{"title":"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","authors":"","doi":"10.1016/j.cplett.2024.141567","DOIUrl":null,"url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Revealing the regularities of electron correlation energies associated with valence electrons in atoms in the first three rows of the periodic table\",\"authors\":\"\",\"doi\":\"10.1016/j.cplett.2024.141567\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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.</p></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-08-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0009261424005098\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424005098","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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.
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.