应用相对论电子定位函数研究超重元素的电子结构

IF 0.8 4区物理与天体物理 Q4 OPTICS

Optics and Spectroscopy Pub Date : 2024-04-01 DOI:10.1134/S0030400X23070172

I. I. Tupitsyn, M. Y. Kaygorodov, D. A. Glazov, A. M. Ryzhkov, D. P. Usov, V. M. Shabaev

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引用次数: 0

摘要

摘要在狄拉克-福克方法的框架内获得了相对论电子局域函数（RELF）的计算公式。该方法类似于早先[A.D. Becke and K.E. Edgecombe, The Journal of Chemical Physics 92, 5397 (1990)]在推导非相对论电子定位函数（ELF）表达式时所使用的方法。结果表明，用相对论电子密度代替非相对论电子密度后，RELF 的表达式与 ELF 的表达式有所不同。对一些超重元素的 ELF 和 RELF 进行了相对论计算，并对结果进行了比较。通过几个例子表明，等于 0.5 的 ELF 值并不一定与均质电子气的分布密度一致。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Application of the Relativistic Electron Localization Function to Study the Electronic Structure of Superheavy Elements

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Application of the Relativistic Electron Localization Function to Study the Electronic Structure of Superheavy Elements

A formula for calculating the relativistic electron localization function (RELF) within the framework of the Dirac–Fock method is obtained. An approach similar to that used earlier in [A.D. Becke and K.E. Edgecombe, The Journal of Chemical Physics 92, 5397 (1990)] in deriving an expression for the nonrelativistic electron localization function (ELF) is applied. It is demonstrated that the expression for RELF differs from the expression for ELF with replacement of the nonrelativistic electron density by its relativistic counterpart. Relativistic calculations of ELF and RELF for a number of superheavy elements are performed and the results are compared. By several examples it is shown that the ELF value equal to 0.5 does not necessarily correspond to the distribution density of homogeneous electron gas.

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来源期刊

Optics and Spectroscopy 物理-光谱学

CiteScore

1.60

自引率

0.00%

发文量

审稿时长

4.5 months

期刊介绍： Optics and Spectroscopy (Optika i spektroskopiya), founded in 1956, presents original and review papers in various fields of modern optics and spectroscopy in the entire wavelength range from radio waves to X-rays. Topics covered include problems of theoretical and experimental spectroscopy of atoms, molecules, and condensed state, lasers and the interaction of laser radiation with matter, physical and geometrical optics, holography, and physical principles of optical instrument making.