Physics
Scientific paper
Jun 2011
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..confete02l&link_type=abstract
"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec
Physics
Atmospheric Species
Scientific paper
Following the "Best Theory + High-resolution Experimental Data" strategy, we have completed an initial CO{_2} infrared (IR) line list, denoted Ames-1. A procedure similar to the one used for ammonia is adopted to generate a global potential energy surface (PES), including various small corrections such as scalar relativity, extrapolation to the one-particle basis-set limit, and a higher-order correlation correction, followed by refinement using accurate high-resolution laboratory data. We will discuss limitations in the use of HITRAN data for the refinement step. The current PES yields uncertainties of 0.01-0.02 Cm-1for J=0-117 12C16O{_2} energy levels up to 13,845 Cm-1 above the zero-point level. Comparisons between Ames-1, HITRAN, and CDSD will be presented for room temperature as well as selected higher temperatures. Results for 13C, 14C, 17O, and 18O isotopologues will be presented, and the accuracy for isotopologues will be discussed. Limitations of the current PES and the Ames-1 line list together with strategies to improve these will be discussed.
X. Huang, D.W. Schwenke, and T.J. Lee, J. Chem. Phys. 129, 214304 (2008); J. Chem. Phys. 134, 044320/044321 (2011).
Huang Xinchuan
Lee Timothy J.
Schwenke David W.
Tashkun Sergey
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