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Chin. Phys. B, 2010, Vol. 19(4): 043301    DOI: 10.1088/1674-1056/19/4/043301
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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)
College of Mathematics and Physics, Jinggangshan Normal University, Ji'an 343009, Jiangxi Province, China
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.
Keywords:  asymptotic asymmetric-top molecule      line intensities      partition functions      high temperature spectra  
Received:  31 May 2009      Revised:  29 August 2009      Accepted manuscript online: 
PACS:  33.20.Vq (Vibration-rotation analysis)  
  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)  
Fund: 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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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) Study on high-temperature spectra of asymptotic asymmetric-top radical SiO2 2010 Chin. Phys. B 19 043301

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