olney_1997#
T. N. Olney, N. M. Cann, G. Cooper and C. E. Brion, “Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules”, Chem. Phys. 223, 59 (1997)
Source record · Catalogue · Review register
DOI: 10.1016/s0301-0104(97)00145-6
Source kind: measurement
Recorded technique: Dipole sums of the group’s published absolute photoabsorption spectra from dipole (e,e) spectroscopy (fast-electron energy-loss spectra at zero angle converted with the spectrometer’s Bethe-Born factor): high resolution (3 keV, 0.05 eV FWHM) in the valence discrete and near-edge region matched at 15-25 eV to low resolution (8 keV, about 1 eV FWHM) in the continuum, usually to about 200 eV (H2, HD, D2: high resolution to 60 eV). The original absolute scales came from the valence-shell TRK sum rule (VTRK, Eq. (4), with Pauli-excluded corrections), or for H2, Ar, Kr and Xe from single-point normalisation to optical photoabsorption (pp. 64-66). For Table 3 each spectrum was renormalised to a static or dynamic polarizability (refractive-index or dielectric data, mostly Hohm’s), then S(u) = integral (E/E_H)^u df/dE dE (Eq. (1)) and L(u) (Eq. (2)) were evaluated (Section 3.3, p. 78).
Materials in structured entries: Ar, CH4, CO, CO2, D2, H2, He, Kr, N2, N2O, Ne, O2, Xe
Dataset quantities: cauchy_moment, polarizability
Contents: 79 datasets; 0 formulas.
Curation notes#
Journal pages 59-98 = PDF pages 1-40 (page n of the PDF is p. 58 + n); pages below are journal pages. Values per atom or molecule, atomic units; no density or state.
Curated species present: He, Ne, Ar, Kr, Xe, H2, D2, N2, O2, CO, CO2, N2O, CH4 (no SF6, no O3). The other 44 species (HD, NO, NO2, H2O, H2S, SO2, the alkanes C2-C8, CH3OH, HCHO, CH3CHO, (CH3)2CO, the hydrogen halides, Cl2, Br2, I2, the methyl halides, CF4 and the Freons, CCl4, BrCN, NH3 and the methylamines, SiH4, SiF4, PH3, PF3, PF5, PCl3) are not transcribed.
THE REFINEMENT (Table 3 note a, p. 82; Section 3.3, p. 78). ‘The original dipole (e,e) oscillator strength scales ... have been refined by renormalizing ... to dynamic (alpha_lambda) or static (alpha_infinity) dipole polarizabilities [95,100,101,133,79,78,67,102,81,103,96,97,123]. The alpha_lambda or alpha_infinity values used for this renormalization correspond to the static polarizability given by the first entry for each atom or molecule in this column’ (S(-2)); ‘in almost all cases this refinement changes the oscillator strength (df/dE) scale by <= 3 %’ (p. 78). Hence each Table 3 ‘Expt’ S(-2) is a reproduction of the polarizability it was renormalised to (the s-2_<gas> datasets: He, Ne, N2 hohm_1990 [79]; Ar, Kr, O2, CO2, N2O hohm_1994b [81]; Xe Hohm and Trumper 1994 [102]; H2 hohm_1994 [103]; D2 Newell and Baird [123] as printed, see s-2_D2; CO watson_1936 [100]; CH4 hohm_1993 [67]), and the other sums of the row share that scale (the moments_<gas> datasets, use = check): S(-4), S(-6), ... test the shape of the (e,e) spectrum, not an independent absolute scale. Which gases were renormalised to a dynamic and which to a static value is not said per gas. To recover the sums of the unrefined spectra, scale by Table 1 column 2 over Table 3’s S(-2) (p. 82): e.g. 1.383/1.407 = 0.982 for helium (p. 78).
ACCURACY (quoted). The (e,e) spectra are ‘estimated to have an overall accuracy of better than +-5 %’ (p. 64) and ‘within +-5 %’ (p. 65); polarizabilities are ‘typically +-1-2 %’ (p. 78). ‘The S(u) sum-rule moments for u <= -2 can all be effectively summed up from spectra that are recorded from the excitation threshold up to 50 eV’ (He and Ne need 200 eV); ‘the accuracy of S(-1) and L(-1) dipole sums is expected to be lower than for u <= -2’ and they are ‘generally slightly lower than the previously reported values from DOSD or theoretical studies’ because the DOSDs include inner-shell contributions the (e,e) data omit (pp. 82-83). The sums ‘agree, in almost all cases, with the DOSD derived moments reported by Meath and co-workers to better than +-5 % for the moments u = -1 to -10’ (p. 87); the helium sums are within 2 % of Thakkar’s (p. 83). No uncertainty is printed for any sum, so none is stored.
