Charged chromophoric units in protonated rare-gas clusters: A dynamical simulation
Charged chromophoric units in protonated rare-gas clusters: A dynamical simulation
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DOI：
10.1209/epl/i1998-00513-x
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发表时间：
1998-12-01
期刊：
影响因子：
--
通讯作者：
Gianturco, FA
中科院分区：
文献类型：
--
作者：
Filippone, F;Gianturco, FA
通过能量优化计算和模拟的温度退火动力学，研究了稀有气体小团簇的质子化过程和含正电荷氢原子的He、Ar团簇的最稳定结构。相互作用用梯度修正的密度泛函理论有效势来模拟，核动力学用经典方法处理。目前的结果清楚地表明，在氦团簇的情况下，存在一个线性对称发色团He2H+，而Ar团簇的计算则提供了一个更紧密结合的ArH+作为主要发色分子核存在的证据。这样的结果证实了早先对氦的量子化学计算的发现，并首次提供了一个现实的Ar团簇模型。
The process of protonation in small rare-gas clusters and the study of the most stable structures with He and Ar clusters containing a positively charged hydrogen atom are examined by performing both energy optimization calculations and simulated temperature annealing dynamics. The interaction is modelled via gradient-corrected density functional theory effective potentials and the nuclear dynamics is treated classically. The present results clearly show the presence of a linear symmetric chromophore, He2H+, in the case of helium clusters, while the argon cluster calculations provide evidence for the existence of a more tightly bound ArH+ as the main chromophoric molecular core. Such results confirm earlier findings from quantum chemistry calculations for helium and provide for the first time a realistic modelling for argon clusters.