lesiuk_2020 =========== M\. Lesiuk, M\. Przybytek and B\. Jeziorski, Phys\. Rev\. A 102, 052816 \(2020\) `Source record `__ · :doc:`Catalogue ` · :doc:`Review register ` DOI: `10\.1103/physreva\.102\.052816 `__ **Source kind:** theory **Recorded technique:** Ab initio composite calculation of the static dipole polarizability alpha\_0 and the dispersion \(Cauchy\) coefficients alpha\_2, alpha\_4 of the neon atom \(20Ne, nuclear mass 36434\.0 m\_e\), alpha\(omega\) = alpha\_0 \+ alpha\_2 omega^2 \+ alpha\_4 omega^4 \+ \.\.\. \(Eq\. \(3\)\)\. Nonrelativistic clamped\-nucleus part\: all\-electron linear\-response \(orbital\-unrelaxed\) CC3 in purpose\-built Slater\-type \(wtccX\) basis sets, extrapolated to the complete basis set with the X^\-3 formula; post\-CC3 full triples and quadruples \(frozen 1s\) for alpha\_0 and a small\-basis full\-CI correction \(50 % uncertainty\) for all three\. Relativistic\: one\-electron Breit\-Pauli \(mass\-velocity \+ one\-electron Darwin\) by finite field/finite difference at CCSD\(T\) \(alpha\_0\) and CC3 \(alpha\_2, alpha\_4\); two\-electron Darwin and Breit for alpha\_0\. QED\: leading\-order one\-electron term with the Bethe logarithm, Eq\. \(9\); higher\-order one\-loop term, Eq\. \(10\)\. Finite nuclear mass by reduced\-mass scaling, Eqs\. \(12\)\-\(13\) \(mass polarization neglected\); finite nuclear size, Eq\. \(11\)\. CODATA 2018 constants; c = 137\.035999084 a\.u\. **Materials in structured entries:** Ne **Dataset quantities:** cauchy\_moment, polarizability **Contents:** 10 datasets; 1 formula. Curation notes -------------- Atomic units throughout \(polarizability in e^2 a0^2/Eh = 4 pi eps0 a0^3, omega in hartree\)\. Corrections included in the Table IX totals\: alpha\_0 relativistic \(one\- and two\-electron Breit\-Pauli\), leading and higher\-order QED, finite nuclear mass \(reduced mass\) and size, all for 20Ne; alpha\_2 and alpha\_4 the one\-electron relativistic, QED and finite\-mass terms \(the two\-electron relativistic, post\-CC3 triples/quadruples and nuclear\-size terms not evaluated for them\)\. 'The final error is obtained by summing the errors in the individual components quadratically' \(p\. 7\), dominated by the full\-CI correction; no confidence level stated\. The budget rows sum to the totals \(2\.66080, 2\.850, 4\.932; checked 2026\-09\-24\)\. Frequency range \(p\. 2\)\: the expansion is used 'well below the first atomic resonant frequency \(omega about 0\.6107 a\.u\.\)'; at 633 nm \(omega about 0\.072 a\.u\.\) 'the inclusion of terms only up to omega^4 is sufficient to reach relative accuracy in alpha\(omega\) better than 10^\-6'\. alpha is the electric polarizability only\. The refractive index needs alpha \+ chi with the static magnetic susceptibility \(Eq\. \(2\), n \- 1 = 2 pi rho \(alpha \+ chi\) at low density\)\: chi\_0 = \-8\.484\(19\) x 10^\-5 a\.u\. \(abstract, p\. 10; \-7\.571\(17\) x 10^\-6 cm^3/mol; nonrelativistic \-8\.483\(8\) x 10^\-5, Eq\. \(16\), with an estimated relativistic allowance\), \-32 ppm of alpha\_0\. The magnetic susceptibility is out of scope here and not extracted; it must be added to these alpha before comparison with refractivity data\. Table XI\: the row labelled 'Kumar and Meath \[29\]' cites Kumar and Thakkar, J\. Chem\. Phys\. 132, 074301 \(2010\) \(Ref\. 29, and the text p\. 10\), and its numbers are that paper's neon S\(\-2\), S\(\-4\), S\(\-6\) \(kumar\_2010\); the label is wrong, the values are right\. The best earlier theoretical alpha\_0, 2\.6617\(20\) \(Klopper et al\. with Larsen et al\.'s FCI correction, as combined in Gaiser and Fellmuth 2018, p\. 