Electron Density Description of Molecules

  • Norman H. March
  • Joseph F. Mucci

Abstract

So far, we have focused a lot of attention on one-electron wave functions in molecules. If these wave functions ψ i are derived from a one-body potential energy V(r) inserted in the Schrödinger equation, then provided the ψ i ’s are normalized we can write the electron density ρ(r) as
$$\rho (r) = \sum\limits_{occupied\;states} {\psi _i^ * (r)} {\psi _i}(r) $$
(4.1)
.

Keywords

Neutral Atom Schrodinger Equation Virial Theorem Kinetic Energy Density Potential Energy Versus 
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

© Springer Science+Business Media New York 1993

Authors and Affiliations

  • Norman H. March
    • 1
  • Joseph F. Mucci
    • 2
  1. 1.Oxford UniversityOxfordEngland
  2. 2.Vassar CollegePoughkeepsieUSA

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