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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Hydrogen bond dynamics in the excited states: Photodissociation of phenol in clusters
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Hydrogen bond dynamics in the excited states: Photodissociation of phenol in clusters

机译：激发态的氢键动力学：簇中苯酚的光解离

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摘要

We have investigated the photodynamics of phenol molecules in clusters. Possible reaction pathways following the photoexcitation of hydrogen-bonded phenol clusters have been identified theoretically using ab initio calculations. Experimentally we have studied the phenol molecules and clusters of various size distributions in a molecular beam apparatus. In particular, we have measured the H-fragment kinetic energy distributions after the excitation with 243 nm and 193 nm laser radiation. At 243 nm the KED spectra did not show any significant difference between the photodissociation of isolated molecules and phenol in larger clusters, while at 193 nm the contribution of the fast H-fragments is significantly suppressed in clusters with respect to the bare phenol molecule. We have interpreted the experimental results within the framework of the suggested reaction pathways.
机译：我们研究了簇中酚分子的光动力学。理论上已使用从头算法确定了光激发氢键合苯酚簇之后的可能反应途径。实验上，我们研究了分子束装置中各种尺寸分布的苯酚分子和簇。特别地，我们测量了在243 nm和193 nm激光辐射激发后的H片段动能分布。在243 nm处，KED光谱未显示较大簇中分离的分子与苯酚的光解离之间有任何显着差异，而在193 nm处，相对于裸露的酚分子，快速H片段的贡献在簇中被显着抑制。我们已经在建议的反应途径的框架内解释了实验结果。

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