Year: 2011
Author: Dong-Lan Wu, An-Dong Xie, Hui-Jun Wan
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 2 : pp. 170–178
Abstract
The geometrical structure of flue gas $^{32}S^{16}O_2$ and $^{34}S^{16}O_2$ molecule have been optimized at B3P86/cc-PV5Z level using Gaussian03 program, we gain their equilibrium geometry, resonance frequency and rotational constants et al.. The total internal partition functions are calculated at the temperatures from 70 K to 6000 K for $^{32}S^P{16}O_2$ and $^{34}S^{16}O_2$ with the product approximation. Thereinto, the rotational partition sums $Q_{rot}$ adopt the WATSON rigid rotator model, which take into account centrifugal distortion corrections. The vibrational partition sums $Q_{vib}$ use the harmonic oscillator approximation model. It is found that the calculated total internal partition functions are consistent with those offered by HITRAN database from 70 K to 3000 K, and the errors shows linear correlation approximately. By fitting the errors, the total internal partition functions values at high temperature range of 3000 K to 6000 K were corrected. The corrected total internal partition functions are fitted to a four-order polynomial expression in $T,$ and the coefficients are gained at high temperature. This allows a rapid and accurate calculation of the total internal partition functions at the temperature from 3000 K to 6000 K.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.111210.122310a
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 2 : pp. 170–178
Published online: 2011-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 9
Keywords: flue gas $SO_2$ isotope partition functions.