Volume 2, Issue 2
Theoretical Studies of Partition Functions of Flue Gas $SO_2$-Isotope

J. At. Mol. Sci., 2 (2011), pp. 170-178.

Published online: 2011-02

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• 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.

• Keywords

flue gas, $SO_2$, isotope, partition functions.

wudonglan1216@sina.com (Dong-Lan Wu)

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@Article{JAMS-2-170, author = {Dong-Lan and Wu and wudonglan1216@sina.com and 6150 and College of Mathematic and Physical, Jinggangshan University, Ji’an 343009, China and Dong-Lan Wu and An-Dong and Xie and and 6151 and College of Mathematic and Physical, Jinggangshan University, Ji’an 343009, China and An-Dong Xie and Hui-Jun and Wan and and 6152 and College of Mathematic and Physical, Jinggangshan University, Ji’an 343009, China and Hui-Jun Wan}, title = {Theoretical Studies of Partition Functions of Flue Gas $SO_2$-Isotope}, journal = {Journal of Atomic and Molecular Sciences}, year = {2011}, volume = {2}, number = {2}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.111210.122310a}, url = {http://global-sci.org/intro/article_detail/jams/8122.html} }
TY - JOUR T1 - Theoretical Studies of Partition Functions of Flue Gas $SO_2$-Isotope AU - Wu , Dong-Lan AU - Xie , An-Dong AU - Wan , Hui-Jun JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 170 EP - 178 PY - 2011 DA - 2011/02 SN - 2 DO - http://doi.org/10.4208/jams.111210.122310a UR - https://global-sci.org/intro/article_detail/jams/8122.html KW - flue gas, $SO_2$, isotope, partition functions. AB -

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.

Dong-Lan Wu, An-Dong Xie & Hui-Jun Wan. (2019). Theoretical Studies of Partition Functions of Flue Gas $SO_2$-Isotope. Journal of Atomic and Molecular Sciences. 2 (2). 170-178. doi:10.4208/jams.111210.122310a
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