Millimeter-wave spectroscopy of phenyl isocyanate

Schwarz, Cara E.

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https://hdl.handle.net/2142/79232 Copy

Description

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.

Issue Date

22-Jun-15

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79232

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