garberoglio_2023

G. Garberoglio, C. Gaiser, R. M. Gavioso, A. H. Harvey, R. Hellmann, B. Jeziorski, K. Meier, M. R. Moldover, L. Pitre, K. Szalewicz and R. Underwood, “Ab Initio Calculation of Fluid Properties for Precision Metrology”, J. Phys. Chem. Ref. Data 52, 031502 (2023)

Source record · Catalogue · Review register

DOI: 10.1063/5.0156293

Source kind: compilation

Recorded technique: Review: gas-based primary thermometry and pressure metrology (acoustic, dielectric-constant, refractive-index and constant-volume gas thermometry; optical and microwave pressure standards) and the ab initio quantities they use: atomic polarizabilities and magnetic susceptibilities, pair and three-body potentials and polarizabilities, density, acoustic, dielectric and refractivity virial coefficients by path-integral Monte Carlo with propagated uncertainties, transport properties; chiefly helium, also neon and argon, briefly molecules (N2, H2O, CO2, CO).

Materials in structured entries: He

Dataset quantities: magnetic_susceptibility

Contents: 1 dataset; 0 formulas.

Curation notes

The library copy (61 pdf pages, ‘Dated: 21 July 2023’, two-column preprint layout) is cited as the journal article; page numbers are the library pdf’s. Identity VALIDATED_WITH_WARNINGS (library metadata; the version is not asserted).

A REVIEW: it prints very few numbers of its own, and every optical number it prints is another paper’s. Only one is transcribed (the dataset A_mu_He: its original is not in the library). The rest, and why not: - Table I (p. 25), the static polarizability of 4He by contribution, from Ref. 192 (Puchalski, Szalewicz, Lesiuk and Jeziorski, Phys. Rev. A 101, 022505 (2020)): total 1.38376078(14) a0^3, identical to puchalski_2020/alpha_static (curated from the original); not transcribed. Checked here: the eight contributions sum to the total (1.3837607818); the total is 7 ppb above puchalski_2016’s static total 1.38376077(14) (fit/He’s backbone), the difference being the Bethe-logarithm derivative term (0.0000001822 against 0.000000183) and the new alpha^3/m QED recoil term (0.00000001112). - p. 25: the molar polarizability of helium, measured 0.5172544(10) cm^3/mol (Ref. 63, gaiser_2018) and calculated 0.51725408(5) (Table I converted; puchalski_2020 prints it): duplicates, not transcribed. - p. 9: A_mu/A_eps about -1.53e-5 for He at zero frequency, B_eps = B_R there (the magnetic and pair terms of Eq. (11), the Lorentz-Lorenz relation with A_mu, which is the package’s convention, TC-71): consistent with fit/He’s chi0_au (-2.1194e-5 / 1.38376 = -1.532e-5). - p. 30: neon’s and argon’s calculated susceptibilities had ‘approximately 0.2%’ (Ref. 64, lesiuk_2020) and ‘1%’ (Ref. 66, lesiuk_2023) uncertainties, ‘improvement in progress’ (Ref. 326, since curated as lesiuk_2023b, 1e-4); pp. 40, 48: they disagree with Barter et al.’s (1960) measurements by ‘on the order of 7%’, in the opposite direction for helium, and a modern measurement (perhaps of the argon/helium ratio) ‘would be highly desirable’. Numbers not printed here. - p. 14: Egan et al. (2019, Ref. 119, egan_2019) measured the refractivities of Ne, Ar, Xe, N2, CO2 and N2O relative to helium at 293.15 K and about 633 nm ‘with standard uncertainty within 16 x 10^-6’; p. 13: Egan et al.’s dual-cavity N2 refractometry at 632.9908 nm, 302.9190 K and 100 kPa (Ref. 106, Opt. Lett. 40, 3945 (2015), not in the library) and the NIST comparison with a mercury manometer a year later (Ref. 18), within 10 ppm from 100 Pa to 180 kPa. No values printed.

