Anharmonic Resonances among Low-Lying Vibrational Levels of Methyl Iso-Cyanide (H_3CNC)

Details Anharmonic Resonances among Low-Lying Vibrational Levels of Methyl Iso-Cyanide (H_3CNC) Anharmonic Resonances among Low-Lying Vibrational Levels of Methyl Iso-Cyanide (H_3CNC)

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confefa16p&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

Computer Science

Infrared/Raman (Vibrational)

Scientific paper

Vibrational levels up to 1000 wn of H_3C-N≡C are currently studied in FTIR spectra together with rotational transitions within these levels. This investigation comprises the low-lying excited vibrational levels of the CNC doubly degenerate bending vibration v8=1^± 1 (267.3 wn), v8=20,± 2 (524.6 wn (A), 545.3 wn (E)), and v8=3^± 1,± 3 (792.5 wn (A1+A2), 833.9 wn (E)), respectively, and the next higher fundamental level of the C-N valence vibration v4=1 (945 wn). All these vibrational levels exhibit cubic and quartic anharmonic resonances localized to moderate values of the rotational quantum number K≤10. Therefore the system of rovibrational levels has to be treated as a global polyad in order to describe all the available data quantitatively. The ground state constants have been improved considerably by extending the assignments to higher J/K rotational states both in the purely rotational spectra recorded in the ground vibrational level and in the ground state combination differences generated from the wavenumbers assigned in the fundamental ν_4 band. Similarities and differences with respect to isoelectronic molecules CH_3CN and CH_3CCH are discussed.

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