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

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autorschaft

  • Christel Nonnenberg
  • Stephan Grimm
  • Irmgard Frank

Externe Organisationen

  • Ludwig-Maximilians-Universität München (LMU)
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Seiten (von - bis)11585-11590
Seitenumfang6
FachzeitschriftJournal of Chemical Physics
Jahrgang119
Ausgabenummer22
Frühes Online-Datum21 Nov. 2003
PublikationsstatusVeröffentlicht - 8 Dez. 2003
Extern publiziertJa

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 Sachgebiete

Zitieren

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, Jahrgang 119, Nr. 22, 08.12.2003, S. 11585-11590.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › 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 Dez 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 ; Jahrgang 119, Nr. 22. S. 11585-11590.
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