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Electron Density in Quantum Theory

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Electron Density and Chemical Bonding II

Part of the book series: Structure and Bonding ((STRUCTURE,volume 147))

Abstract

In this work, we review the theory of the electron density in quantum chemistry and discuss to which extent relativistic effects are recovered by approximate relativistic Hamiltonians. For this purpose, we give an overview on different approximations to the fully relativistic many-electron Hamiltonian. In addition, we present new results, considering correlation effects on the electron density of a transition metal complex.

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Acknowledgments

This work has been financially supported by ETH Zurich (Grant TH-26 07-3). We are grateful to N. Sablon for providing the dataset of the Fukui function for PbCl2, Bi2H4, and (CH3)2SAuCl, which were used to create Fig. 7.

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  1. Laboratorium für Physikalische Chemie, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093, Zurich, Switzerland

    Samuel Fux & Markus Reiher

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  1. Samuel Fux
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  2. Markus Reiher
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Correspondence to Markus Reiher .

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  1. Inst. Anorganische Chemie, Universität Göttingen, Tammannstr. 4, Göttingen, 37077, Germany

    Dietmar Stalke

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Fux, S., Reiher, M. (2011). Electron Density in Quantum Theory. In: Stalke, D. (eds) Electron Density and Chemical Bonding II. Structure and Bonding, vol 147. Springer, Berlin, Heidelberg. https://doi.org/10.1007/430_2010_37

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