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          Institute: MPI für Astronomie     Collection: Publikationen_mpia     Display Documents



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ID: 421335.0, MPI für Astronomie / Publikationen_mpia
S1<--S0 transition of 2,3-benzofluorene at low temperatures in the gas phase
Authors:Staicu, A.; Rouillé, G.; Henning, Th; Huisken, F.; Pouladsaz, D.; Scholz, R.
Language:English
Date of Publication (YYYY-MM-DD):2008
Title of Journal:Journal of Chemical Physics
Journal Abbrev.:JChPh
Volume:129
Issue / Number:7
Start Page:074302
End Page:074302-10
Sequence Number of Article:10.1063/1.2967186
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:The S1(1A')<--S0(1A') absorption spectrum of jet-cooled 2,3-benzofluorene (Bzf) has been measured by cavity ring-down spectroscopy. The potential energy surfaces of the Sn=0,1,2 states of Bzf have been investigated with calculations based on the time-dependent density functional theory (TD-DFT). At the B3LYP/TZ level of theory, TD-DFT does not deliver a realistic difference between the excited S1 and S2 potential energy surfaces, a problem which can be avoided by introducing a reference geometry where this difference coincides with the observation. In this geometry, an expression for the Herzberg-Teller corrected intensities of the vibronic bands is proposed, allowing a straightforward assignment of the observed a' modes below 900 cm-1, including realistic calculated intensities. For vibronic bands at higher energies, the agreement between calculated and observed modes is deteriorated by substantial Dushinsky rotations and nonparabolicities of the potential energy surface S1.
Free Keywords:density functional theory; excited states; organic compounds; potential energy surfaces; ultraviolet spectra; vibronic states; visible spectra
External Publication Status:published
Document Type:Article
Communicated by:N. N.
Affiliations:MPI für Astronomie
Identifiers:URL:http://adsabs.harvard.edu/abs/2008JChPh.129g4302S [ID No:1]
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