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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photoelectron Spectroscopy of the Water Dimer Reveals Unpredicted Vibrational Structure
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Photoelectron Spectroscopy of the Water Dimer Reveals Unpredicted Vibrational Structure

机译：水二聚体的光电子光谱揭示了不受预测的振动结构

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摘要

Hydrogen bonds and proton transfer reactions can be considered as being at the very heart of aqueous chemistry and of utmost importance for many processes of biological relevance. Nevertheless, these processes are not yet well understood, even in seemingly simple model systems like small water clusters. We present a study of the photoelectron spectrum of the water dimer, revealing previously unresolved vibrational structure with 10-30 meV (80-242 cm(-1)) typical splitting, in disagreement with a previous theoretical photoionization study predicting an apparent main vibrational progression with an similar to 130 meV spacing [Kamarchik et al.; J. Chem. Phys. 2010, 132, 194311]. The observed vibrational structure and its deviation from the theoretical prediction is discussed in terms of known difficulties with calculations of strongly coupled anharmonic systems involving large amplitude motions. Potential contributions of the nonzero vibrational energy of the neutral water dimer at a finite experimental internal temperature are addressed. The internal temperature is estimated from the breakdown diagram associated with the dissociative ionization of the water dimer to be around to 130 K. This analysis also provides two additional, independently measured values for the 0 K appearance energy of the hydronium ion (H3O+) from dissociative ionization of the water dimer.
机译：氢键和质子转移反应可以被认为是水化学的核心，对许多生物相关的过程至关重要。然而，这些过程还没有得到很好的理解，即使是在看似简单的模型系统中，比如小水团。我们对水二聚体的光电子能谱进行了研究，揭示了之前未解决的振动结构，具有10-30 meV（80-242 cm（-1））的典型分裂，这与之前的理论光电离研究不一致，该研究预测了一个明显的主振动过程，其间距类似于130 meV[Kamarchik et al.；J.Chem.Phys.2010，132，194311]。根据已知的大振幅运动强耦合非简谐系统的计算困难，讨论了观测到的振动结构及其与理论预测的偏差。在有限的实验内温度下，讨论了中性水二聚体非零振动能的潜在贡献。根据与水二聚体离解电离相关的击穿图，估计内部温度约为130 K。该分析还提供了两个额外的独立测量值，用于水二聚体离解电离产生的氢离子（H3O+）的0 K外观能量。

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