Computation of Excited States of Transition Metal Complexes

Nuno Miguel da Silva Almeida, Russell Graham McKinlay, Martin J Paterson

Research output: Chapter in Book/Report/Conference proceedingChapter (peer-reviewed)

4 Citations (Scopus)

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.
Original languageEnglish
Title of host publicationComputational Studies in Organometallic Chemistry
Place of PublicationHeidelberg
PublisherSpringer International Publishing
Pages107-138
Number of pages32
ISBN (Electronic)9783319316383
ISBN (Print)9783319316369
DOIs
Publication statusPublished - 2016

Publication series

NameStructure and Bonding
PublisherSpringer International Publishing
Volume167
ISSN (Print)0081-5993

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    Almeida, N. M. D. S., McKinlay, R. G., & Paterson, M. J. (2016). Computation of Excited States of Transition Metal Complexes. In Computational Studies in Organometallic Chemistry (pp. 107-138). (Structure and Bonding; Vol. 167). Springer International Publishing. https://doi.org/10.1007/430_2014_151