对称陀螺分子PH30010-0000跃迁带的高温线强度计算

通过直接计算分子配分函数并将常温下的无转动跃迁偶极矩平方近似为一常数应用到高温，计算了对称陀螺分子PH3 0010-0000跃迁的高温线强度。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-0.075%的百分误差。计算的跃迁线强度在2000 K和3000 K的高温与HITRAN数据库的结果也吻合较好，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，进一步计算了更高温度4000和5000 K的跃迁线强度，报道了对称陀螺分子PH3 0010-0000跃迁在极端高温4000和5000 K的模拟光谱。计算结果对大气分子高温光谱的实验测量和理论研究均有一定的参考价值。

Line Intensity Calculations for the 0010-0000 transition of the Symmetric-top Molecule PH3 at High Temperature

The line intensities of 0010-0000 transition of the symmetric-top PH3 molecule at several temperature were calculated by directly calculating the partition functions and 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 with-0.0750％ at 296 K.The calculated line intensities data at 1000 K and 3000 K are also in excellent agreement with the data in HITRAN database,which provide a strong support for 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 v3 band of the symmetric-top PH3 molecule at 4000 and 5000 K were reported.The results are of significance for the studying of the molecular high-temperature spectrum including experimental measurements and theoretical calculation.