20~6000K温度范围内二氧化碳配分函数的计算(英文)

Total internal partition sums for the carbon dioxide in the temperature range 20～6000K

在20～6000K温度范围内，通过乘积近似计算了二氧化碳及其同位素的总的配分函数，其中振动配分函数用谐振子近似，转动配分函数考虑了离心扭曲修正．20-6000K温度范围被划分为五个小区间．在每一个小区间，计算的总的配分函数被拟合到一个温度T的四阶或五阶多项式，从而获得五个或六个拟合系数．通过这些拟合系数可以快速准确的获得分子在所研究温度范围内任意温度下的总配分函数．

The total internal partition functions have been calculated for temperatures from 20- 6000 K for CO2 and it＇ s isotopomers. The temperature range is divided into five regions and the calculated TIPS are fit to a three-order or four-order polynomial expression in T, and the coefficients are evaluated in five temperature regions. This allows a rapid and accurate calculation of the total internal partition functions at the temperature from 20-6000 K.