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Title:Millimeter-wave spectroscopy of phenyl isocyanate
Author(s):Schwarz, Cara E.
Contributor(s):McMahon, Robert J.; Woods, R. Claude; Esselman, Brian J.; Haenni, Benjamin C.; Amberger, Brent K.
Subject(s):Structure determination
Abstract:Phenyl isocyanate (PhNCO) has been studied in the frequency range of 250-360 GHz, improving on rotational and centrifugal distortion constants based on previous spectroscopic studies between 4.7 and 40 GHz.footnote{A. Bouchy and G. Roussy, textit{Journal of Molecular Spectroscopy}. textbf{65} (1977), 395-404.}footnote{W. Kasten and H. Dreizler, textit{Z. Naturforsch}. textbf{42a} (1987), 79-82.} Using the rigid rotor/centrifugal distortion model, many transitions have been assigned for the ground state (approximately 2200 transitions) and the fundamental of the -NCO torsional vibration (approximately 1500 transitions) for J values ranging between 140 and 210 and K$_{prolate}$ values from 0 to 42. Beyond these K values, these two spectra show effects of perturbations with other vibrational states. Vibrational energy levels and vibration-rotation interaction constants were predicted using CFOUR at the CCSD(T)/ANO0 level. The two lowest energy excited vibrational modes are predicted to have energies of 47 cm$^{-1}$ (-NCO torsion) and 95 cm$^{-1}$ (in-plane -NCO wag). Fermi resonance between the first overtone of the -NCO torsional vibration (94 cm$^{-1}$) and the fundamental of the in-plane -NCO wag has been observed in the spectra of these two states. Analysis for vibrationally excited states up to ~190 cm$^{-1}$ is in progress.
Issue Date:22-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Date Available in IDEALS:2016-01-05

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