Pseudo-Jahn-Teller effect computation study

B. Computational Studies of the Pseudo-Jahn-Teller Effect 378... 

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 modem state-of-the-art computational techniques applied to transition metal systems. 

This list of contributions to this field in recent years is far from exhaustive, for a more in-depth discussion we direct the reader to the following reviews [30, 44, 71 ]. We now present in more detail aspects of the ongoing work in our group in this field. This is in order to further illustrate to the reader the type of chemistry and photo-induced effects that can be investigated using state-of-the-art computational methods on transition metal complexes and also complement the type of work already discussed above. The work presented below covers some of the salient aspects in theoretical study of the photochemistry of transition metal complexes, namely photodissociation, photoisomerization, non-adiabatic relaxation, Jahn-Teller and pseudo-Jahn-Teller effects, and the accurate analysis of electronic spectra of various transition metal complexes. 

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