臭氧分子同位素16O18O16O的高温光谱研究

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,计算了非对称陀螺臭氧分子同位素16O18O16O 001-000跃迁在中等温度和高温下的线强度.计算结果在1000 K时与HITRAN数据库的结果吻合相当好.在温度高达3000 K时与HITRAN数据库的结果仍符合较好(最大百分误差为5.48%),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,进一步计算了非对称陀螺分子16O18O16O 001-000跃迁带在极端高温4000和5000 K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.

Study on high-temperature spectra of the 16O18O16O isotopic species of the ozone molecule

By directly calculating the partition functions and regarding the rotationless transition dipole moment squared as a constant, we calculated the transition line intensities of the 16O18O16O isotopic species of the ozone molecule. The results showed that the calculated values of the line intensities are consistent with the data of HITRAN database with less than 5.48% at 3000 K. Such excellent agreements lend us much credibility in the calculations of partition functions and line intensities at high temperature. Then the line intensities and spectral simulations of 001-000 transition band of asymmetric-top molecule 16O18O16O at the higher temperature 4000 and 5000 K were presented. The results are of significance for the studying of the high-temperature molecular spectrum including experimental measurements and theoretical calculation.