Electronic ground state conformers of beta-carotene and their role in ultrafast spectroscopy
- Author(s)
- Vladimir Lukes, Niklas Christensson, Franz Milota, Harald Kauffmann, Jürgen Hauer
- Abstract
We present a study of ground state conformations of all-trans beta-carotene using Density Functional Theory (DFT). To reproduce the carotenoid spectrum, the DFT approach was combined with the Multi-Reference Configuration Interaction. Our results show that the global minimum corresponds to an asymmetric structure where the b-ionone rings are twisted with respect to the polyene chain. The next higher-lying conformer is more s-cis symmetric and is populated at room temperature (30%). We discuss the relation of these conformers to S* and show that our model readily explains the temperature dependence and the narrowing of the ground state bleach at long population times.
- Organisation(s)
- Electronic Properties of Materials
- External organisation(s)
- Slovak University of Technology in Bratislava, Technische Universität Wien
- Journal
- Chemical Physics Letters
- Volume
- 506
- Pages
- 122-127
- No. of pages
- 6
- ISSN
- 0009-2614
- DOI
- https://doi.org/10.1016/j.cplett.2011.02.060
- Publication date
- 2011
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104017 Physical chemistry, 1030 Physics, Astronomy, 103040 Photonics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/056e26fc-bf90-44aa-bcfe-d0ccd379840c