Stability and fragmentation of protonated helium dimers from ab initio calculations of their potential energy surfaces
Stability and fragmentation of protonated helium dimers from ab initio calculations of their potential energy surfaces
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DOI：
10.1021/jp9633207
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发表时间：
1997-08-21
影响因子：
2.9
通讯作者：
Schneider, F
中科院分区：
文献类型：
--
作者：
Baccarelli, I;Gianturco, FA;Schneider, F
对氦中性二聚体与“外来”离子探针（如H+）的相互作用进行了从头计算。最稳定的结构被发现是与离子核心对称的两个氦原子的中心，而不太稳定的配置是由不对称的线性系统与离子外部的集群。还研究了非线性C-2 nu排列并检查了其碎裂方面。三个最低的激发电子态，并从集群激发和随后的碎片模式的可能结果进行了详细讨论，预计将形成的物种，如HeH+，He-2（+），和He+从电荷转移激发。这项研究将有助于更好地理解目前实验和理论上感兴趣的较大质子化氦团簇的破碎动力学。
Ab initio calculations are carried out on the helium neutral dimer interacting with a ''foreign'', ionic probe like H+. The most stable structure is found to be with the ionic core symmetrically at the center of the two helium atoms, while a less stable configuration is given by the asymmetric linear system with the ion external to the cluster. The nonlinear, C-2 nu, arrangement is also studied and its fragmentation aspects are examined. The three lowest excited electronic states are also presented, and the possible results from cluster excitation and from the ensuing fragmentation patterns are discussed in detail in terms of the species that are expected to be formed, like HeH+, He-2(+), and He+ from charge-transfer excitations. The study should help to better understand the breakup dynamics of the larger protonated helium clusters that are currently of interest to experiments and theory.