CO_2同位素分子^(16)O^(12)C^(16)O,^(16)O^(12)C^(17)O,^(16)O^(13)C^(17)O配分函数研究  

Study on the Partition Functions of CO_2 isotopmers ^(16)O^(12)C^(16)O,^(16)O^(12)C^(17)O and ^(16)O^(13)C^(17)O

作　　者：王君[1] 齐建起[2] 

机构地区：[1]四川理工学院理学院,自贡643000 [2]四川大学物理系,成都610064

出　　处：《光散射学报》2009年第3期226-231,共6页The Journal of Light Scattering

基　　金：四川理工学院人才引进科研项目(07ZR44)

摘　　要：本文主要研究了CO2的三种同位素分子16O12C16O,16O12C17O,16O13C17O70 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。The total internal partition functions of the three isotopes of CO2 （^16O^12C^16O,^16O^12C^17O and ^16O^13C^17O） 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.

关 键 词：CO2同位素分子 转动配分函数 振动配分函数 总内配分函数 

分 类 号：O561[理学—原子与分子物理]