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One-Electron Density Matrices and Related Observables

  • Wolf Weyrich
Part of the Lecture Notes in Chemistry book series (LNC, volume 67)

Summary

In this Chapter the concept of density matrices and especially of the reduced one-electron density matrix is reviewed with their various properties, among which phase space, chemical bonding, the relation to observables and the experimental access to density matrices are particularly emphasised. Among the observables, electron position and momentum densities play the most important part, whence the state of the art of experimental determination of those densities is sketched with the aim to give some feeling for the potential and the reliability of modern experimental data. A number of entrance points to literature are given.

Key words

Density Matrix Reduced Density Matrices Phase Space Wigner Function Moyal Function Electron-Electron Correlation Natural Spin Orbitals Hartree-Fock Orbitals Kohn-Sham Orbitals Localisation Delocalisation Translational Symmetry Chemical Bonding Electron Position Density Electron Momentum Density Form Factor Structure Factor Compton Profile Reciprocal Form Factor Reconstruction of Density Matrices 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1996

Authors and Affiliations

  • Wolf Weyrich
    • 1
  1. 1.Lehrstuhl für Physikalische Chemie I, Fakultät für ChemieUniversität KonstanzKonstanzGermany

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