渐近非对称陀螺分子H122C16O的高温光谱

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，计算了渐近非对称陀螺分子H¹²₂C¹⁶O 100000-000000跃迁在中等温度和高温下的线强度. 计算结果在500K时与HITRAN数据库的结果吻合相当好.在温度高达3000K时与HITRAN数据库的结果仍符合较好，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，进一步计算了渐近非对称陀螺分子H¹²₂C¹⁶O 100000-000000跃迁带在极端高温4000和5000K的线强度并报道其模拟光谱.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. 关键词： 高温光谱 渐近非对称陀螺分子 配分函数 甲醛

Study on high-temperature spectra of the asymptotic asymmetric-top molecule H122C16O

The line intensities of 100000-000000 transition of asymptotic asymmetric-top molecule H¹²₂C¹⁶O at several temperatures were calculated by directly calculating the partition functions and regarding the rotationless transition dipole moment squared as a constant. Results showed that the calculated line intensity data at 500 and 3000K are 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. Thereby，the line intensities and spectral simulations of 100000-000000 transition band at the higher temperature 4000 and 5000K were presented. The results are of significance for studying the high-temperature molecular spectrum by experimental measurement and theoretical calculation.