Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2021-08-10 , DOI: 10.1016/j.jqsrt.2021.107881 Valentin Hermann , Marcel Kamrad , Johannes Reinking , Magnus Schlösser , Frank Hase , Johannes Orphal
We present the , , and the bands of HTO that have been analyzed for the first time using a high-resolution infrared spectrum of tritiated water vapour. The spectrum has been recorded from a custom-built light-pipe cell at room temperature using a Bruker 125HR Fourier-transform spectrometer at a resolution of.0075 cm.
In the range from 4715 to 5300 cm, we report 446 new experimental line positions assigned to the and 611 new line positions belonging to the band.
In the range of 5830 to 6440 cm, 165 new experimental line positions were determined for the band and 81 line positions were assigned to the band.
The analysis reveals a systematic shift of the individual line positions compared to the variationally calculated line positions from the Tomsk database which uses the potential energy surface of Partridge and Schwenke. Furthermore, it is observed that the differences between prediction and experiment are depending on the rotational quantum number .
For each band, the assigned lines were used to determine the spectroscopic constants in the A-reduced Watson Hamiltonian.
With a total of 1303 new line positions for HTO we roughly double the number of experimental line positions for this species.
中文翻译:
HT 16 O ν1+2ν2 , ν2+ν3 , ν1+ν3 和 2ν2+ν3 能带的分析
我们提出 , , 和 HT 带首次使用氚化水蒸气的高分辨率红外光谱分析了 O。光谱是在室温下使用 Bruker 125HR 傅立叶变换光谱仪以 0.0075 cm 的分辨率从定制的光管单元记录下来的.
在 4715 至 5300 厘米范围内,我们报告了 446 个新的实验线位置分配给 和 611 个新线位置属于 乐队。
在 5830 至 6440 厘米范围内, 确定了 165 个新的实验线位置 频带和 81 个线路位置被分配到 乐队。
该分析揭示了与来自使用鹧鸪和施文克势能面的托木斯克数据库变分计算的线位置相比,单个线位置的系统偏移。此外,观察到预测和实验之间的差异取决于旋转量子数.
对于每个带,指定的线用于确定 A 约化的沃森哈密顿量中的光谱常数。
HT 共有 1303 个新线位O 我们大约将这个物种的实验线位置数量增加了一倍。