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DFT Computation of Relative Spin-State Energetics of Transition Metal Compounds

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Principles and Applications of Density Functional Theory in Inorganic Chemistry I

Part of the book series: Structure and Bonding ((STRUCTURE,volume 112))

Abstract

DFT is often used to predict the energetics of transition metal compounds. In particular, energy differences between states of different spin are of great interest. This review discusses the accuracy of such computations for spin-state splittings of monometallic complexes where the differences in spin-pairing occur mostly or exclusively on the metal itself. Large differences are found for computed splittings using different functionals, in particular between pure and hybrid functionals. An optimum exact exchange admixture of ~15% seems to yield accurate results in many cases, but experimental and especially theoretical uncertainties suggest that this should not be relied upon, and the development of new functionals is seen to be highly desirable.

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Abbreviations

TM:

Transition Metal

DFT:

Density functional theory

HF:

Hartree-Fock

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Acknowledgements

Dr. F. R. Manby is thanked for helpful comments. JNH is an EPSRC advanced research fellow.

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Authors and Affiliations

  1. School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, UK

    Jeremy N. Harvey

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  1. Jeremy N. Harvey
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Correspondence to Jeremy N. Harvey .

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© 2004 Springer-Verlag

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Harvey, J.N. (2004). DFT Computation of Relative Spin-State Energetics of Transition Metal Compounds. In: Principles and Applications of Density Functional Theory in Inorganic Chemistry I. Structure and Bonding, vol 112. Springer, Berlin, Heidelberg. https://doi.org/10.1007/b97939

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  • DOI: https://doi.org/10.1007/b97939

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-21860-9

  • Online ISBN: 978-3-540-40924-3

  • eBook Packages: Springer Book Archive

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