15min:

TIMOTHY J. LEE, MS 245-1, NASA Ames Research Center, Moffett Field, CA, 94035; XINCHUAN HUANG, SETI Institute, 189 Bernardo Ave, Suite 100, Mountain View, CA, 94043; DAVID W. SCHWENKE, MS T27B-1, NASA Ames Research Center, Moffett Field, CA, 94035; AND SERGEY TASHKUN, Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics, SB, Russian Academy of Science, 634055, Tomsk, Russia.

Following the "Best Theory + High-resolution Experimental Data" strategy, we have completed an initial CO₂ infrared (IR) line list, denoted Ames-1. A procedure similar to the one used for ammonia\footnoteX. Huang, D.W. Schwenke, and T.J. Lee, J. Chem. Phys. \underline\textbf129, 214304 (2008); J. Chem. Phys. \underline\textbf134, 044320/044321 (2011). 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 ¹²C¹⁶O₂ 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.