氢化物AlH_2自由基分子光谱辐射特征的研究

Research the radiant character of hydride AlH_2 free radical molecular spectrum

此文用以前计算的振动频率、转动常数和配分函数,再将常温下的无转动跃迁矩平方近似为一常数并应用于高温,进一步编制程序,计算了氢化物AlH2分子001-000跃迁带不同温度段的辐射强度和吸收系数等谱带辐射特征.配分函数的计算值与高斯程序计算及拟合值,在不同温度都吻合较好,这说明构建的模型是可靠的,可以用来进一步计算谱带强度和吸收系数;从获得不同温度段的模拟光谱辐射特征图也可以看出,本文得到的谱带特征与文献一致.这对进一步研究自由基分子高温光谱的实验和理论都具有一定的参考作用.

This paper uses the calculated of vibration frequency,rotational constant and partition func- tions in previous paper, then puts the normal temperature calculated by moment squareR2v, which has no rotational transition, approximately as a constant and applied to high temperature, and lastly programs and computes the spectrum intensities and absorption coefficients of 001-000 and for hydride A1Hz free radical molecule at several temperatures. The results of previous paper show that the calculated values of total internal partition function agree with the datum obtained from Gauss calculations and fitted values. Such excellent agreement has made it feasible to calculate the spectrum radiation intensities and absorp- tion coefficients at different temperatures. From the spectral figures at different temperatures, we find that they accord with the spectrum characteristic of asymmetric top molecules in some literature. This a- nalysis has significance in measuring the high-temperature spectrum of radical molecules bv experiment.