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Many-electron atom confinement by a penetrable prolate spheroidal cavity
The European Physical Journal D ( IF 1.8 ) Pub Date : 2021-04-29 , DOI: 10.1140/epjd/s10053-021-00150-3
S. A. Cruz , C. Díaz-García , D. Garrido-Aguirre , R. Reyes-García

Abstract

Confinement effects on the ground-state energy of many-electron atoms located inside a penetrable prolate spheroidal cavity are studied within a variational treatment of the Thomas–Fermi–Dirac–Weizsäcker density functional scheme. Given a confining cavity size and shape as well as barrier height, isotropic and anisotropic confinement effects on the energy evolution, ionization potentials and pressure are discussed as well as their different conditions for electron escape. Comparison of the spheroidal box results for the energy evolution with corresponding ab initio calculations for endohedral confinement of Ne within the supermolecule approach \(\hbox {Ne@}\hbox {Ne}_{\mathrm {10}}\) (\(\hbox {He}_{\mathrm {10}})\) suggests that reasonable agreement between both types of calculation is achieved provided the atom-in-a-box model incorporates the mean size of surrounding atoms with nuclei positioned at the spheroidal baseline of the cavity and a realistic choice of the mean confining barrier height.

Graphic abstract



中文翻译:

可穿透的扁球状球体对多电子原子的限制

摘要

在Thomas-Fermi-Dirac-Weizsäcker密度泛函方案的变分处理中,研究了对可穿透扁长球体内的多个电子原子的基态能量的约束效应。考虑到约束腔的大小和形状以及势垒高度,各向同性和各向异性对能量演化的影响,讨论了电离势和压力以及它们逃逸电子的不同条件。球形盒结果的能量演变与对应从头计算的超分子的方法中的Ne富勒烯禁闭比较\(\ hbox中{氖@} \ hbox中{氖} _ {\ mathrm {10}} \) \( \ hbox {He} _ {\ mathrm {10}})\) 这表明只要盒中原子模型将周围原子的平均大小与核位于腔体球体基线的位置以及平均限制势垒高度的实际选择结合起来,就可以在两种计算类型之间取得合理的一致性。

图形摘要

更新日期:2021-04-29
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