Terahertz and infrared spectra of carbonyl fluoride, COF2: Vibration-rotation analyses of the four lowest bands, 2 nu(6), and nu(6) hot bands; (COF2)-C-13 ground state and nu(6) band

Abstract

The rotational spectrum of COF2 has been observed near 1, 1.6 and 2.5 THz as part of a continuing program to precisely characterize the spectra of atmospheric molecules. THz spectra of the ground, nu(2), nu(3), nu(5), and nu(6) states have been assigned, combined with other available rotational data and high resolution infrared data, and fit in a single calculation up to J approximate to 90 for a wide range of K-c. Watson IIIl S or I-r A parameters produce fits of essentially the same quality. A preliminary fit of the 2 nu(6) band is also reported as well as all hot bands in the nu(6) region which originate in the states below 1000 cm(-1). The THz rotational spectrum of naturally abundant (COF2)-C-13 in its ground vibrational state has also been observed and fit separately as has the infrared spectrum of its nu(6) band. These results provide more accurate prediction of high J rotational spectra and infrared spectra of the fundamental vibrations below 1000 cm(-1). (C) 2012 Elsevier Ltd. All rights reserved.