화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.122, No.2, 582-589, 2018
High-Resolution Infrared Spectra of the nu(1) Fundamental Bands of Mono-Substituted C-13 Propyne Isotopologues
We present a combined experimental and ab initio study on the jet-cooled high-resolution infrared spectra of the nu(1) (acetylenic stretch) fundamental band for three isotopologues of propyne: (CH3C)-C-13-C-12 (CH)-C-12, (CH3C)-C-12-C-13 (CH)-C-12, and (CH3C)-C-12-C-12 (CH)-C-13. The experimental spectra are recorded in natural abundance using a continuous supersonic expansion of regular propyne diluted in argon and helium, in combination with continuous wave cavity ring-down spectroscopy (cw-CRDS). The fully rotationally resolved K' = 0 and 1 subbands of all three monosubstituted C-13 isotopologues have been measured near 3330 cm(-1), and their spectroscopic analysis is presented here for the first time. The assignment of the bands and perturbation analysis are assisted by high level ab initio calculations at the CCSD(T) level of theory, from which vibrational frequencies, rotational constants, and Fermi resonances are predicted for each isotopologue.