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arXiv 2101.02161physics.atom-phphysics.chem-phphysics.comp-ph
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用相对论多体方法研究Cl $^-$和Au $^-$离子的性质

Investigating properties of Cl$^-$ and Au$^-$ ions using relativistic many-body methods

B. K. Sahoo

摘要:

采用相对论四分量多体方法研究了单电荷氯(Cl $^-$)和金(Au $^-$)负离子的基态性质.在我们的方法中,我们将一个电子连接到氯(Cl)和金(Au)原子各自的外轨道上,以分别确定Cl $^-$和Au $^-$基态构型的Dirac-Fock(DF)波函数。结果,所有的单粒子轨道都受到负离子附加电子的关联效应的影响。在得到DF波函数后,采用低阶多体微扰方法、无规相位近似和耦合团簇(CC)理论,在单态和双态近似下得到了Cl $^-$和Au $^-$离子的基态波函数.然后,我们采用两种不同的方法CC理论-微扰的方法,由于偶极子运营商确定电偶极子极化率和电子分离的方法在福克空间框架估计电离势。我们的计算与现有的实验和其他理论结果进行了比较。

英文摘要:

We investigate ground state properties of singly charged chlorine (Cl$^-$) and gold (Au$^-$) negative ions by employing four-component relativistic many-body methods. In our approach, we attach an electron to the respective outer orbitals of chlorine (Cl) and gold (Au) atoms to determine the Dirac-Fock (DF) wave functions of the ground state configurations of Cl$^-$ and Au$^-$, respectively. As a result, all the single-particle orbitals see the correlation effects due to the appended electron of the negative ion. After obtaining the DF wave functions, lower-order many-body perturbation methods, random-phase approximation, and coupled-cluster (CC) theory in the singles and doubles approximation are applied to obtain the ground state wave functions of both Cl$^-$ and Au$^-$ ions. Then, we adopt two different approaches to the CC theory -- a perturbative approach due to the dipole operator to determine electric dipole polarizability and an electron detachment approach in the Fock-space framework to estimate ionization potential. Our calculations are compared with the available experimental and other theoretical results.

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