10\), is quoted in the text only and not extracted\. Not extracted\: Tables I\-VIII and X \(helium test, CC3 by basis set, core, post\-CC3, relativistic and \ components\)\. **Recorded bibliographic identity status:** VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents. Datasets -------- lesiuk\_2020/cauchy\_Ne ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cauchy_Ne", "material": "Ne", "file": "Ne/lesiuk_2020__cauchy_Ne.csv", "table": "tbl_68954d2edbcd", "quantity": "cauchy_moment", "unit": "au", "abscissa": "order", "abscissa_unit": "1", "use": "primary", "uncertainty": { "column": true, "level": "not stated" } } Table IX 'Total'\: alpha\_0, alpha\_2, alpha\_4 = S\(\-2\), S\(\-4\), S\(\-6\), rows by moment order k; also the abstract and Table XI 'This work'\. Electric polarizability only \(add chi\_0 = \-8\.484e\-5 a\.u\. for refractive\-index comparisons; source notes\)\. lesiuk\_2020/chan\_1992\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "chan_1992_Ne", "material": "Ne", "file": "Ne/lesiuk_2020__chan_1992_Ne.csv", "table": "tbl_c9bc797bccfd", "quantity": "cauchy_moment", "unit": "au", "abscissa": "order", "abscissa_unit": "1", "use": "reproduced", "reproduced_from": [ "W. F. Chan, G. Cooper, X. Guo, and C. E. Brion, Phys. Rev. A 45, 1420 (1992)" ] } Table XI 'Chan et al\. \[89\]' \(experimental\)\: S\(\-4\) = 2\.938, S\(\-6\) = 5\.137 from the dipole \(e,e\) photoabsorption oscillator strengths of neon; 'significantly less accurate than our values' \(p\. 10\)\. The original is not in the library\. lesiuk\_2020/kumar\_2010\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "kumar_2010_Ne", "material": "Ne", "file": "Ne/lesiuk_2020__kumar_2010_Ne.csv", "table": "tbl_c9bc797bccfd", "quantity": "cauchy_moment", "unit": "au", "abscissa": "order", "abscissa_unit": "1", "use": "reproduced", "reproduced_from": [ "kumar_2010" ] } Table XI, row labelled 'Kumar and Meath \[29\]' \(wrong label\: Ref\. 29 is Kumar and Thakkar 2010, whose neon S\(\-2\), S\(\-4\), S\(\-6\) these are\); 'accurate to about \+\-1%' \(p\. 10\)\. lesiuk\_2020/orcutt\_1967\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "orcutt_1967_Ne", "material": "Ne", "file": "Ne/lesiuk_2020__orcutt_1967_Ne.csv", "table": "tbl_c9bc797bccfd", "quantity": "polarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "R. H. Orcutt and R. H. Cole, J. Chem. Phys. 46, 697 (1967)" ] } Table XI 'Orcutt and Cole \[90\]', first value 2\.658 \(dielectric constant\)\. The original is in the library \(Orcutt\_1967\_DielectricConstantsImperfect\) but has no source record yet\. lesiuk\_2020/orcutt\_1967\_compressibility\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "orcutt_1967_compressibility_Ne", "material": "Ne", "file": "Ne/lesiuk_2020__orcutt_1967_compressibility_Ne.csv", "table": "tbl_c9bc797bccfd", "quantity": "polarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "R. H. Orcutt and R. H. Cole, J. Chem. Phys. 46, 697 (1967)" ] } Table XI, second Orcutt and Cole value 2\.663, note a\: 'After applying the correction for the compressibility' \(who applied it is not said\)\. The original is in the library but has no source record yet\. lesiuk\_2020/gaiser\_2010\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "gaiser_2010_Ne", "material": "Ne", "file": "Ne/lesiuk_2020__gaiser_2010_Ne.csv", "table": "tbl_c9bc797bccfd", "quantity": "polarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "gaiser_2010" ], "uncertainty": { "column": true, "level": "not stated" } } Table XI 'Gaiser and Fallmuth \[91\]' \(sic, Fellmuth\)\: 2\.66110\(3\), Europhys\. Lett\. 