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 - <p style="text-align: justify;">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 $Q_{rot}$&nbsp;adopt the WATSON rigid rotator model, which take into account centrifugal distortion corrections. The vibrational partition sums $Q_{vib}$&nbsp;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.</p>