Dipole polarizability calculation of the Cd atom: Inconsistency with experiment
Dipole polarizability calculation of the Cd atom: Inconsistency with experiment
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Cd原子偶极子极化率计算：与实验不一致
DOI：
10.1103/physreva.98.012513
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发表时间：
2018-07
期刊：
影响因子：
--
通讯作者：
Yan-mei Yu
中科院分区：
文献类型：
--
作者：
B. K. Sahoo;Yan-mei Yu
Cd原子的偶极极化率（${\ensuremath{\alpha}}_{d}$）的三个早期相对论耦合团（RCC）计算结果与现有的实验值$49.65(1.65)\phantom{\rule{4pt}{0ex}}e{a}_{0}^{3}$不符。在这两种方法中，有限场方法近似地包括了相对论效应，而另一种计算方法使用了四分量摄动RCC方法。然而，另一项采用类似后一种扰动碾压混凝土方法的工作给出了与实验非常接近的结果。这两种扰动RCC方法的主要区别在于它们的实现。为了解决这种歧义，我们开发并采用了相对论正规耦合聚类（RNCC）理论来计算Cd的${\ensuremath{\alpha}}_{d}$值。RNCC方法的显著特征是该方法中期望值的表达式自然终止，并且满足Hellmann-Feynman定理。此外，我们在四分量相对论耦合簇理论的框架下，用有限域方法确定了这个量。考虑两种方法的结果，我们得到一个可靠的值${\ensuremath{\alpha}}_{d}=46.02(50)\phantom{\rule{4pt}{0ex}}e{a}_{0}^{3}$。我们还证明了在这个原子中三重激发的贡献是显著的。
Three earlier relativistic coupled-cluster (RCC) calculations of dipole polarizability (${\ensuremath{\alpha}}_{d}$) of the Cd atom are not in good agreement with the available experimental value of $49.65(1.65)\phantom{\rule{4pt}{0ex}}e{a}_{0}^{3}$. Among these two are finite-field approaches in which the relativistic effects have been included approximately, while the other calculation uses a four-component perturbed RCC method. However, another work adopting an approach similar to the latter perturbed RCC method gives a result very close to that of experiment. The major difference between these two perturbed RCC approaches lies in their implementation. To resolve this ambiguity, we have developed and employed the relativistic normal coupled-cluster (RNCC) theory to evaluate the ${\ensuremath{\alpha}}_{d}$ value of Cd. The distinct features of the RNCC method are that the expression for the expectation value in this approach terminates naturally and that it satisfies the Hellmann-Feynman theorem. In addition, we determine this quantity in the finite-field approach in the framework of a four-component relativistic coupled-cluster theory. Considering the results from both approaches, we arrive at a reliable value of ${\ensuremath{\alpha}}_{d}=46.02(50)\phantom{\rule{4pt}{0ex}}e{a}_{0}^{3}$. We also demonstrate that the contribution from the triples excitations in this atom is significant.
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DOI：
10.1017/cbo9780511755583.016
发表时间：
2008-09
期刊：
--
影响因子：
--
作者：
C. Pethick;H. Smith
通讯作者：
C. Pethick;H. Smith
影响因子：
2.9
作者：
B. Sahoo
通讯作者：
B. Sahoo
DOI：
--
发表时间：
1999
期刊：
--
影响因子：
--
作者：
通讯作者：
--
影响因子：
8.6
作者：
B. Sahoo;B. Das
通讯作者：
B. Sahoo;B. Das
影响因子：
2.8
作者：
R. Amos
通讯作者：
R. Amos