90, 63002 \(2010\), dielectric\-constant gas thermometry; the original is gaiser\_2010\. lesiuk\_2020/gaiser\_2018\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "gaiser_2018_Ne", "material": "Ne", "file": "Ne/lesiuk_2020__gaiser_2018_Ne.csv", "table": "tbl_c9bc797bccfd", "quantity": "polarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "gaiser_2018" ], "uncertainty": { "column": true, "level": "not stated" } } Table XI 'Gaiser and Fallmuth \[7\]' \(sic\)\: 2\.661057\(7\), the most accurate static value, dielectric\-constant gas thermometry; it 'lies within our error bars, but is about 50 times more accurate' \(p\. 10\)\. The original is now curated \(gaiser\_2018\), which the fits use instead\. lesiuk\_2020/pawlowski\_2005\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "pawlowski_2005_Ne", "material": "Ne", "file": "Ne/lesiuk_2020__pawlowski_2005_Ne.csv", "table": "tbl_c9bc797bccfd", "quantity": "cauchy_moment", "unit": "au", "abscissa": "order", "abscissa_unit": "1", "use": "reproduced", "reproduced_from": [ "F. Pawłowski, P. Jørgensen, and C. Hättig, in Advances in Quantum Chemistry, Vol. 48 (Academic Press, San Diego, CA, 2005), pp. 9-21" ] } Table XI 'Pawlowski et al\. \[26\]' \(theoretical, CC3\)\: S\(\-2\), S\(\-4\), S\(\-6\); a similar accuracy to Kumar and Thakkar's \(p\. 10\)\. lesiuk\_2020/klopper\_2004\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "klopper_2004_Ne", "material": "Ne", "file": "Ne/lesiuk_2020__klopper_2004_Ne.csv", "table": "tbl_c9bc797bccfd", "quantity": "polarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "W. Klopper, S. Coriani, T. Helgaker, and P. Jørgensen, J. Phys. B: At. Mol. Opt. Phys. 37, 3753 (2004)" ] } Table XI 'Klopper et al\. \[22\]' \(theoretical, relativistic\)\: static 2\.66312\. lesiuk\_2020/larsen\_1999\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "larsen_1999_Ne", "material": "Ne", "file": "Ne/lesiuk_2020__larsen_1999_Ne.csv", "table": "tbl_c9bc797bccfd", "quantity": "polarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "H. Larsen, J. Olsen, C. Hättig, P. Jørgensen, O. Christiansen, and J. Gauss, J. Chem. Phys. 111, 1917 (1999)" ] } Table XI 'Larsen et al\. \[23\]' \(theoretical\)\: static 2\.673\. Formulas -------- lesiuk\_2020/cauchy\_theory ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "cauchy_theory", "form": "alpha_series", "terms": { "c": [ "2.66080", "2.850", "4.932" ] }, "range_nm": [ 450.0, "inf" ], "material": "Ne", "equation": "Eq. (3), p. 2, with Table IX (Total)", "printed": "alpha(omega) = alpha_0 + alpha_2 omega^2 + alpha_4 omega^4 + ...; alpha_0 = 2.66080(36), alpha_2 = 2.850(7), alpha_4 = 4.932(14)", "variable": "omega: photon energy (angular frequency) in atomic units (hartree); alpha in atomic units", "state": "none (per atom)", "density": "none", "range": "'well below the first atomic resonant frequency (omega about 0.6107 a.u.)'; the paper quantifies the truncation only at 633 nm (better than 1e-6). range_nm = [450, inf] is the extractor's choice (omega <= 0.1 a.u., as Lesiuk and Jeziorski 2023 state for argon), not the paper's: TC-64.", "coefficients": { "alpha_0": "2.66080", "alpha_2": "2.850", "alpha_4": "4.932" }, "check": "The Table IX budget rows sum to the three totals. At 632.9908 nm (omega = 0.0719811 a.u.) it gives 2.675699 (alpha_2 term 0.014767, alpha_4 term 0.000132); with Gaiser and Fellmuth's 2018 alpha_0 instead, 2.675956. No dynamic value is printed in the paper to compare with. Checked 2026-09-24." } The paper's own ab initio series\. ELECTRIC polarizability\: the magnetic susceptibility chi\_0 = \-8\.484\(19\)e\-5 a\.u\. \(32 ppm of alpha\_0\) is not included; add it for the refractive index \(Eq\. \(2\)\)\. Corrections ----------- No dataset errata are recorded in this source record. Formula corrections, where recorded, appear with their formulas above. Curation notes may also discuss corrections or unresolved interpretation. Consult the :doc:`review register ` for the checks and decisions.