Table 1 (pp. 70-73), column 2 ‘From dipole (e,e) This work’: S(-2) of the published spectra before the refinement (the table1_<gas> datasets, check). They are ‘within 3.5 %’ of the other experimental values for the noble gases and H2 (p. 67) and ‘up to 3 % lower than the literature values in all but five cases (He, Ar, H2O, N2O, C2H2) where they are up to 3 % higher’ (p. 69), the low values attributed to the polynomial extrapolation of the VTRK normalisation, Eq. (8). CO: the published spectrum (Ref. [8]) had its low-resolution energy scale 0.25 eV too high; corrected, S(-2) = 13.18 (note aa) instead of 12.64, and the published df/dE of Ref. [8] ‘should be decreased by 2.5 %’ (p. 69). The other columns of Table 1 (refractive index, dielectric constant, DOSD, theory, additivity) reprint other authors’ values, mostly through the compilations of Stuart, Maryott and Buckley, Teachout and Pack, and Watson and Ramaswamy: not extracted.
FINDINGS. (1) CH4: the Thomas and Meath [50] DOSD row prints S(-6) = 289.3, where Hohm 1993 (Table 2) and Spackman 1991 (Table I) both print Thomas and Meath’s S(-6) as 298.3. Thomas and Meath (thomas_1977, curated since) print 2.983(2) = 298.3 (p. 121): 289.3 is Olney et al.’s transposition (not corrected here: an erratum is a decision for review). Olney et al.’s own CH4 S(-6) is 295.0. (2) D2’s S(-2) is attributed to Newell and Baird [123], who measured no D2 (s-2_D2). (3) The comparison rows reproduce, digit for digit, the curated kumar_1985 (Ne, Ar, Kr, Xe), zeiss_1977 (H2, N2, O2, N2O), langhoff_1969 (H2, N2, O2) and Hohm 1993 (CH4) values, and (checked 2026-09-27) kumar_1994 (CO), jhanwar_1982 (CO2) and thomas_1977 (CH4, except S(-6), finding (1)). (4) Table 1’s S(-2) of the published spectra, recomputed here from the low-resolution tables of the curated originals (trapezoid plus the published high-energy tails, 2026-09-27): CO 12.66 (table1_CO_published 12.64), N2 11.65 (11.54), CO2 16.88 (16.92), but N2O 19.32 (20.23, 4.7 % higher) and CH4 17.06 (16.52, 3.2 % lower); Olney et al. may have used the high-resolution spectra below 20 eV or a different tail; the N2O and CH4 differences are not explained.
Not extracted: Table 3 parts 3 and 4 (tbl_ca4fabc433cb, tbl_569d65b53314: no curated species); the unlabelled Table 2 (p. 74, static polarizabilities of HBr, HI, Cl2, Br2, I2, CH3Br, CH3I used for S(-2) normalisation); Table 4 (L(u), u = -1 ... -6, pp. 84-86: no quantity); Table 5 (C6(A,A) and C6(A,B) against DOSD, refractivity and theory, pp. 88-91; its caption is detached in the extraction, the page-88 part is ‘unlabelled’) and Table 6 (C6(A,B) pairs where Eq. (15) differs by more than 0.75 %, p. 93): dispersion coefficients, no quantity; their accuracy is ‘better than +-10 %’ (p. 94). The normal Verdet constant, Eqs. (10)-(11) (p. 92), is V_N = (N_A a0^3) 2 epsilon^2 (S(-4) + 2 epsilon^2 S(-6) + 3 epsilon^4 S(-8) + ...), in notes only. The df/dE spectra themselves (Chan et al. 1992-1994, Au et al. 1993, and the authors’ then unpublished H2 and D2 spectra) are not in this paper; curated: chan_1991 (He), chan_1992_neon, chan_1992 (Ar, Kr, Xe), chan_1993_n2 (N2), chan_1993_o2 (O2, high resolution only; the low-resolution O2 spectrum is Brion et al. 1979, reprinted in brion_1984), chan_1993_co (CO), chan_1993_co2 (CO2), chan_1994 (N2O), au_1993 (CH4); chan_1992_h2 is the H2 Lyman and Werner bands only.
Recorded bibliographic identity status: VALIDATED_WITH_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents.
