Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 1-4 |
| Seitenumfang | 4 |
| Fachzeitschrift | Journal of molecular spectroscopy |
| Jahrgang | 274 |
| Ausgabenummer | 1 |
| Publikationsstatus | Veröffentlicht - Apr. 2012 |
Abstract
The pure rotational spectrum of benzanthrone an oxygenated polyaromatic hydrocarbon has been recorded and assigned in the region 7-61 GHz. An initial analysis, guided by ab initio molecular orbital predictions, of frequency-scanned Stark modulated, jet-cooled millimeter wave absorption spectra (48-87 GHz) yielded a preliminary set of molecular constants. Subsequent spectral analysis at higher resolution was carried out with Fourier Transform Microwave (FT-MW) spectroscopy (13-18 GHz) of a supersonic rotationally cold molecular expansion. The high spectral resolution of the FT-MW instrument provided an improved set of molecular constants. Density Functional Theory (DFT) calculations at the B3LYP/6-311+G ** level of theory closely predict the experimental rotational and centrifugal distortion constants.
ASJC Scopus Sachgebiete
- Physik und Astronomie (insg.)
- Atom- und Molekularphysik sowie Optik
- Chemie (insg.)
- Spektroskopie
- Chemie (insg.)
- Physikalische und Theoretische Chemie
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in: Journal of molecular spectroscopy, Jahrgang 274, Nr. 1, 04.2012, S. 1-4.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - FTMW and millimeter wave spectroscopy of benzanthrone
AU - McNaughton, Don
AU - Godfrey, Peter D.
AU - Grabow, Jens Uwe
N1 - Funding Information: We gratefully acknowledge support from Australian Research Council (DMcN), and the Deutsche Forschungsgemeinschaft, the Land Niedersachsen (J.-U.G). We thank Dennis Wachsmuth for help with Fig. 3.
PY - 2012/4
Y1 - 2012/4
N2 - The pure rotational spectrum of benzanthrone an oxygenated polyaromatic hydrocarbon has been recorded and assigned in the region 7-61 GHz. An initial analysis, guided by ab initio molecular orbital predictions, of frequency-scanned Stark modulated, jet-cooled millimeter wave absorption spectra (48-87 GHz) yielded a preliminary set of molecular constants. Subsequent spectral analysis at higher resolution was carried out with Fourier Transform Microwave (FT-MW) spectroscopy (13-18 GHz) of a supersonic rotationally cold molecular expansion. The high spectral resolution of the FT-MW instrument provided an improved set of molecular constants. Density Functional Theory (DFT) calculations at the B3LYP/6-311+G ** level of theory closely predict the experimental rotational and centrifugal distortion constants.
AB - The pure rotational spectrum of benzanthrone an oxygenated polyaromatic hydrocarbon has been recorded and assigned in the region 7-61 GHz. An initial analysis, guided by ab initio molecular orbital predictions, of frequency-scanned Stark modulated, jet-cooled millimeter wave absorption spectra (48-87 GHz) yielded a preliminary set of molecular constants. Subsequent spectral analysis at higher resolution was carried out with Fourier Transform Microwave (FT-MW) spectroscopy (13-18 GHz) of a supersonic rotationally cold molecular expansion. The high spectral resolution of the FT-MW instrument provided an improved set of molecular constants. Density Functional Theory (DFT) calculations at the B3LYP/6-311+G ** level of theory closely predict the experimental rotational and centrifugal distortion constants.
KW - Laser ablation
KW - Microwave spectrum
KW - Millimeter wave spectrum
KW - Polyaromatic hydrocarbons
UR - http://www.scopus.com/inward/record.url?scp=84859642091&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2012.03.003
DO - 10.1016/j.jms.2012.03.003
M3 - Article
AN - SCOPUS:84859642091
VL - 274
SP - 1
EP - 4
JO - Journal of molecular spectroscopy
JF - Journal of molecular spectroscopy
SN - 0022-2852
IS - 1
ER -