Permanent electric dipole moments of alkaline-earth-metal monofluorides: Interplay of relativistic and correlation effects
Permanent electric dipole moments of alkaline-earth-metal monofluorides: Interplay of relativistic and correlation effects
复制标题
碱土金属一氟化物的永久电偶极矩：相对论效应和相关效应的相互作用
DOI：
10.1103/physreva.93.042504
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发表时间：
2016
影响因子：
2.9
通讯作者：
and B. P. Das
中科院分区：
文献类型：
--
作者：
V. S. Prasannaa;S. Sreerekha;M. Abe;V. M. Bannur;and B. P. Das
用相对论耦合团簇方法研究了碱土金属一氟化物(BEF、MGF、CaF、SRF和BaF)电子基态的永久电偶极矩中相对论效应和关联效应的相互作用。计算是使用双、三、四重Zeta基组进行的，并且没有冻结核心轨道。将计算结果与文献中的其他计算结果和实验结果进行了比较。详细讨论了这些分子的永久电偶极矩的相关趋势。这些信息将有助于阐明与基础物理相关的其他性质的相对论和关联效应之间的相互作用。
The interplay of the relativistic and correlation effects in the permanent electric dipole moments of theelectronic ground states of the alkaline-earth-metal monofluorides (BeF, MgF, CaF, SrF, and BaF) has been studied using a relativistic coupled cluster method. The calculations were carried out using double, triple, and quadruple zeta basis sets, and with no core orbitals frozen. The results are compared with those of other calculations available in the literature and with experiments. The correlation trends in the permanent electric dipole moments of these molecules are discussed in detail. This information will be useful in throwing light on the interplay between relativistic and correlation effects of other properties that are relevant to fundamental physics.