线形四原子分子C2H2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，计算了线形四原子分子C2H2 010011 u-000101 g跃迁在常温、中等温度和高温下的线强度.计算结果在300 K及中等温度500和800 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，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，进一步计算了线形四原子分子C2H2 010011 u-000101 g跃迁带在极端高温4000和5000 K的线强度并报道其模拟光谱.

Study on high temperature spectra of linear tetratomic molecule C2H2

The line intensities of 010011 u- 000101 g transition of linear tetratomic molecule C2H2 at several temperature 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 intensities data at 300,500, 800 and 3000 K 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 010011 u- 000101 g transition band at the higher temperature 4000 K and 5000 K were presented. The results are of significance for the studying of the molecular high-temperature spectrum including experimental measurements and theoretical calculation.