理想空气的配分函数研究
Study on the Partition Function of the Ideal Air
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。
Abstract: 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.
文章引用：黄雪芬, 薛永飞, 涂运冲, 吴克启. 理想空气的配分函数研究[J]. 现代物理, 2011, 1(3): 66-71. http://dx.doi.org/10.12677/mp.2011.13011

参考文献

[1] 高执棣, 郭国霖. 统计热力学导论[M]. 北京: 北京大学出版社, 2004: 134-168, 216-219.
[2] 吕建良, 任维义, 王娟等. N2和CO气体的分子配分函数及其热力学性质研究[J]. 西华师范大学学报(自然科学版), 2008, 29(3): 222-227.
[3] 宋晓书, 令狐荣锋, 李德华等. 20~6000 K温度范围内二氧化碳配分函数的计算[J]. 原子与分子物理学报, 2007, 24(3): 647-652.
[4] 黄晓玉. CH2 1 A1 分子高温下配分函数的计算方法[J]. 西南民族大学学报自然科学版, 2008, 34(4): 755-757.
[5] 伍冬兰, 万慧军, 谢安东等. 二氧化硅分子配分函数的研究[J]. 物理学报, 2009, 58(11): 7411-7413.
[6] 王君, 齐建起. CO2同位素分子16O12C16O, 16012C17O, 16O13C17O 配分函数研究[J]. 光散射学报, 2009, 21(3): 226-231.
[7] 伍冬兰, 曾学锋, 张霭云等. 自由基NH2配分函数的计算[J]. 四川师范大学学报(自然科学版), 2010, 33(3): 352-355.
[8] 天津大学物理化学教研室. 物理化学(第4版)(下册)[M]. 北京: 高等教育出版社, 2001: 107.
[9] B. J. 英克莱兰(著), 龚少明(译). 统计热力学[M]. 上海: 上海科学技术出版社, 1980: 36-38, 62-66.
[10] J. Fischer, R. R. Gamache, A. Goldman, et al. Total internal partition sums for molecular species in the 2000 edition of the HITRAN database. Journal of Quantitative Spectroscopy and Radiative Transfer, 2003, 82(1-4): 401-412.
[11] 赫茨伯格(著), 王鼎昌(译). 分子光谱与分子结构: 双原子分子光谱, 第一卷[M]. 北京: 科学出版社, 1983.
[12] M. 卡普路斯, R. N. 波特(著), 王荣顺, 黄敬安(译). 原子与分子[M]. 北京: 科学出版社, 1986.
[13] R. R. Gamache, S. Kennedy, R. L. Hawkins, et al. Total internal partition sums for molecules in the terrestrial atmosphere. Journal of Molecular Structure, 2000, 517-518: 407-425.
[14] A. Goldman, R. R. Gamache, A. Perrin, J.-M. Flaud, C. P. Rinsland and L. S. Rothman. HITRAN partition functions and weighted transi-tion-moments squared. Journal of Quantitative Spectroscopy & Radia-tive Transfer, 2000, 66(5): 455-486.
[15] 肖慎修, 王崇愚, 陈天朗. 密度泛函理论的离散变分方法在化学和材料物理学中的应用[M]. 北京: 科学出版社, 1998: 1-7.
[16] M. W. Chase Jr. NIST-JANAF Thermochemical Tables, Fourth Edition, Part I, AI-Co. American Insti-tute of Physics and the American Chemical Society, Gaithersburg, 1998.