Molecular structure and centrifugal distortion constants of isocyanic acid from the microwave, millimeter wave, and far-infrared spectra
1980; Elsevier BV; Volume: 79; Issue: 2 Linguagem: Inglês
10.1016/0022-2852(80)90217-9
ISSN1096-083X
Autores Tópico(s)Atmospheric Ozone and Climate
ResumoThe pure rotational spectra of HNCO and DNCO were measured in the far-infrared region from 80 to 350 cm−1 by a Fourier transform spectrometer with a resolution of 0.1 cm−1. The rRK branches were measured and assigned for HNCO from K = 1 to 6, and for DNCO from K = 3 to 8. The measured transition wavenumbers were analyzed together with the microwave and millimeter wave data reported by Hocking, Gerry, and Winnewisser [Can. J. Phys. 53, 1869–1901 (1975)] and with the far-infrared data of Krakow, Lord, and Neely [J. Mol. Spectrosc. 27, 148–176 (1968)] in the low-wavenumber region. The microwave and millimeter wave data of H15NCO, HN13CO, and HNC18O reported by Hocking et al. were reanalyzed assuming several centrifugal distortion constants to be identical with those of the normal species. The molecular structure of HNCO was reevaluated using a modified substitution method from the rotational constants obtained in this work. The molecule has a bent structure in a trans configuration with r(NH) = 0.995 Å, r(NC) = 1.314 Å, r(CO) = 1.668 Å, ∠HNC = 123.9°, and ∠NCO = 172.6°.
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