garberoglio_2020

G. Garberoglio and A. H. Harvey, “Path-Integral Calculation of the Second Dielectric and Refractivity Virial Coefficients of Helium, Neon, and Argon”, J. Res. Natl. Inst. Stand. Technol. 125, 125022 (2020)

Source record · Catalogue · Review register

DOI: 10.6028/jres.125.022

Source kind: theory

Recorded technique: Theory: path-integral Monte Carlo calculation of the second dielectric (B_eps) and refractivity (B_R) virial coefficients of 3He, 4He, 20Ne, 22Ne and 40Ar from ab initio pair potentials and pair polarizabilities, with B_R at 632.99 nm from the interaction Cauchy moment, and comparison with measurements.

Materials in structured entries: None recorded.

Dataset quantities: None recorded.

Contents: 0 datasets; 0 formulas.

Curation notes

Identity VALIDATED by the library; printed pages = pdf pages. The library’s text renders the B_R^(2) column head as ‘B(R^2)’ and Table 1’s caption as ‘14He’. Checked by a reader against the page images, 2026-09-30.

DEFINITIONS (Eqs. 1-3, p. 2): B_eps and B_R through the Clausius-Mossotti and Lorentz-Lorenz expansions in molar density; B_R = B_eps + omega^2 B_R^(2), with B_R^(2) from the interaction Cauchy moment Delta S(-4), omega = 0.071981 a.u. at 632.99 nm. At zero frequency B_R = B_eps (a magnetic term negligible beyond A_R). Like atoms have no orientational term, so B_R and B_eps differ only by the dispersion, a few per cent: a measured dispersion of the pair term, where OEP 4’s convention lets it disperse like the linear term. Eq. (5) (p. 3) is the quantum expression, Eq. (13) (p. 6) the classical limit, ‘the classical result derived by Buckingham’; Eq. (22) (p. 7) the path-integral form. Delta alpha_2(r) ‘is one third of the trace of the interaction-induced pair polarizability’ (p. 3). Misprint in the original: Eq. (13) prints 8 pi^3 N_A^2/3 for 8 pi^2 N_A^2/3 ((2 pi/3) 4 pi); the supplemental note prints ‘633.99 nm’ for 632.99 (p. 21).

VALUES (cm^6/mol^2; not transcribed): 4He, Table 1 (p. 12, units 1e-3 printed): B_eps -0.0537 (U(k=2) 0.0002) and B_R -0.0550 at 300 K, B_R -0.0605 at 350 K. 20Ne, Table 2 (p. 16): B_eps -0.0936 and B_R -0.097 at 300 K, -0.102 and -0.105 at 350 K; no uncertainty, and B_eps possibly off by about 25 % (Bich’s independent -0.067 against their -0.089 at 273.16 K; pp. 15, 21). 40Ar, Table 3 (p. 19): B_eps 1.71(11) and B_R 1.73 at 300 K, 1.64 and 1.66 at 350 K; the pair polarizability carries 5 %. The dispersion correction has no rigorous uncertainty; they suggest 10 % of it (p. 11).

COMPARISON: He: Achtermann’s -0.068(10) at 303 and 323 K is ‘slightly below’ but consistent (p. 14; package’s He B_R, TC-170). Ar: Achtermann 1991’s 1.76(5) at 323 K against about 1.70 calculated agrees (Fig. 8, p. 20); older values scatter (Burns about 1.57, Buckingham and Graham about 2.16, Coulon about 1.49). Ne (Fig. 5, p. 17, read from the plot): Orcutt and Cole’s 1967 B_eps at about 322 K, -0.30 +- 0.10, is about three times the calculated -0.098, and Huot and Bose give about -0.12 +- 0.06; for B_R (Fig. 6), Achtermann 1993 about -0.11 +- 0.02 at 303 K, Burns -0.14 +- 0.14, Buckingham and Graham -0.06 +- 0.09, consistent with the calculation. The package’s neon B_R is Orcutt and Cole’s -0.30(10) (TC-744).

SCOPE: pure atomic gases only; no mixtures or molecules (a mixture remark on neon isotopes only, p. 15). Quantum effects: classical results deviate by more than 1 % below about 300 K for He, 175-200 K for Ne and 60 K for Ar (p. 21); at 300 K the classical-minus-quantum difference is 0.9 % for He, 0.5 % for Ne, zero for Ar.

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

Datasets

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Formulas

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Corrections

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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.