硼等电子序列中电子关联和Gaunt相互作用效应的耦合团簇理论{ \it Ab initio}研究
{\it Ab initio} studies of electron correlation and Gaunt interaction effects in boron isoelectronic sequence using coupled-cluster theory
摘要：
本文利用相对论耦合团簇（RCC）方法研究了硼原子等电子序列中2 p $^2P_{1/2}$和2 p $^2P_{3/2}$态的电离势（IPs）和超精细常数A的电子关联和Gaunt相互作用效应，以及它们之间的精细结构分裂（FSS）。原子序数Z的取值范围为8 ~ 21。Gaunt的贡献在Dirac-Fock（DF）和耦合簇（CC）水平的计算。将Gaunt修正后的关联结果与NIST的结果进行了比较。研究了超精细常数A的重要关联贡献，如芯关联、芯极化、对关联等。在这些研究中观察到许多明显的关联效应和相对论效应。据我们所知，在Gaunt极限内，大多数超精细常数在文献中是第一次提出。
英文摘要：
In this paper, we have studied electron correlation and Gaunt interaction effects in ionization potentials (IPs) and hyperfine constants A of 2p$^2P_{1/2}$ and 2p$^2P_{3/2}$ states along with the fine structure splitting (FSS) between them for boron isoelectronic sequence using relativistic coupled-cluster (RCC) method. The range of atomic number Z has been taken from 8 to 21. Gaunt contributions are presented at both Dirac-Fock (DF) and coupled-cluster (CC) levels of calculations. The Gaunt corrected correlated results of the IPs and the FSS are compared with the results of NIST. Important correlation contributions like core correlation, core polarisation, pair correlation etc. are studied for hyperfine constants A. Many distinct features of correlation and relativistic effects are observed in these studies. With best of our knowledge, within Gaunt limit, most of the hyperfine constants are presented for the first time in the literature.
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