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One-Electron Density Matrices and Related Observables

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Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

Part of the book series: Lecture Notes in Chemistry ((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.

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Author information

Authors and Affiliations

  1. Lehrstuhl für Physikalische Chemie I, Fakultät für Chemie, Universität Konstanz, D-78434, Konstanz, Germany

    Wolf Weyrich

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  1. Wolf Weyrich
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Editors and Affiliations

  1. Department of Inorganic, Physical and Materials Chemistry, University of Torino, Via Giuria 5, I-10125, Torino, Italy

    Cesare Pisani

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© 1996 Springer-Verlag Berlin Heidelberg

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Weyrich, W. (1996). One-Electron Density Matrices and Related Observables. In: Pisani, C. (eds) Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials. Lecture Notes in Chemistry, vol 67. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-61478-1_14

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  • DOI: https://doi.org/10.1007/978-3-642-61478-1_14

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-61645-0

  • Online ISBN: 978-3-642-61478-1

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