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Computational Approaches to Determining Accurate Band Strengths

Published online by Cambridge University Press:  12 April 2016

Stephen R. Langhoff  and
Charles W. Bauschlicher Jr.
Stephen R. Langhoff
Affiliation:
NASA Ames Research Center, Moffett Field, CA 94035, USA
Charles W. Bauschlicher Jr.
Affiliation:
NASA Ames Research Center, Moffett Field, CA 94035, USA

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With the advent of high-speed computing and improved algorithms, computational chemistry techniques have become competitive with the best experimental techniques for determining line strengths for rovibrational and electronic transitions in molecular systems (Bauschlicher k Langhoff 1991). This is particularly the case at high temperatures where the molecules are highly rotationally excited. While it is difficult to measure line strengths at stellar temperatures, the theoretical values can be very reliable if a globally accurate transition moment function (TMF) is used in conjunction with high-quality experimental or theoretical potentials.

Type
Research Article
Information
International Astronomical Union Colloquium , Volume 146: Molecules in the Stellar Environment , 1994 , pp. 310 - 325
Copyright
Copyright © Springer-Verlag 1994

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