二氧化硅分子配分函数的研究

Study of the partition functions of SiO_2 molecules

在低温20K到高温6000K温度范围内,计算了16O28Si16O分子稳定结构的的总配分函数.其中,转动配分函数考虑了离心扭曲修正,振动配分函数采用谐振子近似.把20—6000K的温度范围划分为五区间段,计算的总配分函数在这五个温度区间分别被拟合到一个温度T的四阶多项式,从而在每个区间均得到五个拟合系数.由这些拟合系数就可以快速、准确地获得分子在所研究温度范围内任意温度的总的配分函数.

The total internal partition functions are calculated for 16O28Si16O at temperatures from 20—6000 K. In deducing the rotational partition sums Q_rot, the centrifugal distortion corrections are taken into account. The method used for calculating the vibrational partition sums Q_vib is the harmonic oscillator approximation. The temperature range is divided into five regions and the calculated total internal partition functions are fitted to a fourth-order polynomial in T, and the coefficients are evaluated in the five temperature regions. This permits rapid and accurate calculation of the total internal partition functions in the temperature range from 20—6000 K.