Theoretical and Experimental Study of the Infrared Spectra of CO_2-(para-H_2)_2 Trimers

Details Theoretical and Experimental Study of the Infrared Spectra of CO_2-(para-H_2)_2 Trimers Theoretical and Experimental Study of the Infrared Spectra of CO_2-(para-H_2)_2 Trimers

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confemf02l&link_type=abstract

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

Physics

Infrared/Raman (Vibrational)

Scientific paper

The infrared spectra of several isotopologues of the CO_2-(para-H_2)_2 trimer have been predicted by applying exact basis-set calculations to a global potential energy surface which is defined as a sum of the accurately known two-body para-H_2--CO_2 and para-H_2--para-H_2 potentials. These results are compared with new spectroscopic measurements, for which sixteen transitions have been assigned. A reduced-dimension treatment of the para-H_2 rotation has been employed by performing an exact hindered-rotor average. Three-body effects and the quality of the potential are discussed. We present a new technique for representing the three-dimensional para-H_2 density in the body-fixed frame. It shown the two para-H_2 molecules are localized much more closely together than is the case for the two He atoms in the analogous CO_2--(He)_2 system.
H. Li, P.-N. Roy and R.J. Le Roy, J. Chem. Phys. (2010, submitted); K. Patkowski, W. Cencek, P. Jankowski, K. Szalewicz, J.B. Mehl, G. Garberoglio and A.H. Harvey, J. Chem. Phys. 129, 094304 (2010).
H. Li, P.-N. Roy and R.J. Le Roy, J. Chem. Phys. (2010 submitted).

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