Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters,The Journal of Physical Chemistry Letters

当前位置： X-MOL 学术 › J. Phys. Chem. Lett. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-02-05 00:00:00 , DOI: 10.1021/acs.jpclett.7b03395
Tim K. Esser ₁ , Harald Knorke ₁ , Knut R. Asmis ₁ , Wieland Schöllkopf ₂ , Qi Yu ₃ , Chen Qu ₃ , Joel M. Bowman ₃ , Martina Kaledin ₄

Affiliation

We report experimental vibrational action spectra (210–2200 cm^–1) and calculated IR 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.

中文翻译：

解构H ₇ O ₃⁺和H ₉ O ₄⁺的太赫兹光谱中的突出谱带：本征簇中的分子间模式

我们报告了H ₇ O ₃⁺和H ₉ O ₄^+的实验振动作用谱（210–2200 cm ^–1），并使用最近的从头算势能和偶极矩表面计算了IR谱。。我们将重点放在突出的远红外波段上，谐波分析表明，这两个分子间运动是由两种类型的分子间运动引起的，即氢键拉伸和末端水摆动模式，这两个簇都相似。实验与理论之间的良好一致性进一步验证了势能面和偶极矩表面的准确性，该理论已用于最近的理论研究中，得出的结论是冷团簇的红外光解离光谱与本征异构体相对应。理论与实验之间的比较进一步证实了对这些簇进行谐波后分析的必要性。

更新日期：2018-02-05

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南