{"title":"Relativistic and Electron-Correlation Effects in Static Dipole Polarizabilities for Group 11 Elements.","authors":"YingXing Cheng","doi":"10.1021/acs.jpca.4c07189","DOIUrl":null,"url":null,"abstract":"<p><p>The static dipole polarizabilities of group 11 elements (Cu, Ag, and Au) are computed using the relativistic coupled-cluster method with single, double, and perturbative triple excitations. Three types of relativistic effects on dipole polarizabilities are investigated: scalar-relativistic, spin-orbit coupling (SOC), and fully relativistic Dirac-Coulomb contributions. The final recommended values, including uncertainties, are 46.91 ± 1.31 a.u. for Cu, 50.97 ± 1.93 a.u. for Ag, and 36.68 ± 0.78 a.u. for Au. Our results show close agreement with the values recommended in the 2018 table of static dipole polarizabilities for neutral elements [<i>Mol. Phys.</i> <b>2019</b>, 117, 1200], with reduced uncertainties for Ag and Au. The analysis indicates that scalar-relativistic effects are the dominant relativistic contribution for these elements, while SOC effects are negligible. The influence of electron correlation across all relativistic regimes is also evaluated, demonstrating its significant role in the accurate calculation of dipole polarizabilities.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":""},"PeriodicalIF":2.7000,"publicationDate":"2025-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry A","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.4c07189","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The static dipole polarizabilities of group 11 elements (Cu, Ag, and Au) are computed using the relativistic coupled-cluster method with single, double, and perturbative triple excitations. Three types of relativistic effects on dipole polarizabilities are investigated: scalar-relativistic, spin-orbit coupling (SOC), and fully relativistic Dirac-Coulomb contributions. The final recommended values, including uncertainties, are 46.91 ± 1.31 a.u. for Cu, 50.97 ± 1.93 a.u. for Ag, and 36.68 ± 0.78 a.u. for Au. Our results show close agreement with the values recommended in the 2018 table of static dipole polarizabilities for neutral elements [Mol. Phys.2019, 117, 1200], with reduced uncertainties for Ag and Au. The analysis indicates that scalar-relativistic effects are the dominant relativistic contribution for these elements, while SOC effects are negligible. The influence of electron correlation across all relativistic regimes is also evaluated, demonstrating its significant role in the accurate calculation of dipole polarizabilities.
期刊介绍：
The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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