A DIM model for homogeneous noble gas ionic clusters
A DIM model for homogeneous noble gas ionic clusters
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均匀惰性气体离子簇的 DIM 模型
DOI：
10.1007/bf01384514
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发表时间：
1988
期刊：
影响因子：
--
通讯作者：
J. Valldorf
中科院分区：
文献类型：
--
作者：
P. Kuntz;J. Valldorf
用双原子分子方法(DIM)计算了均匀稀有气体离子团簇Arn+和Xen+forn=3，4，…，22的能量。三聚体是稳定的对称线性分子，呈现化学结合，这一结果与从头计算和先前的DIM工作都是一致的。Ton=13以上的团簇可以很好地描述为被中性分子包围的三聚体离子，因此电荷分布随着n的增加而略有变化。这两种惰性气体都表现出一种特殊的稳定性，这与中性原子第一壳层的形成有关，An=13。Asn从13增加到22，正电荷有更大的离域，中心离子趋向于线性四聚体，对Xe对称，对Ar不对称。报道了激发电子态的能量，并讨论了为团簇和混合惰性气体建立更简单的模糊模型的可能性。
The method of diatomics-in-molecules (DIM) is applied to the calculation of the energy of the homogeneous noble-gas ionic clusters Arn+ and Xen+ forn=3, 4, ..., 22. The trimers are stable symmetric linear molecules exhibiting chemical binding, a result in agreement both with ab initio calculations and with previous DIM work. The clusters up ton=13 are best described as a trimer ion surrounded by neutrals, whereby the charge distribution changes slightly with increasingn. Both noble gases exhibit a special stability associated with the completion of the first shell of neutral atoms atn=13. Asn increases from 13 to 22, there is a greater delocalization of the positive charge, the central ion tending to become a linear tetramer, symmetric for Xe and unsymmetric for Ar. Energies of the excited electronic states are reported and the possibility of developing simpler DIM models for the clusters and for mixed noble gases is discussed.