中国物理B ›› 2010, Vol. 19 ›› Issue (4): 43301-043301.doi: 10.1088/1674-1056/19/4/043301

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Study on high-temperature spectra of asymptotic asymmetric-top radical SiO2

伍冬兰, 曾学锋, 谢安东, 万慧军   

  1. College of Mathematics and Physics, Jinggangshan Normal University, Ji'an 343009, Jiangxi Province, China
  • 收稿日期:2009-05-31 修回日期:2009-08-29 出版日期:2010-04-15 发布日期:2010-04-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No.~10965002), the Scientific Research Program of the Education Bureau of Jiangxi Province, China (Grant No.~2007326), the Scientific Research Program of the Science and Technolo

Study on high-temperature spectra of asymptotic asymmetric-top radical SiO2

Wu Dong-Lan(伍冬兰)†, Zeng Xue-Feng(曾学锋), Xie An-Dong(谢安东), and Wan Hui-Jun(万慧军)   

  1. College of Mathematics and Physics, Jinggangshan Normal University, Ji'an 343009, Jiangxi Province, China
  • Received:2009-05-31 Revised:2009-08-29 Online:2010-04-15 Published:2010-04-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No.~10965002), the Scientific Research Program of the Education Bureau of Jiangxi Province, China (Grant No.~2007326), the Scientific Research Program of the Science and Technolo

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摘要： Total internal partition sums are calculated in the product approximation at temperatures up to 6000~K for the asymptotic asymmetric-top SiO2 molecule. The rotational partition function and the vibrational partition function are calculated with the rigid-top model and in the harmonic oscillator approximation, respectively. Our values of the total internal partition sums are consistent with the calculated value in the Gaussian program within $-0.137$% at 296~K. Using the calculated partition functions and the rotationless transition dipole moment squared as a constant, we calculate the line intensities of 001--000 band of SiO2 at normal, medium and high temperatures. Simulated spectra of the 001--000 band of the asymptotic asymmetric-top SiO2 molecule at 2000, 5000 and 6000~K are also obtained.

Abstract: Total internal partition sums are calculated in the product approximation at temperatures up to 6000 K for the asymptotic asymmetric-top SiO2 molecule. The rotational partition function and the vibrational partition function are calculated with the rigid-top model and in the harmonic oscillator approximation, respectively. Our values of the total internal partition sums are consistent with the calculated value in the Gaussian program within $-0.137$% at 296 K. Using the calculated partition functions and the rotationless transition dipole moment squared as a constant, we calculate the line intensities of 001--000 band of SiO2 at normal, medium and high temperatures. Simulated spectra of the 001--000 band of the asymptotic asymmetric-top SiO2 molecule at 2000, 5000 and 6000 K are also obtained.

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

中图分类号:  (Vibration-rotation analysis)

  • 33.20.Vq
33.15.Mt (Rotation, vibration, and vibration-rotation constants) 33.15.Kr (Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility) 33.70.Fd (Absolute and relative line and band intensities)