Datasets#
olney_1997/moments_He#
{
"id": "moments_He",
"material": "He",
"file": "He/olney_1997__moments_He.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [5], Chan et al. 1991 = chan_1991), after renormalising its scale to the polarizability of the s-2_He dataset (hohm_1990): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_He#
{
"id": "s-2_He",
"material": "He",
"file": "He/olney_1997__s-2_He.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"hohm_1990"
]
}
Table 3 ‘Expt’ row, S(-2) column: 1.383 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [79], Hohm and Kerl, Mol. Phys. 69, 803 (1990) = hohm_1990 (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/thakkar_1981_He#
{
"id": "thakkar_1981_He",
"material": "He",
"file": "He/olney_1997__thakkar_1981_He.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"A.J. Thakkar, J. Chem. Phys. 75 (1981) 4496"
]
}
Table 3 comparison row: Thakkar (1981), Ref. [136], theory (explicitly correlated wave functions); S(u) for u = -1, -2, -3, -4, -5, -6, -8, -10 as Olney et al. print them. No uncertainty printed.
olney_1997/sauer_1990_He#
{
"id": "sauer_1990_He",
"material": "He",
"file": "He/olney_1997__sauer_1990_He.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"S.P.A. Sauer, J. Oddershede, G.H.F. Diercksen, J. Am. Chem. Soc. 42 (1990) 1302"
]
}
Table 3 comparison row: Sauer, Oddershede and Diercksen (1990), Ref. [161], theory (polarization propagator); S(u) for u = -1, -2, -3, -4, -5, -6 as Olney et al. print them. No uncertainty printed.
olney_1997/dehmer_1975_He#
{
"id": "dehmer_1975_He",
"material": "He",
"file": "He/olney_1997__dehmer_1975_He.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"J.L. Dehmer, M. Inokuti, R.P. Saxon, Phys. Rev. A 12 (1975) 102"
]
}
Table 3 comparison row: Dehmer, Inokuti and Saxon (1975), Ref. [57], theory (Hartree-Slater oscillator-strength distribution); S(u) for u = -1, -2, -3, -4, -5, -6 as Olney et al. print them. No uncertainty printed.
olney_1997/cummings_1975_He#
{
"id": "cummings_1975_He",
"material": "He",
"file": "He/olney_1997__cummings_1975_He.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"F.E. Cummings, J. Chem. Phys. 63 (1975) 1960"
]
}
Table 3 comparison row: Cummings (1975), Ref. [58], theory; S(u) for u = -1, -2, -3 as Olney et al. print them. No uncertainty printed.
olney_1997/moments_Ne#
{
"id": "moments_Ne",
"material": "Ne",
"file": "Ne/olney_1997__moments_Ne.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [9], Chan et al. 1992 = chan_1992_neon), after renormalising its scale to the polarizability of the s-2_Ne dataset (hohm_1990): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_Ne#
{
"id": "s-2_Ne",
"material": "Ne",
"file": "Ne/olney_1997__s-2_Ne.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"hohm_1990"
]
}
Table 3 ‘Expt’ row, S(-2) column: 2.663 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [79], Hohm and Kerl, Mol. Phys. 69, 803 (1990) = hohm_1990 (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/kumar_1985_Ne#
{
"id": "kumar_1985_Ne",
"material": "Ne",
"file": "Ne/olney_1997__kumar_1985_Ne.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"kumar_1985"
]
}
Table 3 comparison row: Kumar and Meath (1985), Ref. [54], DOSD; S(u) for u = -1, -2, -3, -4, -5, -6, -8, -10 as Olney et al. print them. No uncertainty printed.
olney_1997/leonard_1975_Ne#
{
"id": "leonard_1975_Ne",
"material": "Ne",
"file": "Ne/olney_1997__leonard_1975_Ne.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"P.J. Leonard, J.A. Barker, in: Theoretical Chemistry, Advances and Perspectives 1 (1975) 117"
]
}
Table 3 comparison row: Leonard and Barker (1975), Ref. [69], DOSD (also reproduced in kumar_1985’s Table 12); S(u) for u = -1, -2, -3, -4, -5, -6, -8 as Olney et al. print them. No uncertainty printed.
olney_1997/dehmer_1975_Ne#
{
"id": "dehmer_1975_Ne",
"material": "Ne",
"file": "Ne/olney_1997__dehmer_1975_Ne.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"J.L. Dehmer, M. Inokuti, R.P. Saxon, Phys. Rev. A 12 (1975) 102"
]
}
Table 3 comparison row: Dehmer, Inokuti and Saxon (1975), Ref. [57], theory (Hartree-Slater oscillator-strength distribution); S(u) for u = -1, -2, -3, -4, -5, -6 as Olney et al. print them. No uncertainty printed.
olney_1997/cummings_1975_Ne#
{
"id": "cummings_1975_Ne",
"material": "Ne",
"file": "Ne/olney_1997__cummings_1975_Ne.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"F.E. Cummings, J. Chem. Phys. 63 (1975) 1960"
]
}
Table 3 comparison row: Cummings (1975), Ref. [58], theory; S(u) for u = -1, -2, -3 as Olney et al. print them. No uncertainty printed.
