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Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory

  • Chapter
Principles and Applications of Density Functional Theory in Inorganic Chemistry I

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

Abstract

After a brief introduction to the theory of time-dependent density functional theory (TDDFT), an overview is given of the recent literature on calculations of the electronic absorption spectra of transition-metal complexes. Various types of complexes are treated – organometallic complexes with carbonyl and cyclopentadienyl ligands, oxo and halide complexes (Werner complexes), metal α-diimine complexes and metallotetrapyrroles. The performance of the various GGA and hybrid functionals is discussed, as well as that of special shape-corrected functionals for the Kohn-Sham potential. The TM complexes are outside of the range of molecules for which B3LYP is parameterized, and this functional does not perform better than pure GGAs. The statistical average of the orbital dependent potentials (SAOP) functional for the Kohn-Sham potential appears to perform best. The strong dependence of the excitation energies on metal-ligand distances is stressed. A consequence is that a full assessment of the accuracy of the TDDFT method will have to include a full vibronic interaction treatment. A conservative estimate is that the accuracy of the best TDDFT methods for TM complexes, where errors of several tenths of an eV often occur, is somewhat lower than for simple benchmark molecules like N2, CO, and CH2O, where errors are often of the order of 0.1–0.2 eV.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università della Basilicata, Via N. Sauro 85, 85100, Potenza, Italy

    Angela Rosa & Giampaolo Ricciardi

  2. Afdeling Theoretische Chemie, Vrije Universiteit, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands

    Oleg Gritsenko & Evert Jan Baerends

Authors
  1. Angela Rosa
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  2. Giampaolo Ricciardi
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  3. Oleg Gritsenko
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  4. Evert Jan Baerends
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Correspondence to Evert Jan Baerends .

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© 2004 Springer-Verlag

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Rosa, A., Ricciardi, G., Gritsenko, O., Baerends, E.J. (2004). Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory. 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/b97937

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  • DOI: https://doi.org/10.1007/b97937

  • 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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