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使用CCSD(T)/aug-cc-pVTZ从头计算方法,对犤He3H犦+分子的一些特殊构型的电子基态势能进行扫描,并以此为基础对三体相互作用势在惰性气体质子簇中的影响进行了讨论.结果表明即使在这样一个简单的体系中三体相互作用的影响都是不能忽略的.另一方面,在犤He3H犦+分子稳定构型附近仅将势能展开至三体相互作用项便可提供较精确的相互作用信息,但在强排斥区域更高阶作用的影响变得越来越突出.本文同时讨论了犤He4H犦+的稳态结构.犤He3H犦+与犤He4H犦+的稳态结构表明,犤HenH犦+簇中存在着一个犤He2H犦+核.
Using the CCSD (T) / aug-cc-pVTZ ab initio method, we scan the electron ground state potentials of some special configurations of 犤 He3H 犦 + molecules and use them as a basis for the interaction of the three-body interaction between noble gas proton clusters The results show that even in such a simple system, the influence of the three-body interaction can not be neglected.On the other hand, only the potential energy is developed to tris The interaction term can provide more accurate information of interaction, but the effect of the higher order function in the strong repulsion region becomes more and more prominent.In this paper, we also discuss the steady-state structure of 犤 He4H 犦 +. 犤 He3H 犦 + 犤 + The steady-state structure of He4H 表 + shows that there is a 犤 He2H 犦 + core in 犤 HenH 犦 + clusters.