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J Phys Chem A. 2010 Apr 1;114(12):4036-44. doi: 10.1021/jp909362c.

Photochemical ring-opening of cyclohexadiene: quantum wavepacket dynamics on a global ab initio potential energy surface.

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  • 1Institut für Physikalische Chemie, Christian-Albrechts-Universität, Olshausenstrasse 40, 24098 Kiel, Germany.


We have assembled a global CASSCF potential energy surface for the excited 2A state of the cyclohexadiene -hexatriene system, in two degrees of freedom, with full relaxation in all other degrees of freedom. Quantum wavepacket dynamics on this surface yields simple interpretations of recent experimental data on the ultrafast photochemical ring-opening of cyclohexadiene as well as predictions on preferred product configurations. The feasibility of this system as a model for fulgide molecular switches is discussed.

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