乙硼烷的简正振动频率和光谱熵

本文用群论方法讨论了Coriolis微扰,认为950cm~(-1)为ν_9是合理的.按非刚性转子-谐振子模型,采用直接加和法计算转动、振动配分函数.应用Cromemco微处理机计算了100～2500K范围内~(10)B_2H_6和~(11)B_2H_6的光谱熵.

The frequencies of the normal vibration and spectral entropy of diborane

The effect of Coriolis perturbation on the vibrational levels are discussed by means of the group theory. It is considered as reasonable that the fundamental n9 was assigned to 950cm-1 on the basis of analyzing the cause for the failure to observe n9 in the vapor and the influence of Coriolis perturbation. The direct summation has been used for the calculation of the rotational and vibrational partition functions, assuming the non-rigid rotator -- harmonic oscillator approximation. The calculated values of spectral entropy for 10B2H6 and 11B2H6 are given in the range 100-2500 K. The results show that the higher the rotational levels are, the more remarkable the changes introduced by centrifugal distortion are as compared with the rigid rotator.