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首页> 外文期刊>Computer physics communications >DIM modelings for realistic simulations of ionic rare-gas clusters, test on structures and photoabsorption spectra of Ar_n~+ (n = 3-8)
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DIM modelings for realistic simulations of ionic rare-gas clusters, test on structures and photoabsorption spectra of Ar_n~+ (n = 3-8)

机译：逼真的离子稀有气体团簇的DIM建模，Ar_n〜+（n = 3-8）的结构和光吸收光谱测试

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摘要

Four DIM modelings are used to study structural and spectral properties of small Ar_n~+ clusters (n = 3-8). The two modelings with the deeper Ar_2~+ potentials predict global minima corresponding to structures with a trimeric core, and for which the quadrimeric core structures lie clearly higher in energy. For the two others modelings, trimeric and quadrimeric core structures lie very close in energy; we expect them to play a role in experiments. Dimeric core structures correspond in all cases to stable structures, although the highest in energy. However, for two models, this energy difference systematically decreases as the cluster size increases. For the absorption spectra, three theoretical approaches have been used, namely canonical, microcanonical and quantum samplings, and compared to the available experimental results for Ar_3~+ and Ar_8~+. The theoretical results are consistent with all experimental spectra, validating the methods used and illustrating their robustness. This agreement grounds our approach for further simulations and calls for experimental measurements in wider ranges. In addition, a new presentation of the DIM theory for ionic rare-gas clusters is given. It provides more physical insight and allows for a justification of the usual zero-overlap assumption.
机译：四个DIM建模用于研究Ar_n〜+小团簇（n = 3-8）的结构和光谱特性。这两个具有较高Ar_2〜+势能的模型预测了与具有三聚体核的结构相对应的全局最小值，而四聚体核结构的能量显然更高。对于另外两个模型，三聚体和四聚体核心结构在能量上非常接近。我们希望他们在实验中发挥作用。尽管能量最高，但二聚体核心结构在所有情况下均对应于稳定结构。但是，对于两个模型，此能量差会随着簇大小的增加而系统地减小。对于吸收光谱，已经使用了三种理论方法，即规范，微规范和量子采样，并与Ar_3〜+和Ar_8〜+的可用实验结果进行了比较。理论结果与所有实验光谱一致，验证了所使用的方法并说明了其稳健性。该协议奠定了我们进行进一步仿真的方法的基础，并呼吁在更大范围内进行实验测量。此外，给出了离子稀有气体团簇的DIM理论的新描述。它提供了更多的物理洞察力，并可以证明通常的零重叠假设。

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