三重激发在计算Ba ~+不同性质中的作用
Role of triple excitations in calculating different properties of Ba+
摘要：
采用相对论线性化耦合团簇单双（LCCSD）和耦合团簇单双（价）三（CCSDvT）方法，计算了Ba ~+低激发态的能量、超精细结构常数和电偶极跃迁振幅.考虑到三价体的迭代包含是一个复杂的计算过程，我们研究了计算限制对最终结果的影响。我们还提出了一个详细的研究各种校正所有计算的属性，并使用我们的结果来制定几个广泛的规则，可用于未来的计算中的元素的实验数据是稀缺的，正确的理论预测是非常重要的。
英文摘要：
We carried out calculations of the energies, hyperfine structure constants and electric-dipole transiton amplitudes for the low-lying states of Ba+ in the framework of the relativistic linearized coupled-cluster single double (LCCSD) and coupled-cluster single double (valence) triple (CCSDvT) methods. Taking into account that an iterative inclusion of the valence triples into consideration is a complicated and computationally demanding process we study the effects of computational restriction on the final results. We also present a detailed study of various corrections to all calculated properties and use our results to formulate several broad rules that can be used in future calculations of the elements where experimental data are scarce and correct theoretical predictions are highly important.
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