4 May 2010 Modeling of spectral signatures using ab initio calculations
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Advances in quantum chemistry in the 1990's have resulted in improvements in the modeling of molecules and in calculating energies, transition structures, and modes of vibration, resulting in the capability to approximate vapor-phase infrared spectral signatures of chemicals using ab-inito calculations. These approaches provide a means of deriving signatures of vapor-phase chemicals, or gases, whose spectra may be too difficult to measure through traditional means. The purpose of this paper will be to review the limitations and accuracies in the modeling of spectral signatures using different methods and basis sets. Comparisons will be made between calculated signatures and laboratory measured signatures.
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Jeffrey W. Mirick, Jeffrey W. Mirick, } "Modeling of spectral signatures using ab initio calculations", Proc. SPIE 7687, Active and Passive Signatures, 76870G (4 May 2010); doi: 10.1117/12.849555; https://doi.org/10.1117/12.849555

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