期刊
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
卷 109, 期 16, 页码 2697-2706出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jqsrt.2008.06.006
关键词
Partition sum; Methane; Computational spectroscopy; Rovibrational spectroscopy; Spectroscopic databases
资金
- CNRS
The total internal partition function of methane is revisited to provide reliable values at high temperature. A multi-resolution approach is used to perform a direct summation over all the rovibrational energy levels up to the dissociation limit. A computer code is executable on line at the URL: http://icb.u-bourgogne.fr/JSP/TIPS.jsp to allow the calculation of the partition sum of methane at temperatures up to 3000K. It also provides detailed information on the density of states in the relevant spectral ranges. The recommended values include uncertainty estimates. It is shown that at the upper limit of 3000 K, the systematic error (underestimation) of previous calculations (HITRAN 2004) reaches -50% equivalent to a temperature error of the order of +200 K. (C) 2008 Elsevier Ltd. All rights reserved.
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