TABLE IV (p. 38, ‘state-of-the-art ab initio calculations’), for comparison with the package’s choices (TC-71 and data/gas/refractivity_virial.toml): - A_eps: He Ref. 192 (puchalski_2020; the package fits puchalski_2016’s series, 7 ppb lower static); Ne Ref. 65 (Hellmann, Phys. Rev. A 105, 022809 (2022), not in the library; the package uses lesiuk_2020 and gaiser_2018); Ar Ref. 66 (lesiuk_2023). For Ne and Ar ‘the most accurate theoretical results are less accurate than the best experimental determination’ (Ref. 63, gaiser_2018, p. 39), which is the package’s choice of static anchor. - A_mu: He Ref. 80 (the dataset below; fit/He uses Bruch and Weinhold’s -2.1194(1)e-5 a.u.), Ne Ref. 64 (lesiuk_2020: fit/Ne’s -8.484e-5), Ar Ref. 66 (lesiuk_2023: fit/Ar’s -2.30e-4). No krypton, xenon or molecular susceptibility: the review covers He, Ne and Ar (Kr and Xe appear only for transport), so fit/Kr, fit/Xe (chi0_au = 0) get nothing here. - B_R: He, Ne, Ar Ref. 79 (Garberoglio and Harvey, J. Res. Natl. Inst. Stand. Technol. 125, 125022 (2020), path-integral B_eps and B_R, not in the library); for Ne, better Ref. 117’s B_eps (Hellmann et al., J. Chem. Phys. 154, 164304 (2021), not in the library) with Ref. 79’s frequency dependence (note c). The package’s B_R are measured: achtermann_1991 (He, Ar), orcutt_1967’s static B_eps (Ne). For neon and argon B_R ‘rely on values for the Cauchy moment Delta S(-4) that could be significantly improved’ (p. 47). No C_R theory at optical frequencies (p. 47). - Molecules (pp. 41-45, 48): no ab initio dielectric or refractivity virial coefficient exists for any molecule (‘no fully ab initio calculation of dielectric virial coefficients for molecular systems has been performed’, p. 48); nitrogen for optical pressure metrology ‘would be aided by good ab initio results for the polarizability of the N2 molecule and its second density and refractivity virial coefficients’ (p. 46), since supplied for the polarizability by lang_2026 (not the virial). So N2’s B_R stays achtermann_1991’s.

Not extracted: Tables II-III (He2 and Ne2 interaction energies), Table IV (a bibliography, summarised above), the figures (uncertainty histories).

Recorded bibliographic identity status: VALIDATED_WITH_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents.

Datasets

garberoglio_2023/A_mu_He

{
  "id": "A_mu_He",
  "material": "He",
  "table": "text",
  "quantity": "magnetic_susceptibility",
  "unit": "cm3/mol",
  "scale": 1e-06,
  "abscissa": "none",
  "use": "reproduced",
  "reproduced_from": [
    "M. Puchalski, M. Lesiuk and B. Jeziorski, \"Relativistic treatment of diamagnetic susceptibility of helium\", Phys. Rev. A 108, 042812 (2023) (Ref. 80, cited as in preparation)"
  ],
  "uncertainty": {
    "column": true,
    "level": "not stated"
  }
}

1 inline points in the source record.

p. 30 (checked on the pdf text): ‘the final result for 4He corresponds to A_mu = -7.92128(13) x 10^-6 cm3 mol-1’, converted by the reviewers from Puchalski et al.’s atomic units; ‘all effects through order alpha^4’, the nonrelativistic limit with Slater geminals; relative uncertainty ‘conservatively estimated at 16 ppm’, mainly the neglected alpha^5 QED (level not stated). A_mu is the molar magnetic term of Eq. (11), (4 pi/3) N_A chi_0: chi_0 = -2.119105e-5 a.u. (with 0.3738031 cm^3/mol per a.u., computed), 1.4e-4 of itself smaller in magnitude than Bruch and Weinhold’s -2.1194(1)e-5 that fit/He uses (via puchalski_2016), a change of 2.1e-9 of helium’s refractive polarizability. The original (published as Phys. Rev. A 108, 042812 (2023), as lang_2026 and lesiuk_2023b cite it) is not in the library: this is the best copy.

Formulas

No formulas are recorded.

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.