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Quantum IR line list of NH3 and isotopologues for ISM and dwarf studies

Published online by Cambridge University Press:  21 March 2013

Xinchuan Huang
Affiliation:
SETI Institute, 189 Bernardo Ave, Suite 100, Mountain View, CA 94043, USA email: Xinchuan.Huang-1@nasa.gov
David W. Schwenke
Affiliation:
NASA Ames Research Center, Moffett Field, CA 94035, USA email: David.W.Schwenke@nasa.gov, Timothy.J.Lee@nasa.gov
Timothy J. Lee
Affiliation:
NASA Ames Research Center, Moffett Field, CA 94035, USA email: David.W.Schwenke@nasa.gov, Timothy.J.Lee@nasa.gov
Keeyoon Sung
Affiliation:
Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109, USA email: Keeyoon.Sung@jpl.nasa.gov, Linda.R.Brown@jpl.nasa.gov
Linda R. Brown
Affiliation:
Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109, USA email: Keeyoon.Sung@jpl.nasa.gov, Linda.R.Brown@jpl.nasa.gov
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Abstract

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Ammonia (NH3) was the first polyatomic molecule observed in the ISM. Its importance in interstellar molecules is only second to CO because its rovibrational spectroscopic signature can be used very effectively at deducing the conditions of the interstellar environment such as temperature and density, and because it is found in so many different interstellar objects in a wide temperature range. However, experimental determination of NH3 IR spectra is extremely difficult due to the large-amplutide inversion vibration, and the existing HITRAN2008 database for NH3 is limited in temperature, coverage, completeness, and accuracy. With rapid progress in theoretical chemistry and computational resources, now we are able to generate a highly reliable/accurate IR line list of NH3 (and its isotopologues) for astronomical studies. Exact quantum rovibrational computations on an empirically refined potential energy surface (with nonadiabatic corrections included) have achieved accuracies of 0.02-0.05 cm−1 (for line position) and better than 85-95% (for line intensity) for both NH3 and 15NH3 spectra. The unique feature of our work is that our predictions are essentially as accurate as reproducing existing measurements, suitable for synthetic simulation of various astrophysical environments or objects. The reliabilty and accuracy of our predictions for missing bands and higher energies computed on HSL-2 (Fig. 1) have been proved by the most recent high-resolution experiments and extended up to 7000 cm−1. See Huang et al. 2008, Huang et al. 2011, & Sung et al. 2012 for more details.

Type
Contributed Papers
Copyright
Copyright © International Astronomical Union 2013

References

Huang, X., Schwenke, D. W., & Lee, T. J. 2008, J. Chem. Phys., 129, 214304CrossRefGoogle Scholar
Huang, X., Schwenke, D. W., & Lee, T. J. 2011, J. Chem. Phys. 134 044320/044321Google Scholar
Sung, K., Brown, L. R., Huang, X., Schwenke, D. W., Lee, T. J., Coy, S. L., & Lehmann, K. K. 2012, J. Quant. Spectrosc. Radiat. Transfer, 113, 1066CrossRefGoogle Scholar