Accurate ab initio pair potentials between helium and the heavier group 2 elements.
Accurate ab initio pair potentials between helium and the heavier group 2 elements.
复制标题
氦和较重的第 2 族元素之间的准确从头对电势。
DOI：
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发表时间：
2004
影响因子：
4.4
通讯作者：
M. Klobukowski
中科院分区：
文献类型：
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作者：
C. C. Lovallo;M. Klobukowski
使用回火模型核势方法研究了较重的第2族金属（Ca，Sr和Ba）和氦之间的相互作用。精确的对势，计算在耦合集群水平的理论与非常大的基组，被用于束缚态计算。三个绑定振转态被发现为每个复杂的。对势参数被用来预测每个金属原子将如何被氦纳米液滴溶剂化。Ca原子没有被液滴完全溶剂化，并且氦和金属之间的相互作用从Ca到Ba减小。这与实验观察一致，即纳米液滴中这些原子的光谱介于自由原子的光谱和液氦中的光谱之间。
Interactions between the heavier Group 2 metals (Ca, Sr, and Ba) and helium were studied using the well-tempered model core potential method. Accurate pair potentials, calculated at the coupled-cluster level of theory with very large basis sets, were used in bound state calculations. Three bound rovibrational states were found for each complex. The pair-potential parameters were used to predict how each of the metal atoms would be solvated by a helium nanodroplet. The Ca atom is not fully solvated by the droplet and the interaction between the helium and the metal decreases from Ca to Ba. This agrees with the experimental observation that the spectra of these atoms in a nanodroplet are intermediate between the spectra of the free atoms and the spectra in liquid helium.