Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 114, Issue 12, Pages 4036-4044Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp909362c
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Funding
- German Science Foundation (DFG) [Ha2498/6]
- Collaborative Research Center [SFB 677]
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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 oil this surface yields simple interpretations of recent experimental data oil the ultrafast photochemical ring-opening of cyclohexadiene as well as predictions oil preferred product configurations. The feasibility of this system as a model for fulgide Molecular switches is discussed.
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