Toward a Global Model of Low-Lying Vibrational States of CH_3CN: the v_4 = 1 State at 920 cm-1 and its Interactions with Nearby States

Details Toward a Global Model of Low-Lying Vibrational States of CH_3CN: the v_4 = 1 State at 920 cm-1 and its Interactions with Nearby States Toward a Global Model of Low-Lying Vibrational States of CH_3CN: the v_4 = 1 State at 920 cm-1 and its Interactions with Nearby States

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..conferc12m&link_type=abstract

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

Physics

Microwave (Rotational)

Scientific paper

Methyl cyanide, CH_3CN, is an important interstellar molecule, in particular in hot and dense molecular cores, and it may play a role in the atmospheres of planets or of Titan. Therefore, we have recorded extensive rotational and rovibrational spectra up to ˜ 1.6 THz and ˜ 1500 cm-1, respectively. The present investigation extends our analysis of states with v_8 ≤ 2 at vibrational energies below 740 cm-1 and takes into consideration findings from an analysis of the ν _4 band and the higher-lying ν _7 (at ˜1042 cm-1) and 3ν _8 ^1 (at ˜1078 cm-1) bands. The rotational data extend to J = 87 and K = 15, infrared assignments currently extend to 55 and 12, respectively. Parameters affecting only v_7 = 1 or v_8 = 3 as well as some additional interaction parameters were kept fixed to values from (b). The largest perturbations of v_4 = 1 are caused by a Δ k = 0, Δ l = 3 interaction with v_8 = 3 at K = 8. Despite the inclusion of the interaction parameter and a centrifugal distortion correction, residuals amount to more than 200 MHz very close to the resonance. Removal of these residuals probably requires explicit inclusion of v_8 = 3 data. Several additional perturbations exist at lower as well as higher K with v_8 = 2, v_7 = 1 and v_8 = 3. Higher values of K are difficult to reproduce in spite of an extensive set of distortion parameters which, at highest orders, have rather large magnitudes, possibly indicating unaccounted interactions which would probably occur with states even higher than v_8 = 3.
H. S. P. Müller et al., contribution WG03, presented at the 62nd International Symposium on Molecular Spectroscopy, June 18-22, 2007, Columbus, Ohio, USA.
A.-M. Tolonen et al., J. Mol. Spectrosc. 160 (1993) 554-565.

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