光散射学报, 2009, 21 (3): 226, 网络出版: 2014-01-21
CO2同位素分子16O12C16O, 16O12C17O, 16O13C17O配分函数研究
Study on the Partition Functions of CO2 isotopmers 16O12C16O, 16O12C17O and 16O13C17O
CO2同位素分子 转动配分函数 振动配分函数 总内配分函数 CO2 isotopmers rotation partition sums vibration partition sums total internal partition function sums
摘要
本文主要研究了CO2的三种同位素分子16O12C16O , 16O12C17O ,16O13C17O 70 K~6000 K的总内配分函数 (TIPS)。在总内配分函数的计算中, 转动配分函数的计算采用了McDowell的解析式法, 振动配分函数则采用了简谐振动近似(HOA)获得。最后通过将两配分函数乘积近似计算得出TIPS, 并将其70~3000 K的数据和HITRAN04数据进行了比较, 发现所得结果和数据库符合的较好, 且其误差可以近似看成一条直线。并通过对误差的拟合修订了高温区(3000~6000 K)的计算数据, 给出了在高温下的较为准确的TIPS值。
Abstract
The total internal partition functions of the three isotopes of CO2 (16O12C16O, 16O12C17O and 16O13C17O) were calculated at the temperature range of 70 K~6000 K.The rotational partition sums (RPS) were calculated by using the non-rigid McDowel model, and the vibration partition sums (VPS) were calculated by using the harmonic oscillator approximation (HOA). After getting the RPS and VPS, the total internal partition function sums (TIPS) were calculated approximately by multiplying the RPS by VPS. It is found that from 70 K to 3000K, the results of TIPS calculated by this way are consistent with those offered by HITRAN04 database, and the errors shows linear correlation approximately. By fitting the errors, the TIPS values at high temperatures range of 3000K-6000K were obtained.
王君, 齐建起. CO2同位素分子16O12C16O, 16O12C17O, 16O13C17O配分函数研究[J]. 光散射学报, 2009, 21(3): 226. WANG Jun, QI Jian-qi. Study on the Partition Functions of CO2 isotopmers 16O12C16O, 16O12C17O and 16O13C17O[J]. The Journal of Light Scattering, 2009, 21(3): 226.
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