The browser you are using is not supported by this website. All versions of Internet Explorer are no longer supported, either by us or Microsoft (read more here: https://www.microsoft.com/en-us/microsoft-365/windows/end-of-ie-support).

Please use a modern browser to fully experience our website, such as the newest versions of Edge, Chrome, Firefox or Safari etc.

Tönu Pullerits. Portrait.

Tönu Pullerits

Professor

Tönu Pullerits. Portrait.

Excited states of carotenoid in LH2 : An ab initio study

Author

  • Zhi He
  • Villy Sundström
  • Tõnu Pullerits

Summary, in English

In order to understand the origin of ultrafast carotenoid bandshifts upon photoexcitation of bacteriochlorophyll (BChl) molecules in antenna complexes of photosynthetic purple bacteria, we have performed sa-CASSCF(8,7)/6-31G (and 6-31G*) calculations for the low-lying excited states of the carotenoid rhodopin glucoside (RG). The LH2 environment was simulated via atomic point charges to represent the electrostatic field of the ground and the Qy excited states of BChls near the carotenoid. The calculations showed that excitation of the B800 BChls yields a significant blue-shift of the carotenoid S2 energy in good agreement with experiments. We also found that the lowest triplet state energy of the RG is below 0.78 eV, which is lower than the energy of 1O2* (0.97 eV), in accord with the role of carotenoids as photoprotectors.

Department/s

  • Chemical Physics

Publishing year

2001-02-02

Language

English

Pages

159-167

Publication/Series

Chemical Physics Letters

Volume

334

Issue

1-3

Document type

Journal article

Publisher

Elsevier

Topic

  • Atom and Molecular Physics and Optics

Status

Published

ISBN/ISSN/Other

  • ISSN: 0009-2614