Mikhailenko Semen N, Karlovets Ekaterina V, Koroleva Aleksandra O, Campargue Alain
V.E. Zuev Institute of Atmospheric Optics, SB, Russian Academy of Science, 1, Academician Zuev Square, 634055 Tomsk, Russia.
University Grenoble Alpes, CNRS, LIPhy, 38000 Grenoble, France.
Molecules. 2024 Nov 21;29(23):5508. doi: 10.3390/molecules29235508.
The far-infrared absorption spectrum of monodeuterated water vapor, HDO, is analyzed using three high-sensitivity absorption spectra recorded by high-resolution Fourier transform spectroscopy at the SOLEIL synchrotron facility. The gas sample was obtained using a 1:1 mixture of HO and DO leading to a HDO abundance close to 50%. The room temperature spectra recorded in the 50-720 cm range cover most of the rotational band. The sensitivity of the recordings allows for lowering by three orders of magnitude the detectivity threshold of previous absorption studies in the region. Line centers are determined with a typical accuracy of 5 × 10 cm for well-isolated lines. The combined line list of 8522 water lines is assigned to 9186 transitions of the nine stable water isotopologues (HO, HDO, and DO with X = 16, 17, and 18). Regarding the HDO isotopologue, a total of 2443 transitions are presently assigned while about 530 absorption transitions were available prior to our SOLEIL recordings. The comparison with the HITRAN list of HDO transitions is discussed in detail. The obtained set of accurate HDO transition frequencies is merged with literature sources to generate a set of 1121 accurate empirical rotation-vibration energies for the first five vibrational states (000), (010), (100), (020), and (001). The comparison to the previous dataset from an IUPAC task group illustrates a gain in the average energy accuracy by more than one order of magnitude. Based on these levels, a recommended list of transitions between the first five vibrational states is proposed for HDO in the 0-4650 cm frequency range.
利用在SOLEIL同步加速器设施上通过高分辨率傅里叶变换光谱记录的三个高灵敏度吸收光谱，对单氘代水蒸气HDO的远红外吸收光谱进行了分析。气体样品是使用HO和DO的1:1混合物获得的，从而使HDO丰度接近50%。在50 - 720 cm范围内记录的室温光谱覆盖了大部分转动带。记录的灵敏度使得该区域先前吸收研究的探测阈值降低了三个数量级。对于隔离良好的谱线，谱线中心的典型确定精度为5×10⁻⁵ cm⁻¹。8522条水谱线的组合谱线表被指定给九种稳定水同位素分子（X = 16、17和18的HO、HDO和DO）的9186个跃迁。对于HDO同位素分子，目前总共指定了2443个跃迁，而在我们在SOLEIL进行记录之前，大约有530个吸收跃迁可用。详细讨论了与HDO跃迁的HITRAN列表的比较。将获得的一组精确的HDO跃迁频率与文献来源合并，以生成前五个振动态（000）、（010）、（100）、（020）和（001）的1121个精确的经验转动 - 振动能量集。与IUPAC任务组的先前数据集的比较表明，平均能量精度提高了一个多数量级。基于这些能级，针对0 - 4650 cm⁻¹频率范围内的HDO，提出了前五个振动态之间跃迁的推荐列表。
