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

摘要: Abstract Submillimeter spectra of three isotopomers propyne containing one 13C atom were recorded in natural isotopic composition the region 426 GHz–785 GHz. Additional measurements carried out near 110 GHz. Combining these with earlier data resulted greatly improved spectroscopic parameters which permit reliable extrapolations up to about 1.5 THz. Coupled cluster quantum-chemical calculations order assess differences between equilibrium and ground state rotational many other species evaluate semi-empirical structural parameters. In addition, we estimated main two atoms, have not yet been studied laboratory, but may be detectable astronomical sources a large amount compared dominant 12C.