Molecular analysis of water clusters: Calculation of the cluster structures and vibrational spectrum using density functional theory

Huang Lulu; Lambrakos Sam G.; Shabaev Andrew; Bernstein Noam; Massa Lou

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Molecular analysis of water clusters: Calculation of the cluster structures and vibrational spectrum using density functional theory

机译：水团簇的分子分析：使用密度泛函理论计算团簇结构和振动光谱

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Density functional theory (DFT) is applied to obtain absorption spectra at THz frequencies for molecular clusters of H2O. The vibrational modes of the clusters are calculated. Coupling among molecular vibrational modes explains their spectral features associated with THz excitation. THz excitation is associated with vibrational frequencies which are here calculated within the DFT approximation of electronic states. This is done for both isolated molecules and collections of molecules in a cluster. The principal result of the paper is that a crystal-like cluster of 38 water molecules together with a continuum solvent background is sufficient to replicate well the experimental vibrational frequencies. (C) 2015 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.

机译：应用密度泛函理论（DFT）获得H2O分子簇在THz频率的吸收光谱。计算团簇的振动模式。分子振动模式之间的耦合解释了它们与THz激发相关的光谱特征。太赫兹激发与振动频率相关，在这里，这些振动频率是在电子状态的DFT近似值内计算的。对于分离的分子和分子簇中的分子集合都可以这样做。该论文的主要结果是，由38个水分子组成的晶体状簇以及连续的溶剂背景足以很好地复制实验振动频率。（C）2015年科学研究院。由Elsevier Masson SAS发布。版权所有。

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《Comptes Rendus Chimie》 |2015年第5期|共9页
作者
Huang Lulu; Lambrakos Sam G.; Shabaev Andrew; Bernstein Noam; Massa Lou;
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正文语种 eng
中图分类化学;
关键词
THz spectra; Vibrational resonances; DFT calculations;

机译：太赫兹光谱;振动共振;DFT计算;

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机译：用密度泛函理论研究六十个分子团簇的平衡结构和吸收光谱。

Molecular analysis of water clusters: Calculation of the cluster structures and vibrational spectrum using density functional theory

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