氧化亚氮分子配分函数的高温计算  

Calculation of the partition functions of N_2O molecule at high temperature

作　　者：宋晓书[1] 杨向东[2] 程新路[2] 

机构地区：[1]贵州师范大学理学院,贵州贵阳550001 [2]四川大学原子与分子物理研究所,四川成都610065

出　　处：《贵州教育学院学报》2007年第4期6-8,12,共4页Journal of Guizhou Educational College(Social Science Edition)

基　　金：国家自然科学基金(10574096);高等学校博士点专项科研基金(20050610010);贵州省教育厅自然科学基金(黔教科2006204)

摘　　要：在20-6000 K温度范围内,计算了N124O16的总配分函数。其中,转动配分函数考虑了离心扭曲修正,振动配分函数采用谐振子近似。20-6000 K的温度范围被划分为五区间段,计算的配分函数在这五个温度区间分别被拟合到一个温度T的四阶多项式,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、准确的获得分子在所研究温度范围内任意温度的总的配分函数。The total internal partition functions are calculated for temperatures from 20-6000 K for N2^14O^16.For rotational partition sums Qrot,the centrifugal distortion corrections are taken into account.The calculation method for the vibrational partition sums Qvib used is the harmonic oscillator approximation.The temperature range is divided into five regions and 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 allows a rapid and accurate calculation of the total internal partition functions at the temperature from 20-6000 K.

关 键 词：总配分函数 氧化亚氮 转动配分函数 振动配分函数 

分 类 号：O561[理学—原子与分子物理]