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中文摘要：
利用Gaussian03程序包,在B3P86/cc-PV5Z水平上对自由基A1H2分子基态X^2A1几何结构进行优化计算,得到其平衡几何结构、谐振频率和转动常数等性质参数;采用乘积近似法构建合理配分函数模型,计算了自由基A1H2分子基态X^2A1从低温20K到高温6000K温度范围内的总配分函数,把20～6000K的温度范围划分为五个区间段,然后用一个温度T的四阶多项式对在这五个温度区间段的总配分函数进行拟合,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、准确地获得该分子在所研究温度范围内任意温度的总的配分函数。
英文摘要：
The geometrical structure of free radical A1H2 molecule has been optimized at B3P86/cc-PV5Z level using Gaussian03 program. Furthermore, we gained its equilibrium geometry, vibrational frequencies and rotational constants et al. The total internal partition functions based on A1H2 with the product approximation are calculated for temperatures from 20 to 6000 K. The temperature range is divided into five regions, the calculated total internal partition functions are fit to a four-order polynomial expression in T, and the coefficients are evaluated in five temperature regions. This model provides a rapid and accurate calculation of the total internal partition functions at the temperature from 20 to 6000 K.
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