olney_1997/moments_Ar#
{
"id": "moments_Ar",
"material": "Ar",
"file": "Ar/olney_1997__moments_Ar.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [10], Chan et al. 1992 = chan_1992), after renormalising its scale to the polarizability of the s-2_Ar dataset (hohm_1994b): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_Ar#
{
"id": "s-2_Ar",
"material": "Ar",
"file": "Ar/olney_1997__s-2_Ar.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"hohm_1994b"
]
}
Table 3 ‘Expt’ row, S(-2) column: 11.08 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [81], Hohm, Mol. Phys. 81, 157 (1994) = hohm_1994b (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/kumar_1985_Ar#
{
"id": "kumar_1985_Ar",
"material": "Ar",
"file": "Ar/olney_1997__kumar_1985_Ar.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"kumar_1985"
]
}
Table 3 comparison row: Kumar and Meath (1985), Ref. [54], DOSD; S(u) for u = -1, -2, -3, -4, -5, -6, -8, -10 as Olney et al. print them. No uncertainty printed.
olney_1997/leonard_1975_Ar#
{
"id": "leonard_1975_Ar",
"material": "Ar",
"file": "Ar/olney_1997__leonard_1975_Ar.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"P.J. Leonard, J.A. Barker, in: Theoretical Chemistry, Advances and Perspectives 1 (1975) 117"
]
}
Table 3 comparison row: Leonard and Barker (1975), Ref. [69], DOSD (also reproduced in kumar_1985’s Table 12); S(u) for u = -1, -2, -3, -4, -5, -6, -8 as Olney et al. print them. No uncertainty printed.
olney_1997/dehmer_1975_Ar#
{
"id": "dehmer_1975_Ar",
"material": "Ar",
"file": "Ar/olney_1997__dehmer_1975_Ar.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"J.L. Dehmer, M. Inokuti, R.P. Saxon, Phys. Rev. A 12 (1975) 102"
]
}
Table 3 comparison row: Dehmer, Inokuti and Saxon (1975), Ref. [57], theory (Hartree-Slater oscillator-strength distribution); S(u) for u = -1, -2, -3, -4, -5, -6 as Olney et al. print them. No uncertainty printed.
olney_1997/cummings_1975_Ar#
{
"id": "cummings_1975_Ar",
"material": "Ar",
"file": "Ar/olney_1997__cummings_1975_Ar.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"F.E. Cummings, J. Chem. Phys. 63 (1975) 1960"
]
}
Table 3 comparison row: Cummings (1975), Ref. [58], theory; S(u) for u = -1, -2, -3 as Olney et al. print them. No uncertainty printed.
olney_1997/eggarter_1975_Ar#
{
"id": "eggarter_1975_Ar",
"material": "Ar",
"file": "Ar/olney_1997__eggarter_1975_Ar.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"E. Eggarter, J. Chem. Phys. 62 (1975) 833"
]
}
Table 3 comparison row: Eggarter (1975), Ref. [71], semi-empirical; S(u) for u = -1, -2, -4, -6, -8, -10 as Olney et al. print them. No uncertainty printed.
olney_1997/moments_Kr#
{
"id": "moments_Kr",
"material": "Kr",
"file": "Kr/olney_1997__moments_Kr.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [10], Chan et al. 1992 = chan_1992), after renormalising its scale to the polarizability of the s-2_Kr dataset (hohm_1994b): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_Kr#
{
"id": "s-2_Kr",
"material": "Kr",
"file": "Kr/olney_1997__s-2_Kr.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"hohm_1994b"
]
}
Table 3 ‘Expt’ row, S(-2) column: 16.80 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [81], Hohm, Mol. Phys. 81, 157 (1994) = hohm_1994b (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/kumar_1985_Kr#
{
"id": "kumar_1985_Kr",
"material": "Kr",
"file": "Kr/olney_1997__kumar_1985_Kr.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"kumar_1985"
]
}
Table 3 comparison row: Kumar and Meath (1985), Ref. [54], DOSD; S(u) for u = -1, -2, -3, -4, -5, -6, -8, -10 as Olney et al. print them. No uncertainty printed.
olney_1997/leonard_1975_Kr#
{
"id": "leonard_1975_Kr",
"material": "Kr",
"file": "Kr/olney_1997__leonard_1975_Kr.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"P.J. Leonard, J.A. Barker, in: Theoretical Chemistry, Advances and Perspectives 1 (1975) 117"
]
}
Table 3 comparison row: Leonard and Barker (1975), Ref. [69], DOSD (also reproduced in kumar_1985’s Table 12); S(u) for u = -1, -2, -3, -4, -5, -6, -8 as Olney et al. print them. No uncertainty printed.
olney_1997/inokuti_1981_Kr#
{
"id": "inokuti_1981_Kr",
"material": "Kr",
"file": "Kr/olney_1997__inokuti_1981_Kr.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"M. Inokuti, J.L. Dehmer, T. Baer, J.D. Hanson, Phys. Rev. A 23 (1981) 95"
]
}
Table 3 comparison row: Inokuti, Dehmer, Baer and Hanson (1981), Ref. [59], theory (Hartree-Slater); S(u) for u = -1, -2, -3, -4, -5, -6 as Olney et al. print them. No uncertainty printed.
