Ab initio molecular dynamics at the RHFr3-21G level have been ## Ž . performed to study interconversion pathways bond rotation and ring inversion of the protonated -ionone Schiff base. Starting with different stationary points on the Born᎐Oppenheimer potential energy surface, the trajectories ar
✦ LIBER ✦
Fast Photoisomerization of a Rhodopsin Model—An Ab Initio Molecular Dynamics Study
✍ Scribed by Volker Buß; Oliver Weingart; Minoru Sugihara
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 119 KB
- Volume
- 39
- Category
- Article
- ISSN
- 0044-8249
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A systematic ab initio investigation of the complexes rationalized in terms of the electrostatic fields generated by the interacting molcules. Higher binding energies have been benzene/halogen molecules is presented. For the whole halogen series, the T-shaped geometry is clearly favored calculated o