氢化物BH_2自由基分子光谱强度和吸收系数的研究

Research on the spectrum intensities and absorption coefficients of hydride BH_2 free radical molecule

利用乘积近似法构建配分函数模型,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BH2自由基分子配分函数和001-000跃迁带不同温度下的谱线强度和吸收系数.结果表明计算的配分函数值与高斯计算和五阶多项式拟合值,不管是在常温还是高温下,都符合较好,这说明构建的模型是可靠的,可以用来进一步研究谱线强度和吸收系数;从获得不同温度段的模拟光谱强度图也可以看出,本文计算结果与文献中的非对称陀螺分子谱带形状基本一致.这对进一步从实验上测量自由基分子高温光谱具有一定的参考作用.

The paper has built partition function model by product approximation, then taken the normal temperature calculated of moment square Rv2, which without rotational transition, as a constant value, and applied to high temperature. On the basis of programming compiler and computing the spectral line intensities and absorption coefficients of 001-000 band for hydride BH2 free radical molecule at several temperatures. The results show that calculated values of total internal partition sums are consistent with the datum obtained from Gauss calculations and the fitted values by five factorial polynomials. Such ex- cellent agreements lend us much credibility in the calculations of spectral intensities and absorption coef- ficients at different temperatures. From the spectral figs at different temperatures, we find that they are accorded with the spectrum characteristic of asymmetric top molecules in some literatures. These results are of significance for measuring high-temperature spectrum by experimental calculation of radical mole- cules.