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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum Features of Anionic Species He*(-) and He-2*(-) in Small He-N Clusters
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Quantum Features of Anionic Species He*(-) and He-2*(-) in Small He-N Clusters

机译：He-N小簇中阴离子物种He *（-）和He-2 *（-）的量子特征

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摘要

We present variational calculations on systems containing a few boson helium atoms attached to electronically excited atomic and molecular helium anions He* and He-2* and characterize their structures and energetics. Previously reported high-level ab initio results [Huber, S. E.; Mauracher, A. Mol. Phys. 2014, 112, 794] to describe the interactions between excited (metastable) anions and a neutral He atom have been employed. For the case of the atomic species He* , the corresponding interaction with He suggests large anharmonicity effects due to the presence of a deep well of similar to 17 500 cm(-1) at short distances, together with a more external shallow secondary well of similar to 4 cm(-1), both supporting bound levels. Moreover, when a sum of pairwise interactions is assumed to describe the full PES corresponding to the presence of several neutral He atoms, geometrical constraints already predict the complete solvation of the anionic impurity by six helium atoms, giving rise to a bipyramidal structure. In turn, for the anisotropic weak interaction He-He-2* , where the anionic dimer is considered as a rigid rotor, the obtained structures show the tendency of the helium atoms to pack themselves together and largely far away from the dopant, thereby confirming the heliophobic character of He-2* .
机译：我们提出了包含一些附着在电子激发的原子和分子氦阴离子He *和He-2 *上的硼氦原子的系统的变分计算，并描述了它们的结构和高能学。先前报道的高级从头算结果[Huber，S. E .; Mauracher，A。Mol。物理[2014，112，794]描述激发（可转移）阴离子与中性He原子之间的相互作用。对于He *原子物种而言，与He的相应相互作用表明，由于存在短距离的类似于17 500 cm（-1）的深阱以及一个更外部的浅二级阱，因此与He的相互作用非常大类似于4 cm（-1），均支持绑定水平。此外，当假定成对相互作用的总和描述了与几个中性He原子的存在相对应的完整PES时，几何约束已经可以预测阴离子杂质被六个氦原子完全溶剂化，从而形成双锥体结构。反过来，对于各向异性弱相互作用He-He-2 *，其中阴离子二聚体被认为是刚性转子，所获得的结构显示出氦原子趋向于堆积在一起并在很大程度上远离掺杂剂的趋势，从而证实了He-2 *的憎日性。

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