标题:
理想空气的配分函数研究Study on the Partition Function of the Ideal Air
作者:
黄雪芬, 薛永飞, 涂运冲, 吴克启
关键字:
理想空气, 氧氮分子, 配分函数, 内部配分函数, DFT量子计算Ideal Air; Oxygen and Nitrogen Molecules; Partition Function; the Total Internal Partition Functions; DFT Quantum Computing
期刊名称:
《Modern Physics》, Vol.1 No.3, 2011-11-25
摘要:
本文研究了空气的配分函数及其计算方法，文中分别采用统计方法和基于密度泛函理论(DFT)的量子计算方法来计算氧氮分子的配分函数，在配分函数分解定理的基础上进一步近似简化，得到氧氮分子总的内部配分函数的线性表达式。结果表明，2种方法的计算结果十分一致，简化计算结果与HITRAN数据库及国内外已有的结果进比较，误差约为1.0%。最后计算了空气的配分函数，得到结果。
The partition function of the air and its calculation method are studied in this paper. Statistical method and the quantum method which is based on the density functional theory (DFT) are used to calculate the partition functions of the oxygen molecule and nitrogen molecule. Further approximation and simplification was made here on the basis of the partition function decomposition theorem, the linear expressions of the total internal partition functions of the oxygen and nitrogen molecules were obtained. The results showed that the calculation results of these two methods were very consistent. The results of the simplified linear expressions were compared with the HITRAN database and existing results at home and abroad, the value of error was about 1%. Finally the calculation result of the partition function of the air was given.