氦团簇中原子掺杂溶剂化的预测：MgHe $_n$情况
Predicting atomic dopant solvation in helium clusters: the MgHe$_n$ case
摘要：
用量子Monte Carlo方法研究了Mg掺杂的氦原子团簇MgHe $_n$与$n=2-50$的溶剂化和光谱性质.利用MP4、CCSD（T）和CCSDT三种高能级MgHe相互作用势研究了掺杂位置对相互作用形状的敏感性。尽管类似的MgHe井深，在扩散蒙特卡罗模拟中获得的对分布函数显着不同的三对电位，因此表明不同的溶解度性质的Mg在He $_n$。此外，我们发现有趣的尺寸效应的Mg杂质的行为。作为溶剂化性质的灵敏探针，模拟了不同团簇尺寸的Mg激发光谱，并与现有的实验结果进行了比较。用分子中的硅藻土方法和两个激发态$^1Π$和$^1Σ$ MgHe势近似计算了激发态$^1$ P Mg原子与He原子的相互作用。模拟的MgHe $_{50}$谱的形状显示出对Mg杂质的位置的实质性依赖，因此对所采用的MgHe对相互作用。为了解开的溶剂化行为上的形状的计算潜力的依赖性，精确的密度泛函理论已被改编的情况下，掺杂的He $_n$和各种能量分布已被计算。结果表明，形状的排斥部分的MgHe势的不同行为的一个重要原因。
英文摘要：
We present a quantum Monte Carlo study of the solvation and spectroscopic properties of the Mg doped helium clusters MgHe$_n$ with $n=2-50$. Three high level (MP4, CCSD(T) and CCSDT) MgHe interaction potentials have been used to study the sensitivity of the dopant location on the shape of the pair interaction. Despite the similar MgHe well depth, the pair distribution functions obtained in the diffusion Monte Carlo simulations markedly differ for the three pair potentials, therefore indicating different solubility properties for Mg in He$_n$. Moreover, we found interesting size effects for the behavior of the Mg impurity. As a sensitive probe of the solvation properties, the Mg excitation spectra have been simulated for various cluster sizes and compared with the available experimental results. The interaction between the excited $^1$P Mg atom and the He moiety has been approximated using the Diatomics-in-Molecules method and the two excited $^1Π$ and $^1Σ$ MgHe potentials. The shape of the simulated MgHe$_{50}$ spectra show a substantial dependency on the location of the Mg impurity, and hence on the MgHe pair interaction employed. To unravel the dependency of the solvation behavior on the shape of the computed potentials, exact Density Functional Theory has been adapted to the case of doped He$_n$ and various energy distributions have been computed. The results indicate the shape of the repulsive part of the MgHe potential as an important cause of the different behaviours.
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