High resolution rotational spectrum of FCO2 radical (extension to lower frequencies)

Ab initio study of spectroscopic constants and anharmonic force field of FCO2 radical

“…The equilibrium sextic centrifugal distortion constants (A-reduction) calculated by B3PW91 and B3LYP are shown in Table 5. The only available experimental value is for U KJ [16] while other computed values are regarded as predictions. There is a good agreement when comparing the experiment and theoretical values.…”

“…Their experimental results were confirmed by ab initio calculations at the level of open-shell coupled cluster theory using large basis set (TZ2Pf, cc-pCVQZ, etc.). Subsequently, in 2007, they extended the measurement of the radical FCO 2 to the lower frequency region with the Prague microwave spectrometer [16]. They significantly improved the determination of the ground state constants.…”

“…They obtained the new fine and hyperfine parameters and significantly improved rotational and centrifugal distortion constants of the ground state of FCO 2 . Experimental studies of FCO 2 [12][13][14][16][17][18] were usually supported by quantum chemistry calculations that facilitate the interpretation of the observed spectra and the data processing. Besides those experimental investigations, purely theoretical studies of the radical FCO 2 were also reported.…”

High-resolution FTIR study of the CO stretching band ν4 of the fluoroformyloxyl radical, FCO2

“…Argüello et al have reported [9] the analysis of the visible and IR spectra of FCO 2 isolated in inert gas matrices, leading to the assignment of all six fundamental vibrations on the basis of C 2v symmetry. This radical has recently been detected by high-resolution millimetre-wave and infrared spectroscopy in the gas phase [10][11][12]. The latter millimetre-wave study [12] includes details on the fine and hyperfine structures that are supported by the recent analysis of the electron paramagnetic resonance (EPR) spectrum of FCO 2 [13].…”

“…It is believed that this work will favor its spectroscopic detection in the upper atmosphere in the near future. This analysis awaited the accurate determination of the molecular constants of the radical in theX 2 B 2 ground electronic state that are now available [10][11][12].…”