Details
| Original language | English |
|---|---|
| Pages (from-to) | 1-4 |
| Number of pages | 4 |
| Journal | Journal of molecular spectroscopy |
| Volume | 274 |
| Issue number | 1 |
| Publication status | Published - 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.
Keywords
- Laser ablation, Microwave spectrum, Millimeter wave spectrum, Polyaromatic hydrocarbons
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Chemistry(all)
- Spectroscopy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of molecular spectroscopy, Vol. 274, No. 1, 04.2012, p. 1-4.
Research output: Contribution to journal › Article › Research › 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 -