Rotational spectroscopy of singly 13C substituted isotopomers of propyne and determination of a semi-empirical equilibrium structure

Publication date: 5 May 2020Source: Journal of Molecular Structure, Volume 1207Author(s): Holger S.P. Müller, Sven Thorwirth, Frank LewenAbstractSubmillimeter spectra of three isotopomers of propyne containing one 13C atom were recorded in natural isotopic composition in the region of 426 GHz–785 GHz. Additional measurements were carried out near 110 GHz. Combining these with earlier data resulted in greatly improved spectroscopic parameters which permit reliable extrapolations up to about 1.5 THz. Coupled cluster quantum-chemical calculations were carried out in order to assess the differences between equilibrium and ground state rotational parameters of these and many other isotopic species to evaluate semi-empirical equilibrium structural parameters. In addition, we estimated the main spectroscopic parameters of the isotopomers of propyne with two 13C atoms, which have not yet been studied in the laboratory, but which may be detectable in astronomical sources with a large amount of 13C compared to the dominant 12C.
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research