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Density Functional Theory Calculations for Spin Crossover Complexes

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Spin Crossover in Transition Metal Compounds III

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 235))

Abstract

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT methods are compared with wavefunction-based methods like the Hartree-Fock approach. Some recent applications of DFT to spin crossover complexes are reviewed, e.g., the calculation of Mössbauer parameters, of vibrational modes and of differences of entropy, vibrational energy, and total electronic energy between high-spin and low-spin isomers.

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Acknowledgements

This work was supported by the TMR project TOSS (ERB-EMRX-CT98-0199) and by the Deutsche Forschungsgemeinschaft within the priority programme “Molecular Magnetism”. We thank L. Duelund, A. Zimmermann, and H. Toftlund for the fruitful cooperation.

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Authors and Affiliations

  1. Institut für Physik, Universität zu Lübeck, Ratzeburger Allee 160, 23538, Lübeck, Germany

    Hauke Paulsen & Alfred X. Trautwein

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  1. Hauke Paulsen
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  2. Alfred X. Trautwein
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Correspondence to Hauke Paulsen .

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Paulsen, H., Trautwein, A.X. Density Functional Theory Calculations for Spin Crossover Complexes. In: Spin Crossover in Transition Metal Compounds III. Topics in Current Chemistry, vol 235. Springer, Berlin, Heidelberg. https://doi.org/10.1007/b95428

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  • DOI: https://doi.org/10.1007/b95428

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-40395-1

  • Online ISBN: 978-3-540-44984-3

  • eBook Packages: Springer Book Archive

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