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Mathematical modeling and physical reality in noncovalent interactions

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Abstract

The Hellmann-Feynman theorem provides a straightforward interpretation of noncovalent bonding in terms of Coulombic interactions, which encompass polarization (and accordingly include dispersion). Exchange, Pauli repulsion, orbitals, etc., are part of the mathematics of obtaining the system’s wave function and subsequently its electronic density. They do not correspond to physical forces. Charge transfer, in the context of noncovalent interactions, is equivalent to polarization. The key point is that mathematical models must not be confused with physical reality.

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Authors and Affiliations

  1. Department of Chemistry, University of New Orleans, New Orleans, LA, 71048, USA

    Peter Politzer & Jane S. Murray

  2. CleveTheoComp, 1951 W. 26th Street, Suite 409, Cleveland, OH, 44113, USA

    Peter Politzer & Jane S. Murray

  3. Computer-Chemie-Centrum, Department Chemie und Pharmacie, Friedrich-Alexander-Universitӓt Erlangen-Nürnberg, Nagelbachstrasse 25, 91052, Erlangen, Germany

    Timothy Clark

  4. Centre for Molecular Design, University of Portsmouth, King Henry Building, King Henry I Street, Portsmouth, PO1 2DY, UK

    Timothy Clark

Authors
  1. Peter Politzer
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  2. Jane S. Murray
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  3. Timothy Clark
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Correspondence to Peter Politzer.

Additional information

This paper belongs to Topical Collection 6th conference on Modeling & Design of Molecular Materials in Kudowa Zdrój (MDMM 2014)

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Politzer, P., Murray, J.S. & Clark, T. Mathematical modeling and physical reality in noncovalent interactions. J Mol Model 21, 52 (2015). https://doi.org/10.1007/s00894-015-2585-5

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  • DOI: https://doi.org/10.1007/s00894-015-2585-5

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