Li $^+$在小He团簇中的微溶剂化Li $^+$ He $_n$物种的经典和量子计算
Microsolvation of Li$^+$ in small He Clusters. Li$^+$He$_n$ species from Classical and Quantum Calculations
摘要：
本文用不同的理论方法研究了含$n\le30$的Li $^+$ He $_n$团簇的结构。用经典的能量最小化方法和量子扩散蒙特卡罗方法计算了团簇的结构和能量。团簇内的总相互作用作为成对势的和得到：Li $^+$ -He和He-He。这种近似已被证明在我们早期的研究\cite{8}，以提供实质上正确的结果的能量和几何形状，一旦比较完整的从头计算。的空间结构的一般特征，和他们的能量，详细讨论了集群高达$n=30$和第一溶剂化壳层被证明是基本上完成的前10个氦原子。
英文摘要：
A structural study of the smaller Li$^+$He$_n$ clusters with $n\le30$ has been carried out using different theoretical methods. The structures and the energetics of the clusters have been obtained using both classical energy minimization methods and quantum Diffusion Monte Carlo. The total interaction acting within the clusters has been obtained as a sum of pairwise potentials: Li$^+$-He and He-He. This approximation had been shown in our earlier study \cite{8} to give substantially correct results for energies and geometries once compared to full ab-initio calculations. The general features of the spatial structures, and their energetics, are discussed in details for the clusters up to $n=30$ and the first solvation shell is shown to be essentially completed by the first ten helium atoms.
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