Quantum coherent dynamics of molecules: A simple scenario for ultrafast photoisomerization - art. no. 040701

Citation
Dp. Aalberts et al., Quantum coherent dynamics of molecules: A simple scenario for ultrafast photoisomerization - art. no. 040701, PHYS REV A, 6104(4), 2000, pp. 0701
Citations number
31
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW A
ISSN journal
10502947 → ACNP
Volume
6104
Issue
4
Year of publication
2000
Database
ISI
SICI code
1050-2947(200004)6104:4<0701:QCDOMA>2.0.ZU;2-0
Abstract
We analyze the coherent dynamics of optically excited alkenes in a fully co rrelated 3d tight-binding model with extended Hubbard interactions. The sce nario that emerges is that the steric repulsive interactions are the drivin g force behind ultrafast cis-trans photoisomerizations. This resolves the a pparent discrepancy between values for the torsional stiffness obtained fro m 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.