Abstract A total of 4892 transition wavenumbers of the ν 2 , ν 3 , ν 5 , and ν 6 fundamental bands of H 3 12 CF and 1469 frequencies of the rotational transitions in the v 2 = 1, v 3 = 1, v 5 = 1, and v 6 = 1 vibrational states have been fitted simultaneously by taking explicitly into account various Coriolis interactions, l -type interactions, and α-resonance terms between and within the vibrational states. The standard deviation of the fit using 71 parameters was 8.10 × 10 −5 cm −1 for the infrared data and 0.198 MHz for the rotational data. This study clearly shows that in order to obtain a really quantitative fit of the highly precise data of vibration–rotational and rotational spectroscopy, it is necessary to fit all the data simultaneously using a variational approach. The deperturbed values of the upper state rotational constants differ significantly from those obtained previously in fitting the ν 3 and ν 6 bands as isolated bands and the ν 2 /ν 5 bands by a variational approach. This is important for the precise determination of the equilibrium structure of methyl fluoride (J. Demaison, J. Breidung, W. Thiel, and D. Papousek, Struct. Chem., in press). Besides this, the results can be used in further studies of the reduced Hamiltonians for more complicated systems of interacting vibrational levels.

中文翻译：

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H313CF ν2、ν3、ν5 和 ν6 波段的同步振动分析

摘要 H 3 12 CF 的ν 2 、ν 3 、ν 5 和ν 6 基带的共4892个跃迁波数和v 2 = 1、v 3 = 1、v 5 = 的旋转跃迁频率的1469个1 和 v 6 = 1 振动状态已通过明确考虑各种科里奥利相互作用、l 型相互作用和振动状态之间和内部的 α 共振项同时拟合。使用 71 个参数的拟合标准偏差对于红外数据为 8.10 × 10 -5 cm -1 ，对于旋转数据为 0.198 MHz。这项研究清楚地表明，为了获得振动-旋转和旋转光谱的高精度数据的真正定量拟合，有必要使用变分方法同时拟合所有数据。上状态旋转常数的去扰动值与之前通过变分方法拟合 ν 3 和 ν 6 带作为孤立带和 ν 2 /ν 5 带时获得的值显着不同。这对于精确测定甲基氟的平衡结构非常重要（J. Demaison、J. Breidung、W. Thiel 和 D. Papousek，Struct. Chem.，印刷中）。除此之外，这些结果可用于更复杂的相互作用振动水平系统的约简哈密顿量的进一步研究。