摘要
采用乘积近似法构建配分函数合理模型,计算了SO_2分子的总配分函数.利用所得的配分函数、将常温下的无转动跃迁矩平方近似为一常数并应用于高温及Herman-Wallis因子系数,编制光谱程序,计算了烟道气体SO_2分子三个主要跃迁带100-000、001-000和101-000不同温度段的光谱强度和吸收系数.结果表明,计算所得的配分函数和谱线强度与数据库相比,不管是常温296 K还是高温3000 K,都吻合较好,相对偏差都在3%以下,这说明构建的配分函数模型和编制的程序是可靠的,在此基础上,进一步计算了各跃迁带在不同温度的吸收系数.从模拟光谱图可看出,强度随着温度升高明显减小,谱带带心没变,峰值波数向两边偏移;吸收系数随着温度升高也减少,其中在3000 K以下吸收峰位置增宽,到高达4000 K以上基本不再变换,这为监测烟道气体环境污染提供实验和理论参考.
The total internal partition functions of SO2 flue gas are calculated with the product approximation. Using the calculated transition moment squared, Herma-Waills factor coefficients and the calculated partition functions, we computed the spectrum intensities and of 001-000 transitions of SO2 flue gas at 500K and 3000K. The results show that the calculated values of the total internal partition sums and spectrum intensities are all consistent with the data obtained from HITRAN04 database（the deviation value is less than 3%）. Such excellent agreements lend us much credibility in the calculations of spectrum absorption coefficients at different temperatures. From the spectral figs at different temperatures, we find that the intensities significantly reduce and the spectral band heart is invariable with the increase in temperature. The absorption coefficients will reduce with the increase in temperature, the absorption peak position will broaden below 3000K and basic invariant above 4000K. This will provide experimental and theoretical reference for monitoring flue gas environmental pollution.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2012年第5期813-819,共7页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(11147158
10965002)
江西省自然科学基金(201OGQW0031)
江西省教育厅科学技术项目(GJJ12483)
关键词
烟道气体SO2
光谱强度
吸收系数
SO2 flue gas
spectrum intensities
absorption coefficients
作者简介
伍冬兰（1978-），女，副教授，主要研究方向为分子势能函数与光谱分析．E—mail：wudonglan1216@sina．com
