A highly accurate rotational–vibrational analysis of Fourier transform infrared spectra of the 12CD4 molecule is presented. The high resolution infrared spectra were measured with a IFS125 HR Fourier transform interferometer from Bruker at an optical resolution of 0.003 cm−1 and analyzed in the 1750–2400 cm−1 region. Here the 2ν2, ν2+ν4, 2ν4, ν1 and ν3 bands (altogether, nine sub-bands of different symmetry) of the pentad are located. The number of 1213/1993/1576/77/1582 transitions with the Jmax = 23/23/23/14/32 were assigned to the 2ν2, ν2+ν4, 2ν4, ν1 and ν3 bands of 12CD4. The obtained experimental data were used for the determination of the upper ro-vibrational energy values. To provide more correct values of the upper energies, more than 7800 highly accurate “hot” transitions from the dyad region were additionally processed. In general, 4088 upper ro-vibrational energies of the pentad (for comparison, 2525 upper ro-vibrational energies with the value of Jmax=20 are known in the modern literature up to now) were determined, which were used then in the weighted fit procedure with a goal to determine the spectroscopic parameters (band centers, rotational, centrifugal distortion, tetrahedral splitting and resonance interaction parameters) of the effective Hamiltonian. The obtained drms value is 5.5×10−4 cm−1 which is almost one hundred times better than the reproduction of the same set of experimental data by the parameters known in the earlier literature.

中文翻译：

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CD[公式省略] 氘代甲烷的高分辨率分析：五联体区域的扩展研究


本文对 12CD4 分子的傅里叶变换红外光谱进行了高精度的旋转-振动分析。使用布鲁克的 IFS125 HR 傅里叶变换干涉仪以 0.003 cm-1 的光学分辨率测量高分辨率红外光谱，并在 1750-2400 cm-1 区域进行分析。这里位于五联会的 2ν2、ν2+ν4、2ν4、ν1 和 ν3 带（总共九个不同对称性的子带）。将 Jmax = 23/23/23/14/32 的 1213/1993/1576/77/1582 个跃迁数分配给 12CD4 的 2ν2、ν2+ν4、2ν4、ν1 和 ν3 波段。获得的实验数据用于确定较高的振动能量值。为了提供更正确的上层能量值，还额外处理了来自二元区域的 7800 多个高精度“热”跃迁。一般来说，确定了五面体的 4088 个上部振动能量（相比之下，迄今为止在现代文献中已知 2525 个值为 Jmax=20 的上部振动能量），然后用于加权拟合程序，目的是确定有效哈密顿量的光谱参数（能带中心、旋转、离心畸变、四面体分裂和共振相互作用参数）。获得的 drms 值为 5.5×10−4 cm−1，这比根据早期文献中已知的参数再现的同一组实验数据几乎好一百倍。