Barclay A J, McKellar A R W, Pietropolli Charmet A, Moazzen-Ahmadi N
Department of Physics and Astronomy, University of Calgary, 2500 University Drive North West, Calgary, Alberta T2N 1N4, Canada.
National Research Council of Canada, Ottawa, Ontario K1A 0R6, Canada.
Phys Chem Chem Phys. 2024 Sep 11;26(35):23053-23061. doi: 10.1039/d4cp02281e.
The weakly bound dimer water-carbon disulfide is studied by structure theory and high-resolution infrared spectroscopy. The calculations yield three stable minima in the potential energy surface, all planar. The most stable, isomer 1, was observed previously by microwave spectroscopy. It has symmetry, an S-O bond, and a linear O-S-C-S backbone. Isomer 2, the next most stable, has not been considered previously by theory or experiment. It also has symmetry, but with a side-by-side structure. Isomer 3, which is slightly less stable, is side-by-side with one O-H bond pointing toward an S atom. The first gas phase water-CS infrared spectra are reported. For isomer 1, HO-, HDO-, and DO-CS are observed in the CS + region, HO-CS in the HO bend region, and DO-CS in the DO and stretch regions. The latter spectrum enables an experimental determination of the rotational parameter, which turns out to be larger than expected. The new isomer 2 is observed by means of a band in the HO region, confirming its symmetry and calculated structure.
通过结构理论和高分辨率红外光谱对弱束缚二聚体水 - 二硫化碳进行了研究。计算得出势能面上有三个稳定的极小值，均为平面结构。最稳定的异构体1，先前已通过微波光谱观测到。它具有对称性、一个S - O键以及一条线性的O - S - C - S主链。异构体2是次稳定的，此前理论和实验都未对其进行过考虑。它也具有对称性，但呈并排结构。异构体3稳定性稍差，呈并排结构，其中一个O - H键指向一个S原子。报道了首个气相水 - CS的红外光谱。对于异构体1，在CS + 区域观测到了HO - 、HDO - 和DO - CS，在HO弯曲区域观测到了HO - CS，在DO和拉伸区域观测到了DO - CS。后一个光谱使得能够通过实验测定转动参数，结果发现该参数比预期的要大。通过HO区域的一个谱带观测到了新的异构体2，证实了其对称性和计算得到的结构。
