Scholarlink

<p>The ability of the electron delocalization density function (EDDF) to reveal the expected patterns of electron localization in atoms is analyzed using the results of quantum chemical calculations of atoms in their ground electronic states. Besides, we considered the behavior of the radial maxima and zeros of the EDDF, which correspond to the concentration of the electron shell charge and to the mean radius of the electron shell, respectively. The results obtained are compared with those of analysis using well-known electron (de)localization descriptors, such as the Laplacian of the electron density and the electron localization function.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Features of the electron delocalization density function: the case of atoms in their ground electronic state

  • 期刊论文

  • 发表日期：

    2026年1月1日

查看全文
  • A. A. Anisimov,
  • I. V. Ananyev

摘要

The ability of the electron delocalization density function (EDDF) to reveal the expected patterns of electron localization in atoms is analyzed using the results of quantum chemical calculations of atoms in their ground electronic states. Besides, we considered the behavior of the radial maxima and zeros of the EDDF, which correspond to the concentration of the electron shell charge and to the mean radius of the electron shell, respectively. The results obtained are compared with those of analysis using well-known electron (de)localization descriptors, such as the Laplacian of the electron density and the electron localization function.