olney_1997/cummings_1975_Kr#
{
"id": "cummings_1975_Kr",
"material": "Kr",
"file": "Kr/olney_1997__cummings_1975_Kr.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"F.E. Cummings, J. Chem. Phys. 63 (1975) 1960"
]
}
Table 3 comparison row: Cummings (1975), Ref. [58], theory; S(u) for u = -1, -2, -3 as Olney et al. print them. No uncertainty printed.
olney_1997/moments_Xe#
{
"id": "moments_Xe",
"material": "Xe",
"file": "Xe/olney_1997__moments_Xe.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [10], Chan et al. 1992 = chan_1992), after renormalising its scale to the polarizability of the s-2_Xe dataset (see there): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_Xe#
{
"id": "s-2_Xe",
"material": "Xe",
"file": "Xe/olney_1997__s-2_Xe.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"U. Hohm, U. Trümper, Chem. Phys. 189 (1994) 443"
]
}
Table 3 ‘Expt’ row, S(-2) column: 27.12 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [102], Hohm and Trumper, Chem. Phys. 189, 443 (1994), not in the library (Table 1 lists its value as 27.124, note n) (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/kumar_1985_Xe#
{
"id": "kumar_1985_Xe",
"material": "Xe",
"file": "Xe/olney_1997__kumar_1985_Xe.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"kumar_1985"
]
}
Table 3 comparison row: Kumar and Meath (1985), Ref. [54], DOSD; S(u) for u = -1, -2, -3, -4, -5, -6, -8, -10 as Olney et al. print them. No uncertainty printed.
olney_1997/leonard_1975_Xe#
{
"id": "leonard_1975_Xe",
"material": "Xe",
"file": "Xe/olney_1997__leonard_1975_Xe.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"P.J. Leonard, J.A. Barker, in: Theoretical Chemistry, Advances and Perspectives 1 (1975) 117"
]
}
Table 3 comparison row: Leonard and Barker (1975), Ref. [69], DOSD (also reproduced in kumar_1985’s Table 12); S(u) for u = -1, -2, -3, -4, -5, -6, -8 as Olney et al. print them. No uncertainty printed.
olney_1997/moments_H2#
{
"id": "moments_H2",
"material": "H2",
"file": "H2/olney_1997__moments_H2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [13,14], Chan et al. 1992 and the authors’ own 1997 measurement, then in preparation), after renormalising its scale to the polarizability of the s-2_H2 dataset (hohm_1994): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_H2#
{
"id": "s-2_H2",
"material": "H2",
"file": "H2/olney_1997__s-2_H2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"hohm_1994"
]
}
Table 3 ‘Expt’ row, S(-2) column: 5.433 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [103], Hohm, Chem. Phys. 179, 533 (1994) = hohm_1994 (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/zeiss_1977_H2#
{
"id": "zeiss_1977_H2",
"material": "H2",
"file": "H2/olney_1997__zeiss_1977_H2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"zeiss_1977"
]
}
Table 3 comparison row: Zeiss, Meath, MacDonald and Dawson (1977), Ref. [49], DOSD; S(u) for u = -1, -2, -3, -4, -6, -8, -10 as Olney et al. print them. No uncertainty printed.
olney_1997/victor_1969_H2#
{
"id": "victor_1969_H2",
"material": "H2",
"file": "H2/olney_1997__victor_1969_H2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"G.A. Victor, A. Dalgarno, J. Chem. Phys. 50 (1969) 2535"
]
}
Table 3 comparison row: Victor and Dalgarno (1969), Ref. [68], DOSD; S(u) for u = -1, -2, -3, -4 as Olney et al. print them. No uncertainty printed.
olney_1997/gerhart_1975_H2#
{
"id": "gerhart_1975_H2",
"material": "H2",
"file": "H2/olney_1997__gerhart_1975_H2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"D.E. Gerhart, J. Chem. Phys. 62 (1975) 821"
]
}
Table 3 comparison row: Gerhart (1975), Ref. [70], DOSD; S(u) for u = -1, -2, -4, -6, -8, -10 as Olney et al. print them. No uncertainty printed.
olney_1997/langhoff_1969_H2#
{
"id": "langhoff_1969_H2",
"material": "H2",
"file": "H2/olney_1997__langhoff_1969_H2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"langhoff_1969"
]
}
Table 3 comparison row: Langhoff and Karplus (1969), Ref. [63], empirical (fit to refractivity); identical to langhoff_1969’s Table I; S(u) for u = -2, -4, -6, -8 as Olney et al. print them. No uncertainty printed.
