氢同位素转动跃迁拉曼频移的理论计算

激光拉曼光谱作为一种非侵入式的物质结构和成分分析的测试手段特别适合于核工业中含氚放射性同位素气体的定性和定量分析。将经典物理学方法和量子力学理论相结合,采用非刚性转子校正模型,计算获得了H2、HD、HT、D2、DT、T26种氢同位素气体分子的转动跃迁拉曼频移,为氢同位素气体拉曼光谱谱峰的辨识提供理论数据。通过实验测定H2和D2的转动拉曼光谱,得到这2种分子的转动拉曼图谱和拉曼频移,并将测定结果与计算结果进行比较,验证了理论计算方法的可行性和正确性。

Calculation of Rotational Raman Shift for Hydrogen Isotope Molecules

Analysis of laser Raman spectroscopy severs as the efficient research method of substance structure and composition analysis,and special suitable for qualitative analysis and quantitative analysis of hydrogen isotope gas which containes radioactive tritium isotope in nuclear industry because of its no incursion type of analytical experimetal means.In this method the classic physics method and the quantum mechanics theory are made use of calculating rotational Raman shift of six kinds of hydrogen isotope molecules of H2,HD,HT,D2,DT,T2 using the model of nonrigid rotor.This calculation results can provide academic datum for identifying Raman spectrum position of hydrogen isotope.At the same time,the spectrums and shift datum of H2 and D2 are investigated through the experimental measurement and these datum can verify the feasibility and the accuracy of calculation method.