Department of Chemistry, University of Georgia, 140 Cedar Street, Athens, Georgia 30602, USA.
J Chem Phys. 2017 Sep 14;147(10):104302. doi: 10.1063/1.4998419.
Weakly bound complexes of the water radical cation with argon (HOAr, n = 1,2) were generated by an electrical discharge/supersonic expansion and probed with mid- and near-infrared photodissociation spectroscopy in the 2050-4550 and 4850-7350 cm regions. To elucidate these spectra, these complexes were studied computationally at the CCSD(T) level including anharmonicity with the VPT2 method. The comparison between experiment and predicted spectra demonstrates that the VPT2 method is adequate to capture most of the vibrational band positions and their intensities. In addition to the fundamentals, overtones of the symmetric and the asymmetric water stretches and their combination were detected. Additional bands were assigned to combinations of the overtone of the bound O-H stretch with multiple excitation levels of the intermolecular Ar-H stretch. HOAr could not be dissociated in the higher frequency region (4850-7350 cm).
通过放电/超声膨胀产生了水合阳离子与氩（HOAr，n=1,2）的弱束缚复合物，并在 2050-4550 和 4850-7350cm 区域进行了中红外和近红外光解光谱探测。为了解析这些光谱，我们在 CCSD(T)水平上进行了这些复合物的计算研究，包括用 VPT2 方法进行非谐性研究。实验与预测光谱的比较表明，VPT2 方法足以捕捉到大多数振动带的位置和强度。除了基频之外，还检测到了对称和非对称水伸缩的泛频及其组合。其他谱带被分配给束缚 O-H 伸缩的泛频与分子间 Ar-H 伸缩的多个激发能级的组合。在较高频率区域（4850-7350cm），HOAr 无法解离。
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