Computational photochemistry

Computational Photochemistry, Conical intersections, Radiationless decay, Ab initio... 

In order to computationally study these processes it is crucial to be able to model the radiationless nonadiabatic transitions. It is growth in this area that has catalyzed computational photochemistry and photobiology. The basics of the theory describing radiationless transitions are outlined below. 

Pierloot K (2004) Computational Photochemistry. In Michl J, Olivucci M (eds). Elsevier Amsterdam. 

Merchan M, Serrano-Andres L (2005) Ab Initio Methods for Excited States. In Olivucci M (ed) Computational Photochemistry, Elsevier, Amsterdam. 

With the continuous development of theoretical and computational photochemistry (162,163), also the available quantitative tools for predicting light-induced reactivity are improving rapidly. It is impossible here to cover the immense progress made in this field comprehensively, and therefore, the reader is encoiu-aged to consult and follow the relevant literatiu-e. As a starting point, we can only mention a few topics considered to be of prime interest for bioinorganic photosensitization and photocatalysis. 

We hope that this review has shown that ever more elaborate experimental and computational techniques continue to be applied to elucidate the structure, assign spectra, and rationalize photochemical reaction mechanisms in transition metal carbonyl complexes. These systems provide a wealth of fascinating vibronically induced chemistry that we are only beginning to understand, and it is expected that as experimental and computational techniques further evolve many more studies of these systems will take place. Transition metal carbonyl systems are of primary importance in organometallic chemistry and unsaturated complexes are of key importance in industrial synthesis. Their photochemistry has many aspects that require a true multi-disciplinary approach, requiring knowledge and expertise in the fields of transition metal chemistry, ultrafast spectroscopy, computational spectroscopy, computational photochemistry and conical intersection theory, Jahn-Teller... 

D. Rappoport, Computational photochemistry, in M. OHvucci, (Ed.), Computational and Theoretical Chemistry, Vol. 16, Elsevier, Amsterdam, 2005, Chapter 3 M. Amim, R. Ahlrichs, Geometry optimization in generalized natural internal Coordinates, J. Chem. Phys. Ill (1999) 9183. 

Selected theoretical and computational photochemistry references.16 480 534 535 538 603-610 Electrocyclic Photorearrangements... 

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