Electronic ground state conformers of β-carotene and their role in ultrafast spectroscopy

Vladimír Lukeš, Niklas Christensson, Franz Milota, Harald F. Kauffmann, Jürgen Hauer

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

We present a study of ground state conformations of all-trans β-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 β-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.

Original languageEnglish
Pages (from-to)122-127
Number of pages6
JournalChemical Physics Letters
Volume506
Issue number1-3
DOIs
StatePublished - 11 Apr 2011
Externally publishedYes

Fingerprint

Dive into the research topics of 'Electronic ground state conformers of β-carotene and their role in ultrafast spectroscopy'. Together they form a unique fingerprint.

Cite this