Nonadiabatic molecular dynamics study of the cis - Trans photoisomerization of azobenzene excited to the S 1 state

Marek Pederzoli, Jiří Pittner, Mario Barbatti, Hans Lischka

Research output: Contribution to journalArticle

80 Scopus citations

Abstract

Ab initio nonadiabatic dynamics simulations of cis-to-trans isomerization of azobenzene upon S 1 (n-π*) excitation are carried out employing the fewest-switches surface hopping method. Azobenzene photoisomerization occurs purely as a rotational motion of the central CNNC moiety. Two nonequivalent rotational pathways corresponding to clockwise or counterclockwise rotation are available. The course of the rotational motion is strongly dependent on the initial conditions. The internal conversion occurs via an S 0/S 1 crossing seam located near the midpoint of both of these rotational pathways. Based on statistical analysis, it is shown that the occurrence of one or other pathway can be completely controlled by selecting adequate initial conditions.

Original languageEnglish
Pages (from-to)11136-11143
Number of pages8
JournalJournal of Physical Chemistry A
Volume115
Issue number41
DOIs
StatePublished - Oct 20 2011

Fingerprint Dive into the research topics of 'Nonadiabatic molecular dynamics study of the cis - Trans photoisomerization of azobenzene excited to the S <sub>1</sub> state'. Together they form a unique fingerprint.

  • Cite this