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Computation of Excited States of Transition Metal Complexes

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Computational Studies in Organometallic Chemistry

Part of the book series: Structure and Bonding ((STRUCTURE,volume 167))

Abstract

In this review we discuss the theory and application of methods of excited state quantum chemistry to excited states of transition metal complexes. We review important works in the field and, in more detail, discuss our own studies of electronic spectroscopy and reactive photochemistry. These include binary metal carbonyl photodissociation and subsequent non-adiabatic relaxation, Jahn–Teller and pseudo-Jahn–Teller effects, photoisomerization of transition metal complexes, and coupled cluster response theory for electronic spectroscopy. We aim to give the general reader an idea of what is possible from modern state-of-the-art computational techniques applied to transition metal systems.

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Acknowledgements

We thank the European Research Council for funding under the European Union’s Seventh Framework Programme (FP7/2007-2013)/ERC Grant No. 258990.

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Authors and Affiliations

  1. Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK

    Nuno M. S. Almeida, Russell G. McKinlay & Martin J. Paterson

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  1. Nuno M. S. Almeida
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  2. Russell G. McKinlay
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  3. Martin J. Paterson
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Correspondence to Martin J. Paterson .

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Editors and Affiliations

  1. Institute of Chemical Sciences, Heriot-Watt Unversity, Edinburgh, United Kingdom

    Stuart A. Macgregor

  2. Institut Charles Gerhardt; UMR 5253-CNRS-UM-ENSCM, Université de Montpellier; Place E. Bataillon, Montpellier, France

    Odile Eisenstein

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Almeida, N.M.S., McKinlay, R.G., Paterson, M.J. (2014). Computation of Excited States of Transition Metal Complexes. In: Macgregor, S., Eisenstein, O. (eds) Computational Studies in Organometallic Chemistry. Structure and Bonding, vol 167. Springer, Cham. https://doi.org/10.1007/430_2014_151

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