olney_1997/starkschall_1971_H2#
{
"id": "starkschall_1971_H2",
"material": "H2",
"file": "H2/olney_1997__starkschall_1971_H2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"G. Starkschall, R.G. Gordon, J. Chem. Phys. 54 (1971) 663"
]
}
Table 3 comparison row: Starkschall and Gordon (1971), Ref. [64], empirical; S(u) for u = -2, -4, -6 as Olney et al. print them. No uncertainty printed.
olney_1997/geertsen_1986_H2#
{
"id": "geertsen_1986_H2",
"material": "H2",
"file": "H2/olney_1997__geertsen_1986_H2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"J. Geertsen, J. Oddershede, J.R. Sabin, Phys. Rev. A 34 (1986) 1104"
]
}
Table 3 comparison row: Geertsen, Oddershede and Sabin (1986), Ref. [60], theory; S(u) for u = -1, -2, -3, -4, -5, -6 as Olney et al. print them. No uncertainty printed.
olney_1997/moments_D2#
{
"id": "moments_D2",
"material": "D2",
"file": "D2/olney_1997__moments_D2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [14], the authors’ own 1997 measurement, then in preparation), after renormalising its scale to the polarizability of the s-2_D2 dataset (see there): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_D2#
{
"id": "s-2_D2",
"material": "D2",
"file": "D2/olney_1997__s-2_D2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"A.C. Newell, R.D. Baird, J. Appl. Phys. 36 (1965) 3751 (as Olney et al. cite it for D2; that paper, curated as newell_1965, has no deuterium value)"
]
}
Table 3 ‘Expt’ row, S(-2) column: 5.368 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [123], Newell and Baird (1965) as printed; but Newell and Baird measured no D2 (newell_1965 and the library paper checked), so the true origin of 5.368 is unknown (Table 1 also lists 5.368 under note e, Newell and Baird) (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/moments_N2#
{
"id": "moments_N2",
"material": "N2",
"file": "N2/olney_1997__moments_N2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [6], Chan et al. 1993 = chan_1993_n2), after renormalising its scale to the polarizability of the s-2_N2 dataset (hohm_1990): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_N2#
{
"id": "s-2_N2",
"material": "N2",
"file": "N2/olney_1997__s-2_N2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"hohm_1990"
]
}
Table 3 ‘Expt’ row, S(-2) column: 11.75 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [79], Hohm and Kerl, Mol. Phys. 69, 803 (1990) = hohm_1990 (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/zeiss_1977_N2#
{
"id": "zeiss_1977_N2",
"material": "N2",
"file": "N2/olney_1997__zeiss_1977_N2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"zeiss_1977"
]
}
Table 3 comparison row: Zeiss, Meath, MacDonald and Dawson (1977), Ref. [49], DOSD; S(u) for u = -1, -2, -3, -4, -6, -8, -10 as Olney et al. print them. No uncertainty printed.
olney_1997/langhoff_1969_N2#
{
"id": "langhoff_1969_N2",
"material": "N2",
"file": "N2/olney_1997__langhoff_1969_N2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"langhoff_1969"
]
}
Table 3 comparison row: Langhoff and Karplus (1969), Ref. [63], empirical (fit to refractivity); identical to langhoff_1969’s Table I; S(u) for u = -2, -4, -6, -8 as Olney et al. print them. No uncertainty printed.
olney_1997/packer_1994_N2#
{
"id": "packer_1994_N2",
"material": "N2",
"file": "N2/olney_1997__packer_1994_N2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"M.J. Packer, S.P.A. Sauer, J. Oddershede, J. Chem. Phys. 100 (1994) 8969"
]
}
Table 3 comparison row: Packer, Sauer and Oddershede (1994), Ref. [61], theory; S(u) for u = -2, -4, -6 as Olney et al. print them. No uncertainty printed.
olney_1997/kosman_1985_N2#
{
"id": "kosman_1985_N2",
"material": "N2",
"file": "N2/olney_1997__kosman_1985_N2.csv",
"table": "tbl_e403ff88c1f4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"W.M. Kosman, S. Wallace, J. Chem. Phys. 82 (1985) 1385"
]
}
Table 3 comparison row: Kosman and Wallace (1985), Ref. [62], theory; S(u) for u = -1, -2, -3, -4, -5, -6 as Olney et al. print them. No uncertainty printed.
olney_1997/moments_O2#
{
"id": "moments_O2",
"material": "O2",
"file": "O2/olney_1997__moments_O2.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [12,18], Chan et al. 1993 = chan_1993_o2, and Brion et al. 1979), after renormalising its scale to the polarizability of the s-2_O2 dataset (hohm_1994b): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_O2#
{
"id": "s-2_O2",
"material": "O2",
"file": "O2/olney_1997__s-2_O2.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"hohm_1994b"
]
}
Table 3 ‘Expt’ row, S(-2) column: 10.59 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [81], Hohm, Mol. Phys. 81, 157 (1994) = hohm_1994b (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/zeiss_1977_O2#
{
"id": "zeiss_1977_O2",
"material": "O2",
"file": "O2/olney_1997__zeiss_1977_O2.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"zeiss_1977"
]
}
Table 3 comparison row: Zeiss, Meath, MacDonald and Dawson (1977), Ref. [49], DOSD; S(u) for u = -1, -2, -3, -4, -6, -8, -10 as Olney et al. print them. No uncertainty printed.
