中国物理B ›› 2008, Vol. 17 ›› Issue (1): 158-163.doi: 10.1088/1674-1056/17/1/028

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Line intensities of the asymptotic asymmetric-top radical HO2 at high temperatures

程新路1, 杨向东1, 令狐荣锋2, 吕兵2, 宋晓书3   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)School of Physics and Chemistry, Guizhou Normal University, Guiyang 550001, China; (3)School of Physics and Chemistry, Guizhou Normal University, Guiyang 550001, China\;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • 收稿日期:2007-02-11 出版日期:2008-01-20 发布日期:2008-01-20
  • 基金资助:
    Project supported by the Major Program for Basic Research of National Security, China (Grant No 5134202-04), by the National Natural Science Foundation of China (Grant No 10574096), and the Natural Science Foundation of the Bureau of Education of Guizhou

Line intensities of the asymptotic asymmetric-top radical HO2 at high temperatures

Song Xiao-Shu(宋晓书)a)b), Cheng Xin-Lu(程新路)b), Yang Xiang-Dong(杨向东)b)†, Linghu Rong-Feng(令狐荣锋)a), and Lv Bing(吕兵)a)   

  1. a School of Physics and Chemistry, Guizhou Normal University, Guiyang 550001, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2007-02-11 Online:2008-01-20 Published:2008-01-20
  • Supported by:
    Project supported by the Major Program for Basic Research of National Security, China (Grant No 5134202-04), by the National Natural Science Foundation of China (Grant No 10574096), and the Natural Science Foundation of the Bureau of Education of Guizhou

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摘要： The total internal partition sums were calculated in the product approximation at temperatures up to 5000\,K for the asymptotic asymmetric-top HO$_{2}$ molecule. The calculations of the rotational partition function and the vibrational partition function were carried out with the rigid-top model and in the harmonic oscillator approximation, respectively. Our values of the total internal partition sums are consistent with the data of HITRAN database with $-$0.14{\%} at 296\,K. Using the calculated partition functions, we have calculated the line intensities of $\nu _{2}$ band of HO$_{2}$ at several high temperatures. The results showed that the calculated line intensities are in very good agreement with those of HITRAN database at temperatures up to 3000\,K, which provides a strong support for the calculations of partition functions and line intensities at high temperatures. Then we have extended the calculation to higher temperatures. The simulated spectra of $\nu_{2}$ band of the asymptotic asymmetric-top HO$_{2}$ molecule at 4000 and 5000\,K are also obtained.

关键词: asymptotic asymmetric-top molecule, line intensities, partition functions, high temperature

Abstract: The total internal partition sums were calculated in the product approximation at temperatures up to 5000\,K for the asymptotic asymmetric-top HO$_{2}$ molecule. The calculations of the rotational partition function and the vibrational partition function were carried out with the rigid-top model and in the harmonic oscillator approximation, respectively. Our values of the total internal partition sums are consistent with the data of HITRAN database with $-$0.14% at 296 K. Using the calculated partition functions, we have calculated the line intensities of $\nu _{2}$ band of HO$_{2}$ at several high temperatures. The results showed that the calculated line intensities are in very good agreement with those of HITRAN database at temperatures up to 3000 K, which provides a strong support for the calculations of partition functions and line intensities at high temperatures. Then we have extended the calculation to higher temperatures. The simulated spectra of $\nu_{2}$ band of the asymptotic asymmetric-top HO$_{2}$ molecule at 4000 and 5000 K are also obtained.

Key words: asymptotic asymmetric-top molecule, line intensities, partition functions, high temperature

中图分类号:  (Absolute and relative line and band intensities)

  • 33.70.Fd
33.15.Mt (Rotation, vibration, and vibration-rotation constants) 33.20.Sn (Rotational analysis) 33.20.Tp (Vibrational analysis) 31.15.-p (Calculations and mathematical techniques in atomic and molecular physics)