Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters
Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters
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DOI：
10.1021/acs.jpclett.7b03395
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发表时间：
2018-02-15
影响因子：
5.7
通讯作者：
Kaledin, Martina
中科院分区：
文献类型：
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作者：
Esser, Tim K.;Knorke, Harald;Kaledin, Martina
我们报道了实验振动作用光谱（210-2200 cm（-1））和计算的LR。光谱，使用最近的从头计算势能和偶极矩表面，H7 O3+和H9 O 4+。我们专注于突出的远红外波段，后谐波分析表明，来自两种类型的分子间运动，即，氢键拉伸和末端水摇摆模式，这是在两个集群相似。实验和理论之间的良好的协议进一步验证的准确性的潜力和偶极矩表面，这是在最近的理论研究中使用的结论，红外光解光谱的冷集群对应的本征异构体。理论与实验的比较进一步证实了对这些团簇进行后谐波分析的必要性。
We report experimental vibrational action spectra (210-2200 cm(-1)) and calculated LR. spectra, using recent ab initio potential energy and dipole moment surfaces, of H7O3+ and H9O4+. We focus on prominent far-IR bands, which postharmonic analyses show, arise from two types of intermolecular motions, i.e., hydrogen bond stretching and terminal water wagging modes, that are similar in both clusters. The good agreement between experiment and theory further validates the accuracy of the potential and dipole moment surfaces, which was used in a recent theoretical study that concluded that infrared photodissociation spectra of the cold clusters correspond to the Eigen isomer. The comparison between theory and experiment adds further confirmation of the need of postharmonic analysis for these clusters.