用相对论多体方法综合研究面内限制Ca原子的性质
Comprehensive Study of Properties of a Endohedrally Confined Ca Atom using Relativistic Many-body Methods
摘要：
我们进行了理论研究的电子相关效应的原子性质的钙原子被困在一个有吸引力的球对称势阱的内嵌富勒烯C $_{60}$集群。用相对论耦合团簇理论计算了该原子的电子相关能、电离势和偶极极化率。我们还使用Dirac-Hartree-Fock（DF）方法、相对论二阶多体微扰理论（RMBPT（2）方法）和相对论无规相位近似（RRPA）方法进行了计算，以证明关联效应在这些性质中的传播。我们的结果与Phys. Rev. A { \bf 87}，013409（2016）中采用多构型Hartree-Fock（MCHF）方法的报道计算进行了比较。在相对论计算中，我们发现关联能随位深的变化趋势是相同的，但幅度很大。我们还确定了微分和总截面的电子弹性散射的自由和约束的Ca原子使用的电子电荷密度从Dirac-Hartree核心势（DFCP）和RCC方法来证明在这些属性中的作用的潜力深度。
英文摘要：
We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster. Relativistic coupled-cluster (RCC) theory has been employed to obtain electron correlation energy, ionization potential and dipole polarizability of this atom. We have also performed calculations using the Dirac-Hartree-Fock (DF), relativistic second-order many-body perturbation theory (RMBPT(2) method) and relativistic random phase approximation (RRPA) to demonstrate propagation of the correlation effects in these properties. Our results are compared with the reported calculations employing multi-configuration Hartree-Fock (MCHF) method in Phys. Rev. A {\bf 87}, 013409 (2016). We found trends in correlation energy with respect to the potential depth are same, but magnitudes are very large in the relativistic calculations. We have also determined the differential and total cross-sections for elastic scattering of electrons from the free and confined Ca atoms using the electronic charge densities from the Dirac-Hartree core-potential (DFCP) and RCC methods to demonstrate role of potential depth in these properties.
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