olney_1997/langhoff_1969_O2#
{
"id": "langhoff_1969_O2",
"material": "O2",
"file": "O2/olney_1997__langhoff_1969_O2.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"langhoff_1969"
]
}
Table 3 comparison row: Langhoff and Karplus (1969), Ref. [63], empirical (fit to refractivity); identical to langhoff_1969’s Table I; S(u) for u = -2, -4, -6, -8 as Olney et al. print them. No uncertainty printed.
olney_1997/moments_CO#
{
"id": "moments_CO",
"material": "CO",
"file": "CO/olney_1997__moments_CO.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [8], Chan et al. 1993 = chan_1993_co), after renormalising its scale to the polarizability of the s-2_CO dataset (watson_1936): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_CO#
{
"id": "s-2_CO",
"material": "CO",
"file": "CO/olney_1997__s-2_CO.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"watson_1936"
]
}
Table 3 ‘Expt’ row, S(-2) column: 13.06 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [100], Watson and Ramaswamy, Proc. R. Soc. A 156, 130 and 144 (1936) (p. 144 curated as watson_1936) (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/kumar_1994_CO#
{
"id": "kumar_1994_CO",
"material": "CO",
"file": "CO/olney_1997__kumar_1994_CO.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"kumar_1994"
]
}
Table 3 comparison row: Kumar and Meath (1994), Ref. [56], DOSD; S(u) for u = -1, -2, -3, -4, -5, -6, -8 as Olney et al. print them; equal to kumar_1994’s Table 1 isotropic sums to every printed digit (checked 2026-09-27). No uncertainty printed.
olney_1997/parker_1976_CO#
{
"id": "parker_1976_CO",
"material": "CO",
"file": "CO/olney_1997__parker_1976_CO.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"G.A. Parker, R.T. Pack, J. Chem. Phys. 64 (1976) 2010"
]
}
Table 3 comparison row: Parker and Pack (1976), Ref. [65], empirical; S(u) for u = -2, -4, -6, -8, -10 as Olney et al. print them. No uncertainty printed.
olney_1997/packer_1994_CO#
{
"id": "packer_1994_CO",
"material": "CO",
"file": "CO/olney_1997__packer_1994_CO.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"M.J. Packer, S.P.A. Sauer, J. Oddershede, J. Chem. Phys. 100 (1994) 8969"
]
}
Table 3 comparison row: Packer, Sauer and Oddershede (1994), Ref. [61], theory; S(u) for u = -2, -4, -6 as Olney et al. print them. No uncertainty printed.
olney_1997/moments_CO2#
{
"id": "moments_CO2",
"material": "CO2",
"file": "CO2/olney_1997__moments_CO2.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [22], Chan et al. 1993 = chan_1993_co2), after renormalising its scale to the polarizability of the s-2_CO2 dataset (hohm_1994b): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_CO2#
{
"id": "s-2_CO2",
"material": "CO2",
"file": "CO2/olney_1997__s-2_CO2.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"hohm_1994b"
]
}
Table 3 ‘Expt’ row, S(-2) column: 17.51 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [81], Hohm, Mol. Phys. 81, 157 (1994) = hohm_1994b (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/jhanwar_1982_CO2#
{
"id": "jhanwar_1982_CO2",
"material": "CO2",
"file": "CO2/olney_1997__jhanwar_1982_CO2.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"jhanwar_1982"
]
}
Table 3 comparison row: Jhanwar and Meath (1982), Ref. [52], DOSD; S(u) for u = -1, -2, -3, -4, -6, -8, -10 as Olney et al. print them; equal to jhanwar_1982’s electronic (UV) CO2 sums to every printed digit (checked 2026-09-27). No uncertainty printed.
olney_1997/pack_1974_CO2#
{
"id": "pack_1974_CO2",
"material": "CO2",
"file": "CO2/olney_1997__pack_1974_CO2.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"R.T. Pack, J. Chem. Phys. 61 (1974) 2091"
]
}
Table 3 comparison row: Pack (1974), Ref. [66], empirical; S(u) for u = -2, -4, -6, -8 as Olney et al. print them. No uncertainty printed.
