Thorwirth Sven, Steenbakkers Kim, Danowski Timon, Schmid Philipp C, Bonah Luis, Asvany Oskar, Brünken Sandra, Schlemmer Stephan
I. Physikalisches Institut, Universität zu Köln Zülpicher, Str. 77, 50937 Köln, Germany.
FELIX Laboratory, Institute for Molecules and Materials, Radboud University, Toernooiveld 7, 6525 ED Nijmegen, The Netherlands.
Molecules. 2024 Jan 31;29(3):665. doi: 10.3390/molecules29030665.
Two fundamental halocarbon ions, CHCl and CHClH, were studied in the gas phase using the FELion 22-pole ion trap apparatus and the Free Electron Laser for Infrared eXperiments (FELIX) at Radboud University, Nijmegen (the Netherlands). The vibrational bands of a total of four isotopologs, CHCl and CHClH, were observed in selected wavenumber regions between 500 and 2900 cm and then spectroscopically assigned based on the results of anharmonic force field calculations performed at the CCSD(T) level of theory. As the infrared photodissociation spectroscopy scheme employed probes singly Ne-tagged weakly bound complexes, complementary quantum-chemical calculations of selected species were also performed. The impact of tagging on the vibrational spectra of CHCl and CHClH is found to be virtually negligible for most bands; for CHClH-Ne, the observations suggest a proton-bound structural arrangement. The experimental band positions as well as the best estimate rotational molecular parameters given in this work provide a solid basis for future spectroscopic studies at high spectral resolutions.
利用位于荷兰奈梅亨拉德堡德大学的FELion 22极离子阱装置和用于红外实验的自由电子激光（FELIX），在气相中研究了两种基本的卤代碳离子CHCl和CHClH。在500至2900厘米之间的选定波数区域观察到了总共四种同位素变体CHCl和CHClH的振动带，并根据在CCSD(T)理论水平上进行的非谐力场计算结果进行了光谱归属。由于所采用的红外光解离光谱方案探测的是单Ne标记的弱束缚复合物，因此还对选定物种进行了补充量子化学计算。对于大多数谱带，发现标记对CHCl和CHClH振动光谱的影响实际上可以忽略不计；对于CHClH-Ne，观察结果表明存在质子束缚结构排列。这项工作给出的实验谱带位置以及最佳估计转动分子参数为未来的高光谱分辨率光谱研究提供了坚实的基础。
