$^4$ He- $^3$ He混合小团簇中的Ca杂质
Ca impurity in small mixed $^4$He-$^3$He clusters
摘要：
在扩散蒙特卡罗框架下，对掺钙氦团簇的结构进行了研究。结果表明，钙原子位于$^4$ He- $^3$ He界面。这是在协议与以前的研究，实验和理论，进行大集群。我们认为每个同位素的最大的集群之间获得的结果的比较显示出一个明确的趋势，Ca原子驻留在一个深的酒窝在集群的表面为$^4$ He集群，并成为完全溶剂化的$^3$ He集群。我们计算了Ca在$4s4p \leftarrow 4s^2$跃迁周围的吸收光谱，发现它与自由原子跃迁的吸收光谱发生蓝移，蓝移的量取决于团簇的大小和组成。
英文摘要：
The structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the $^4$He-$^3$He interface. This is in agreement with previous studies, both experimental and theoretical, performed for large clusters. A comparison between the results obtained for the largest cluster we have considered for each isotope shows a clear tendency of the Ca atom to reside in a deep dimple at the surface of the cluster for $^4$He clusters, and to become fully solvated for $^3$He clusters. We have calculated the absorption spectrum of Ca around the $4s4p \leftarrow 4s^2$ transition and have found that it is blue-shifted from that of the free-atom transition by an amount that depends on the size and composition of the cluster.
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