Restricted open-shell Kohn-Sham theory for π-π* transitions. II. Simulation of photochemical reactions

Research output: Contribution to journal › Article › Research › peer review

Authors

  • Christel Nonnenberg
  • Stephan Grimm
  • Irmgard Frank

External Research Organisations

  • Ludwig-Maximilians-Universität München (LMU)
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Details

Original languageEnglish
Pages (from-to)11585-11590
Number of pages6
JournalJournal of Chemical Physics
Volume119
Issue number22
Early online date21 Nov 2003
Publication statusPublished - 8 Dec 2003
Externally publishedYes

Abstract

The cis-trans isomerization in butadiene as well as the formation of an excimer with excited state molecular dynamics was observed. The conrotatory ring opening was observed for cyclohexadiene. The results show that ROKS is able to model the most relevant photoreactions in such systems. Condensed phase reactions were also accessible.

ASJC Scopus subject areas

Cite this

Restricted open-shell Kohn-Sham theory for π-π* transitions. II. Simulation of photochemical reactions. / Nonnenberg, Christel; Grimm, Stephan; Frank, Irmgard.
In: Journal of Chemical Physics, Vol. 119, No. 22, 08.12.2003, p. 11585-11590.

Research output: Contribution to journal › Article › Research › peer review

Nonnenberg C, Grimm S, Frank I. Restricted open-shell Kohn-Sham theory for π-π* transitions. II. Simulation of photochemical reactions. Journal of Chemical Physics. 2003 Dec 8;119(22):11585-11590. Epub 2003 Nov 21. doi: 10.1063/1.1623743
Nonnenberg, Christel ; Grimm, Stephan ; Frank, Irmgard. / Restricted open-shell Kohn-Sham theory for π-π* transitions. II. Simulation of photochemical reactions. In: Journal of Chemical Physics. 2003 ; Vol. 119, No. 22. pp. 11585-11590.
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