Computational Studies of Photodissociation, Photoinduced Isomerization, and Stereochemistry of Coordination Complexes
Justyna M. Zurek and Martin J. Paterson
Affiliation: Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, Scotland EH14 4AS.
Keywords: Inorganic photochemistry, Jahn-Teller theory, non-adiabatic chemistry, vibronic coupling.
Aspects of the theoretical and computational investigation of inorganic spectroscopy and photochemistry are
presented. We discuss the appearance of regions of strong non-adiabatic coupling such as Jahn-Teller couplings, pseudo-
Jahn-Teller couplings, and conical intersections that are general features in the photodissociation, photostereochemistry,
and photoisomerization reactions of coordination complexes. As well as reviewing important theoretical contributions to
the field we discuss four case studies that highlight aspects of the computational modeling of inorganic photochemical reactions.
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