Physics
Scientific paper
Jun 2011
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..confeti08m&link_type=abstract
"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec
Physics
Infrared/Raman
Scientific paper
We recenty reported assignments of specific infrared bands in the CO_2 νb{3} region (˜2350 wn) to (CO_2)_6, (CO_2)_7, (CO_2)_9, (CO_2)10, (CO_2)11, (CO_2)12, and (CO_2)13. Spectra are obtained by direct absorption using a rapid-scan tuneable diode laser spectrometer to probe a pulsed supersonic slit-jet expansion and assignments are facilitated by recent calculations of Takeuchi based on the Murthy potential. (CO_2)_6 is a symmetric top with S_6 point group symmetry which can be thought of as a stack of two planar cyclic trimers. (CO_2)13 is also an S_6 symmetric top, and consists of a single CO_2 monomer surrounded by an slightly distorted icosahedral cage. The remaining clusters are asymmetric tops without symmetry. Here we report additional CO_2 cluster results. Calculations based on the SAPT-s potential indicate that the structure of (CO_2)10 may be slightly different from that given by Takeuchi/Murthy. An additional band is observed for each of (CO_2)13 and (CO_2)10. A feature observed at 2378.2 wn is assigned as a (CO_2)_6 parallel combination band involving the sum of a fundamental and a low-lying intermolecular vibration. Most significantly, two bands are assigned to a second isomer of (CO_2)_6. This is also a symmetric top, but now with S_4 symmetry. The two symmetric hexamer isomers observed spectroscopically correspond well with the lowest energy structures given by both the SAPT-s and Murthy intermolecular potentials.
[1] J. Norooz Oliaee, M. Dehgany, N. Moazzen-Ahmadi, and A.R.W. McKellar, Phys. Chem. Chem. Phys. 13, 1297 (2011).
[2] H. Takeuchi, J. Phys. Chem. A 107, 5703 (2008); C.S. Murthy, S.F. O'Shea, and I.R. McDonald, Mol. Phys. 50, 531 (1983).
[3] R. Bukowski, J. Sadlej, B. Jeziorski, P. Jankowski, K. Szalewicz, S.A. Kucharski, H.L. Williams, and B.M. Rice, J. Chem. Phys. 110, 3785 (1999)
Dehghany M.
McKellar A. R. W.
Moazzen-Ahmadi Nasser
Norooz Oliaee J.
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