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Ab initio quantum study of UV absorption spectra of cis- and trans-hexatriene

The vibronic structure of the UV-absorption spectra of cis- and trans-hexatriene is revisited in a comparative theoretical investigation. The multidimensional potential energy surfaces of the relevant 1A1 (1Ag) and 1B2 (1Bu) electronic states are obtained from CASPT2 and MRCI ab initio calculations...

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Hauptverfasser: Komainda, Adrian (VerfasserIn) , Zech, Alexander (VerfasserIn) , Köppel, Horst (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 9 January 2015
In: Journal of molecular spectroscopy
Year: 2015, Jahrgang: 311, Pages: 25-35
ISSN:1096-083X
DOI:10.1016/j.jms.2014.12.022
Online-Zugang:Resolving-System, lizenzpflichtig, Volltext: https://doi.org/10.1016/j.jms.2014.12.022
Verlag, lizenzpflichtig, Volltext: http://www.sciencedirect.com/science/article/pii/S0022285214002720
Volltext
Verfasserangaben:A. Komainda, A. Zech, H. Köppel

MARC

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