Quantum coherent dynamics of molecules: A simple scenario for ultrafast photoisomerization
نویسندگان
چکیده
We analyze the coherent dynamics of optically excited alkenes in a fully correlated 3d tight-binding model with extended Hubbard interactions. The scenario that emerges is that the steric repulsive interactions are the driving force behind ultrafast cis-trans photoisomerizations. This resolves the apparent discrepancy between values for the torsional stiffness obtained from band-structure potentials and from vibrational spectra. The mechanism is illustrated in quantitative detail for ethylene and is also shown to yield a promising scenario for the coherent dynamics of molecules like retinal.
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