对称陀螺分子NH3的高温谱线强度研究

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NH_{3< 关键词： 高温光谱 对称陀螺分子 配分函数 氨}

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