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CH_2~1aA_1分子高温下配分函数的计算方法 被引量：2

The calculation of CH_2~1A_1 total partiton function
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摘要 在20-6000K温度范围内，计算了CH2的总配分函数．其中，转动配分函数考虑了离心扭曲修正，在配分函数的计算过程中发现，CH2α^-1A1分子的离心效应对于总的配分函数值在较高温度下的影响是显著的．振动配分函数采用谐振子近似．20-6000K的温度范围被划分为五区间段．计算的总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 CH2α^-1A1. For rotational partition sums sQrot the centrifugal distortion corrections are taken into account. During the process of calculation of the partition function, we find that the centrifugal effect is significant under high temperature. The calculation method for the vibrational partition sums sQvib 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.
作者 黄晓玉
机构地区 四川大学原子与分子物理研究所
出处 《西南民族大学学报（自然科学版）》 CAS 2008年第4期755-757,共3页 Journal of Southwest Minzu University(Natural Science Edition)
关键词 CH2分子 离心岐变 高温 总的配分函数 methylene centrifugal effect high temperature total partition function CH2α^-1A1
分类号 O561.2 [理学—原子与分子物理]
作者简介 黄晓玉（1985-），女，四川大学原子与分子物理研究所硕士研究生
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参考文献15

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共引文献9

同被引文献19

  • 1宋晓书,令狐荣锋,李德华,闫安英.20~6000K温度范围内二氧化碳配分函数的计算(英文)[J].原子与分子物理学报,2007,24(3):647-652. 被引量：9
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引证文献2

二级引证文献7

西南民族大学学报（自然科学版）
2008年 第4期

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