4. Atoms in Molecules

  1. N. Sukumar1,2
  1. N. Sukumar1,2

Published Online: 24 SEP 2012

DOI: 10.1002/9781118431740.ch4

A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

How to Cite

Sukumar, N. (2012) Atoms in Molecules, in A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences (ed N. Sukumar), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118431740.ch4

Editor Information

  1. 1

    Department of Chemistry, Shiv Nadar University, India

  2. 2

    Rensselaer Exploratory Center for Cheminformatics Research, Troy, NY, USA

Author Information

  1. 1

    Department of Chemistry, Shiv Nadar University, India

  2. 2

    Rensselaer Exploratory Center for Cheminformatics Research, Troy, NY, USA

Publication History

  1. Published Online: 24 SEP 2012
  2. Published Print: 26 OCT 2012

ISBN Information

Print ISBN: 9780470769003

Online ISBN: 9781118431740

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Keywords:

  • “atom in a molecule” (AIM), partitioning without Born–Oppenheimer approximation;
  • partitioning a molecule into atoms, chemical insight from AIM concept;
  • atom and bond path, electron density and Laplacian at bond critical point;
  • catastrophe points in the molecular structure change;
  • stockholder partitioning of electron density, of chemical bonding

Summary

This chapter contains sections titled:

  • Critical Points of the Electron Density

  • Virial Partitioning of the Electron Density

  • The Bond Path and the Molecular Graph

  • Catastrophe Points in the Change of Molecular Structure

  • Topology of the Laplacian Distribution

  • The Fermi Hole and Electron Delocalization

  • Electron Localization Function

  • The Source Function

  • Stockholder Partitioning of the Electron Density

  • Atoms in Momentum Space

  • Density Matrix Partitioning

  • Concluding Remarks

  • Epilogue

  • References