PROGRESS IN COMPUTING ACCURATE INFRARED LINELISTS FOR CO$_2$

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Following the "Best Theory + High-resolution Experimental Data" strategy, we have made progress on computing a reliable CO$_2$ infrared (IR) line list. A procedure that is similar to the one used for ammonia nderline{\textbf{129}}, 214304 (2008); \textit{J. Chem. Phys.} nderline{\textbf{132}}, \textit{submitted}, (2010).} is adopted to generate a global potential energy surface (PES), including various small corrections such as relativistic correction, basis-set extrapolation and a higher-order correlation correction, which will be followed by refinements using accurate high-resolution laboratory data. The purely \textit{ab initio} PES includes a long-range Morse-potential part and a short-range local interaction part. Finite-Field approximations were adopted in dipole moment calculations using the CCSD(T)/aug-cc-pVQZ level of theory. Quadruple moment terms were computed and included. Exact variational rovibrational calculations on the purely \textit{ab initio} PES and dipole surface have led to our first set of an IR line list. A comparison with HITRAN data will be discussed.

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Author Institution: SETI Institute, 515 N. Whisman Road, Mountain View, CA, 94043; MS T27B-1, NASA Ames Research Center, Moffett Field, CA, 94035; MS 245-1, NASA Ames Research Center, Moffett Field, CA, 94035

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