Abstract
We describe a systematic way of investigating photochemical reactions which consists in the followings steps: (i) ab initio calculation of potential energy surfaces, (ii) calculation of nonadiabatic coupling matrix elements, (iii) calculation of semiclassical transition probabilities, (iv) average of these probabilities to obtain a microca-nonical rate constant. An alternative promising method consists in extracting photochemical information from experiment by Fourier transforming spectroscopic band profiles. This gives a correlation function which provides very direct information on the short-time behaviour of the molecule.
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© 1980 D. Reidel Publishing Company
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Lorquet, J.C., Lorquet, A.J., Desouter-Lecomte, M. (1980). The Evolution of Electronically Excited Molecules. In: Daudel, R., Pullman, A., Salem, L., Veillard, A. (eds) Quantum Theory of Chemical Reactions. Quantum Theory Chemical Reactions, vol 2. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-9716-1_12
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DOI: https://doi.org/10.1007/978-94-010-9716-1_12
Publisher Name: Springer, Dordrecht
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