Gas-to-solid shift of C 1s-excited benzene.
Gas-to-solid shift of C 1s-excited benzene.
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C 1s 激发的苯的气-固转变。
DOI：
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发表时间：
2012
期刊：
影响因子：
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通讯作者：
E. Rühl
中科院分区：
文献类型：
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作者：
R. Flesch;Ertugrul Serdaroglu;F. Blobner;P. Feulner;X. Brykalova;A. Pavlychev;N. Kosugi;E. Rühl
苯的气固转变发生在c1s核能级，在284.0 eV和286.5 eV之间发生了c1s→π*-跃迁。同时对气相和凝聚态进行实验，以确定气固转换的精度为±5 meV。具体来说，我们观察到固体苯中振动分辨的c1s→π*-跃迁相对于分离分子的跃迁红移了55±5 meV。与先前报道的实验数据和估计相反，这种气体到固体的转变略小于气体到簇的转变。它明显小于在以前的工作中确定的气体和冷凝苯。这些结果在分子团簇和固体苯的结构性质方面进行了讨论，涉及从头计算以及导致核心激发变尺寸物质的光谱位移的过程。最后讨论了固体苯和苯团簇形成过程中c1s→π*带形状的变化。
The gas-to-solid shift of benzene is reported in the C 1s-core level regime, where the C 1s → π*-transition is investigated between 284.0 eV and 286.5 eV. Simultaneous experiments on the gas phase and condensed species are used to determine the gas-to-solid shift within an accuracy of ±5 meV. Specifically, it is observed that the vibrationally resolved C 1s → π*-transition in solid benzene is red-shifted by 55 ± 5 meV relative to the transition of the isolated molecule. Contrary to previously reported experimental data and estimates this gas-to-solid shift is somewhat smaller than the gas-to-cluster shift. It is significantly smaller than that determined in previous work on gaseous and condensed benzene. These results are discussed in terms of structural properties of molecular clusters and solid benzene by involving ab initio calculations as well as processes leading to spectral shifts of core-excited variable size matter. Finally, changes in the shape of the C 1s → π*-band upon the formation of solid benzene and benzene clusters are discussed.