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Properties of Atoms and Chemical Nature of Bonds in Molecules, Clusters and Solids as Derived from a Topological Analysis of Theoretical or (and) Experimental Charge Densities

  • C. Gatti
Part of the NATO ASI Series book series (NSSB, volume 283)

Abstract

In the last decade the quantum theory of atoms in molecules1 (QTAM) has been increasingly used to highlight many facets of molecular structure, and of chemical reactivity, and to rationalize observed thermochemical or spectroscopical molecular properties. By using only information contained in the molecular charge distribution p(r) and in its associated gradient vector Vp(r) and Laplacian V p(r) fields, the QTAM allows to define the structure of a molecule, its structural stability and the properties of its constituting atoms. It is worth emphasizing that the charge density, which plays a key role in QTAM, is a fundamental quantity in density functional theory, being the ground state wavefunction and energy a unique functional of ρ(r).2 Furthermore ρ(r) is just the three-dimensional single-particle density evinced in diffraction experiments.

Keywords

Charge Density Lithium Atom Experimental Density Bond Path Charge Concentration 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Press, New York 1992

Authors and Affiliations

  • C. Gatti
    • 1
  1. 1.Centro CNR per lo Studio delle Relazioni tra Struttura e Reattivita’ ChimicaMilanoItaly

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