-4_14

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  • DOI: https://doi.org/10.1007/978-94-011-5572-4_14

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-6348-7

  • Online ISBN: 978-94-011-5572-4

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