lesiuk_2020#
M. Lesiuk, M. Przybytek and B. Jeziorski, Phys. Rev. A 102, 052816 (2020)
Source record · Catalogue · 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 <r^2> 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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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 review register for the checks and decisions.