Giovanni Garberoglio, Allan H. Harvey, Jakub Lang, Michal Przybytek, Michal Lesiuk, Bogumil Jeziorski
{"title":"基于三体极化性和偶极面的氦第三介电常数的路径积分计算","authors":"Giovanni Garberoglio, Allan H. Harvey, Jakub Lang, Michal Przybytek, Michal Lesiuk, Bogumil Jeziorski","doi":"arxiv-2408.03176","DOIUrl":null,"url":null,"abstract":"We develop a surface for the electric dipole moment of three interacting\nhelium atoms and use it, together with state-of-the-art potential and\npolarizability surfaces, to compute the third dielectric virial coefficient,\n$C_\\varepsilon$, for both $^4$He and $^3$He isotopes. Our results agree with\npreviously published data computed using an approximated form for the\nthree-body polarizability, and are extended to the low-temperature regime by\nincluding exchange effects. Additionally, the uncertainty of $C_\\varepsilon$ is\nrigorously determined for the first time by propagating the uncertainties of\nthe potential and polarizability surfaces; this uncertainty is much larger than\nthe contribution from the dipole-moment surface to $C_\\varepsilon$. Our results\ncompare reasonably well with the limited experimental data. The\nfirst-principles values of $C_\\epsilon$ computed in this work will enhance the\naccuracy of primary temperature and pressure metrology based on measurements of\nthe dielectric constant of helium.","PeriodicalId":501304,"journal":{"name":"arXiv - PHYS - Chemical Physics","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces\",\"authors\":\"Giovanni Garberoglio, Allan H. Harvey, Jakub Lang, Michal Przybytek, Michal Lesiuk, Bogumil Jeziorski\",\"doi\":\"arxiv-2408.03176\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We develop a surface for the electric dipole moment of three interacting\\nhelium atoms and use it, together with state-of-the-art potential and\\npolarizability surfaces, to compute the third dielectric virial coefficient,\\n$C_\\\\varepsilon$, for both $^4$He and $^3$He isotopes. Our results agree with\\npreviously published data computed using an approximated form for the\\nthree-body polarizability, and are extended to the low-temperature regime by\\nincluding exchange effects. Additionally, the uncertainty of $C_\\\\varepsilon$ is\\nrigorously determined for the first time by propagating the uncertainties of\\nthe potential and polarizability surfaces; this uncertainty is much larger than\\nthe contribution from the dipole-moment surface to $C_\\\\varepsilon$. Our results\\ncompare reasonably well with the limited experimental data. The\\nfirst-principles values of $C_\\\\epsilon$ computed in this work will enhance the\\naccuracy of primary temperature and pressure metrology based on measurements of\\nthe dielectric constant of helium.\",\"PeriodicalId\":501304,\"journal\":{\"name\":\"arXiv - PHYS - Chemical Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-08-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"arXiv - PHYS - Chemical Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/arxiv-2408.03176\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv - PHYS - Chemical Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/arxiv-2408.03176","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
We develop a surface for the electric dipole moment of three interacting
helium atoms and use it, together with state-of-the-art potential and
polarizability surfaces, to compute the third dielectric virial coefficient,
$C_\varepsilon$, for both $^4$He and $^3$He isotopes. Our results agree with
previously published data computed using an approximated form for the
three-body polarizability, and are extended to the low-temperature regime by
including exchange effects. Additionally, the uncertainty of $C_\varepsilon$ is
rigorously determined for the first time by propagating the uncertainties of
the potential and polarizability surfaces; this uncertainty is much larger than
the contribution from the dipole-moment surface to $C_\varepsilon$. Our results
compare reasonably well with the limited experimental data. The
first-principles values of $C_\epsilon$ computed in this work will enhance the
accuracy of primary temperature and pressure metrology based on measurements of
the dielectric constant of helium.