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首页> 外文期刊>The Journal of Chemical Physics >SOLVATION AND MELTING IN LARGE BENZENE-CENTER-DOT(AR)(N) CLUSTERS - ELECTRONIC SPECTRAL SHIFTS AND LINEWIDTHS
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SOLVATION AND MELTING IN LARGE BENZENE-CENTER-DOT(AR)(N) CLUSTERS - ELECTRONIC SPECTRAL SHIFTS AND LINEWIDTHS

机译：大型苯中心点（AR）（N）团簇的溶解和熔化-电子谱图和线宽

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Although there has been considerable interest in solvation processes in small atomic and molecular clusters, uncertainties in the interpretation of spectral probes have made the experimental elucidation of the solvation, and in particular how it relates to bulk solvation, problematical. We demonstrate here that, through the application of a microscopic formalism which has the novel feature of accounting for the collective dielectric response of a cluster, the reported spectra of large benzene .(Ar)(n) clusters can be readily understood. Specifically, we show that the apparent lack of convergence of the benzene's absorption spectrum to the corresponding bulk result derives from the dominance of nonwetting cluster structures for large n. Even observed peak multiplicities and individual linewidths may be understood within this formalism if the cluster structures upon which the calculations are based are generated in a nonequilibrium (rather than thermally equilibrated) simulation. Given this detailed understanding of the relationship between spectroscopy and structure, we also can clarify the experimental consequences of the so-called ''melting'' transition in benzene .(Ar)(n) clusters: The spectral signature of the melting is a change in the behavior of the linewidth of the absorption envelope which results from a subset, but not all, of the Ar atoms becoming fluid. This description of the melting behavior suggests an important refinement of the conventional picture of solid-fluid phase coexistence in clusters. (C) 1996 American Institute of Physics. [References: 65]
机译：尽管人们对小型原子和分子簇中的溶剂化过程有相当大的兴趣，但是光谱探针解释中的不确定性使得实验性地阐明了溶剂化，特别是它与整体溶剂化的关系成为问题。我们在这里证明，通过应用微观形式论具有解释团簇的集体介电响应的新颖特征，可以很容易地理解所报道的大苯。（Ar）（n）团簇的光谱。具体而言，我们表明苯吸收光谱与相应的本体结果之间明显缺乏收敛性，是由于大n的非润湿簇结构的优势所致。如果在非平衡（而不是热平衡）模拟中生成计算所基于的簇结构，那么即使在观察到的峰多重性和单个线宽也可以理解为这种形式。有了对光谱学和结构之间关系的详细了解，我们还可以阐明苯中所谓的``熔化''转变的实验结果。（Ar）（n）团簇：熔化的光谱特征是一种变化吸收包络线宽的行为是由一部分而非全部的Ar原子变成流体引起的。对熔化行为的描述表明，对簇中固液相共存的常规图像进行了重要的改进。 （C）1996年美国物理研究所。 [参考：65]

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