Rotational spectra of rare isotopic species of bromofluoromethane: Determination of the equilibrium structure from ab initio calculations and microwave spectroscopy

2007 ◽  
Vol 127 (16) ◽  
pp. 164302 ◽  
Author(s):  
Cristina Puzzarini ◽  
Gabriele Cazzoli ◽  
Agostino Baldacci ◽  
Alessandro Baldan ◽  
Christine Michauk ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Equilibrium Structure ◽  
Microwave Spectroscopy ◽  
Rotational Spectra ◽  
Isotopic Species

scholarly journals Laboratory spectroscopic study of isotopic thioformaldehyde, H2CS, and determination of its equilibrium structure

2019 ◽  
Vol 621 ◽  
pp. A143 ◽  
Author(s):  
Holger S. P. Müller ◽  
Atsuko Maeda ◽  
Sven Thorwirth ◽  
Frank Lewen ◽  
Stephan Schlemmer ◽  
...  
Keyword(s):  
Structural Parameters ◽  
Laboratory Data ◽  
Abundant Species ◽  
Equilibrium Structure ◽  
Natural Isotopic Composition ◽  
Spectroscopic Parameters ◽  
Rotational Spectra ◽  
Isotopic Species ◽  
Semi Empirical

Context. Thioformaldehyde is an abundant molecule in various regions of the interstellar medium. However, available laboratory data limit the accuracies of calculated transition frequencies in the submillimeter region, in particular for minor isotopic species. Aims. We aim to determine spectroscopic parameters of isotopologs of H2CS that are accurate enough for predictions well into the submillimeter region. Methods. We investigated the laboratory rotational spectra of numerous isotopic species in natural isotopic composition almost continuously between 110 and 377 GHz. Individual lines were studied for most species in two frequency regions between 566 and 930 GHz. Further data were obtained for the three most abundant species in the 1290−1390 GHz region. Results. New or improved spectroscopic parameters were determined for seven isotopic species. Quantum-chemical calculations were carried out to evaluate the differences between ground state and equilibrium rotational parameters to derive semi-empirical equilibrium structural parameters. Conclusions. The spectroscopic parameters are accurate enough for predictions well above 1 THz with the exception of H213C34S where the predictions should be reliable to around 700 GHz.

Rotational spectra, conformational structures and dipole moments of 2-(ethylthio)ethanol by jet-cooled FTMW and ab initio calculations

2004 ◽  
Vol 223 (1) ◽  
pp. 9-19 ◽  
Author(s):  
R.D. Suenram ◽  
D.F. Plusquellic ◽  
F.J. Lovas ◽  
A.R. Hight Walker ◽  
Qiang Liu ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Dipole Moments ◽  
Rotational Spectra
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