Quantum Simulation Verifies the Stability of an 18‐Coordinated Actinium–Helium Complex
Quantum Simulation Verifies the Stability of an 18‐Coordinated Actinium–Helium Complex
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量子模拟验证 18 配位锕-氦配合物的稳定性
DOI：
10.1002/chem.201802554
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发表时间：
2018
期刊：
影响因子：
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通讯作者：
Motoyuki Shiga
中科院分区：
文献类型：
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作者：
Eiki Ozama;Sadia Adachi;Toshiyuki Takayanagi;Motoyuki Shiga
用量子路径积分分子动力学方法研究了不同团簇尺寸（n=18-200）的氦团簇（Ac 3 + Hen）中三价锕阳离子的结构.氦原子的核量子效应对Ac 3 +-He络合物在低温（1-3 K）下的振动振幅起着重要作用，在低温下，络合物是稳定的。 我们发现，氦原子的配位数组成的第一溶剂化壳层可以高达18。在这种情况下，氦原子以D4 d对称排列。Ac 3 +-He 18络合物随着团簇尺寸的增大而变得更加刚性，这意味着它变得更加稳定。模拟结果是基于一个精确的描述，使用相对论从头计算的Ac 3 +-He相互作用。
Structures of a trivalent actinium cation in helium clusters (Ac3+⋅Hen) have been studied by quantum path integral molecular dynamics simulations with different cluster sizes,n=18–200. The nuclear quantum effect of helium atoms plays an important role in the vibrational amplitude of the Ac3+–He complex at low temperatures (1–3 K) at which the complex is stable. We found that the coordination number of helium atoms comprising the first solvation shell can be as high as eighteen. In this case, the helium atoms are arranged inD4dsymmetry. The Ac3+–He18complex becomes more rigid as the cluster increases in size, which implies that it becomes more stable. The simulation results are based on an accurate description of the Ac3+–He interaction using relativistic ab initio calculations.