TY - JOUR
T1 - FTMW and millimeter wave spectroscopy of benzanthrone
AU - McNaughton, Donald
AU - Godfrey, Peter Douglas
AU - Grabow, Jens-Uwe
PY - 2012
Y1 - 2012
N2 - he 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 - he 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
UR - http://www.sciencedirect.com.ezproxy.lib.monash.edu.au/science/article/pii/S0022285212000379
U2 - 10.1016/j.jms.2012.03.003
DO - 10.1016/j.jms.2012.03.003
M3 - Article
SN - 0022-2852
VL - 274
SP - 1
EP - 4
JO - Journal of Molecular Spectroscopy
JF - Journal of Molecular Spectroscopy
ER -