Mathematical modeling and physical reality in noncovalent interactions

Peter Politzer, Jane S. Murray, Timothy Clark

Research output: Contribution to journalArticlepeer-review

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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.
Original languageEnglish
Pages (from-to)52
JournalJournal of Molecular Modeling
Volume21
Issue number3
Early online date20 Feb 2015
DOIs
Publication statusPublished - Mar 2015

Keywords

  • Noncovalent interactions
  • Hellmann-Feynman theorem
  • Electrostatic potential
  • Polarization
  • Charge transfer
  • Dispersion
  • sigma-hole interactions
  • Halogen bonding
  • Hydrogen bonding

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