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Expanded ro–vibrational analysis of the dyad region of CD4: Line positions and energy levels
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2022-05-22 , DOI: 10.1016/j.jqsrt.2022.108275
S. Bauerecker , C. Sydow , C. Maul , O.V. Gromova , E.S. Bekhtereva , N.I. Nikolaeva , O.N. Ulenikov

The high resolution infrared spectra of CD4 were measured with a Bruker IFS125 HR Fourier transform infrared spectrometer at an optical resolution of 0.003 cm1 and analyzed in the region of 800–1400 cm1 where the ν2/ν4 dyad is located. The number of 3633 and 1927 transitions with Jmax=31 and Jmax=28 were assigned to the ν4 and ν2 bands of CD4 (which is more than three times higher in comparison with the number of assigned transitions known in the literature). The subsequent weighted fit of experimentally assigned transitions was made with the Hamiltonian model which takes into account the resonance interactions between the upper (0001,F2) and the (0100,E) vibrational states. As a result, a set of 52 fitted parameters (10 parameters of the ground vibrational state, 19 parameters of the (0001,F2) vibrational state, 9 parameters of the (0100,E) vibrational state, and 14 resonance interaction parameters) was obtained which reproduces the positions of the initial 5560 experimental ro–vibrational transitions with the drms=1.83×104 cm1 which is close to the experimental uncertainty of the recorded spectra and is about 615 times better in comparison with the reproduction of the same 5560 transition values by the use of parameters from (J.Mol.Spectrosc.,99,6386(1983)). A list of assigned transitions in the studied region is presented as the Supplementary material to this paper.



中文翻译:

CD 4 的二元区域的扩展旋转振动分析:线位置和能级

CD的高分辨率红外光谱4用布鲁克 IFS125 HR 傅里叶变换红外光谱仪测量,光学分辨率为 0.003 cm-1并在 800–1400 cm 范围内进行分析-1在哪里ν2/ν4dyad 位于。3633 和 1927 转换的数量Ĵ最大限度=31Ĵ最大限度=28被分配到ν4ν2CD乐队4(与文献中已知的指定跃迁数相比,高出三倍以上)。随后使用哈密顿模型对实验分配的跃迁进行加权拟合,该模型考虑了上层之间的共振相互作用(0001,F2)(0100,)振动状态。结果,一组 52 个拟合参数(10 个地面振动状态参数,19 个地面振动参数(0001,F2)振动状态,9个参数(0100,)振动状态和 14 个共振相互作用参数)再现了初始 5560 次实验 ro-振动跃迁的位置d有效值=1.83×10-4厘米-1这接近记录光谱的实验不确定性,与使用来自 (Ĵ.l.小号peCrsC.,99,63-86(1983年))。研究区域中的指定跃迁列表作为本文的补充材料提供。

更新日期:2022-05-22
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