揭示周期表前三行原子中与价电子相关的电子相关能的规律性

IF 2.8 3区 化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2024-08-24 DOI:10.1016/j.cplett.2024.141567
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引用次数: 0

摘要

虽然原子中的相关能可以分解成不同的成分,如轨道间和轨道内的对相关能(PCE),但一般认为不同原子中的 PCE 不可能相同。在这项研究中,我们发现当相关能被定义为精确基态能与非限制哈特里-福克能之差时,与周期表同一行原子的价电子相关的 PCE 具有相同的值。对于两个特定的轨道,两个自旋平行或反平行的电子之间的轨道间相关能是相同的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Revealing the regularities of electron correlation energies associated with valence electrons in atoms in the first three rows of the periodic table

Although correlation energy in an atom can be decomposed into different components such as inter- and intra-orbital pair-correlation energies (PCE), it is generally believed that the PCEs in different atoms cannot be the same. In this work, we find that when the correlation energy is defined as the difference between the exact ground-state energy and the unrestricted Hartree–Fock energy, the PCEs associated with the valence electrons of the atoms in the same row of the periodic table have the same values. For two specific orbitals, the inter-orbital correlation energy is the same between two electrons of parallel or anti-parallel spins.

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来源期刊
Chemical Physics Letters
Chemical Physics Letters 化学-物理:原子、分子和化学物理
CiteScore
5.70
自引率
3.60%
发文量
798
审稿时长
33 days
期刊介绍: Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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