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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 |
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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.
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Received: 31 May 2009
Revised: 29 August 2009
Accepted manuscript online:
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PACS:
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33.20.Vq
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(Vibration-rotation analysis)
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33.15.Mt
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(Rotation, vibration, and vibration-rotation constants)
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33.15.Kr
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(Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility)
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33.70.Fd
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(Absolute and relative line and band intensities)
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| 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 |
Cite this article:
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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