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中国物理学会期刊

对称陀螺分子NH3的高温谱线强度研究

CSTR: 32037.14.aps.58.223

Study on the high temperature line intensities of the symmetric-top molecule NH3

CSTR: 32037.14.aps.58.223
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  • 在直接计算分子配分函数的基础上,将无转动跃迁偶极矩平方近似为一常数,计算了对称陀螺分子NH3 0300 a—0000 s跃迁在高温下的线强度.在296K,计算的分子总配分函数与HITRAN数据库的结果符合很好,只有0.19%的百分误差.计算的跃迁线强度在2000 K和3000K的高温与HITRAN数据库的结果也符合相当好,最大百分误差分别为-0.65%和-1.77%.这就表明分子配分函数和线强度的高温计算是可靠的.在此基础上,计算被扩展到更高温度,报道了对称陀螺分子NH3<

     

    The line intensities of 0300 a—0000 s transition of the symmetric-top NH3 molecule at high temperature were obtained by directly calculating the partition functions while regarding the rotationless transition dipole moment squared as a constant. The calculated values of the total internal partition sums (TIPS) are consistent with the data of HITRAN database within 0.19% at 296 K. The calculated line intensities data at 2000 K and 3000 K are also in excellent agreement with the data in HITRAN database with discrepancies less than -0.65% and -1.77%, which strongly supports the calculations of partition function and line intensity at high temperature. Then we extended the calculation to higher temperature. The line intensities and simulated spectra of 3ν2 band of the symmetric-top NH3 molecule at 4000 K and 5000 K were reported. The results are of significance for the study of the high-temperature molecular spectra in experiment and in theory.

     

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