olney_1997/moments_N2O#
{
"id": "moments_N2O",
"material": "N2O",
"file": "N2O/olney_1997__moments_N2O.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [11], Chan et al. 1994 = chan_1994), after renormalising its scale to the polarizability of the s-2_N2O dataset (hohm_1994b): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_N2O#
{
"id": "s-2_N2O",
"material": "N2O",
"file": "N2O/olney_1997__s-2_N2O.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"hohm_1994b"
]
}
Table 3 ‘Expt’ row, S(-2) column: 19.70 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [81], Hohm, Mol. Phys. 81, 157 (1994) = hohm_1994b (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/zeiss_1977_N2O#
{
"id": "zeiss_1977_N2O",
"material": "N2O",
"file": "N2O/olney_1997__zeiss_1977_N2O.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"zeiss_1977"
]
}
Table 3 comparison row: Zeiss, Meath, MacDonald and Dawson (1977), Ref. [49], DOSD; S(u) for u = -1, -2, -3, -4, -6, -8, -10 as Olney et al. print them. No uncertainty printed.
olney_1997/moments_CH4#
{
"id": "moments_CH4",
"material": "CH4",
"file": "CH4/olney_1997__moments_CH4.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check"
}
Table 3 ‘Expt’ row: S(u), u = -1, -3, -4, -5, -6, -8, -10, of the refined dipole (e,e) spectrum (Ref. [24], Au et al. 1993 = au_1993), after renormalising its scale to the polarizability of the s-2_CH4 dataset (hohm_1993): the scale of these sums is not independent of it; their shape is the (e,e) spectrum’s, originally estimated accurate to 5 % (pp. 64-65). S(-1) is less accurate (high-energy tail, p. 82). No uncertainty printed.
olney_1997/s-2_CH4#
{
"id": "s-2_CH4",
"material": "CH4",
"file": "CH4/olney_1997__s-2_CH4.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"hohm_1993"
]
}
Table 3 ‘Expt’ row, S(-2) column: 17.26 au, printed with the reference of the polarizability the spectrum was renormalised to, Ref. [67], Hohm, Mol. Phys. 78, 929 (1993) = hohm_1993 (note a: the renormalisation value is ‘the first entry ... in this column’). It is that polarizability (the static value, or the static limit of the spectrum scaled to a dynamic value), not an independent sum: never fitted beside its original.
olney_1997/thomas_1977_CH4#
{
"id": "thomas_1977_CH4",
"material": "CH4",
"file": "CH4/olney_1997__thomas_1977_CH4.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"thomas_1977"
]
}
Table 3 comparison row: Thomas and Meath (1977), Ref. [50], DOSD; S(u) for u = -1, -2, -4, -6, -8 as Olney et al. print them. Equal to thomas_1977 (checked 2026-09-27) except S(-6): printed 289.3 here, 2.983(2) = 298.3 in the original (p. 121), a transposition by Olney et al. (source notes, finding (1)), corrected by an erratum (TC-606). No uncertainty printed.
olney_1997/hohm_1993_CH4#
{
"id": "hohm_1993_CH4",
"material": "CH4",
"file": "CH4/olney_1997__hohm_1993_CH4.csv",
"table": "tbl_55a125f18af7",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"hohm_1993"
]
}
Table 3 comparison row: Hohm (1993), Ref. [67], empirical (Cauchy moments from refractivity); the same four numbers as Hohm 1993’s Table 2 ‘this work’ row; S(u) for u = -2, -4, -6, -8 as Olney et al. print them. No uncertainty printed.
olney_1997/table1_He#
{
"id": "table1_He",
"material": "He",
"file": "He/olney_1997__table1_He.csv",
"table": "tbl_96bf5b17dd16",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 1.407 au, S(-2) of the originally published, valence-shell TRK normalised spectrum (Ref. [5], Chan et al. 1991 = chan_1991), before the refinement of Table 3. Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed.
olney_1997/table1_Ne#
{
"id": "table1_Ne",
"material": "Ne",
"file": "Ne/olney_1997__table1_Ne.csv",
"table": "tbl_96bf5b17dd16",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 2.571 au, S(-2) of the originally published, valence-shell TRK normalised spectrum (Ref. [9], Chan et al. 1992 = chan_1992_neon), before the refinement of Table 3. Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed.
olney_1997/table1_Ar#
{
"id": "table1_Ar",
"material": "Ar",
"file": "Ar/olney_1997__table1_Ar.csv",
"table": "tbl_96bf5b17dd16",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 11.23 au, S(-2) of the originally published, single-point normalised to optical photoabsorption spectrum (Ref. [10], Chan et al. 1992 = chan_1992), before the refinement of Table 3. Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed.
olney_1997/table1_Kr#
{
"id": "table1_Kr",
"material": "Kr",
"file": "Kr/olney_1997__table1_Kr.csv",
"table": "tbl_96bf5b17dd16",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 16.86 au, S(-2) of the originally published, single-point normalised to optical photoabsorption spectrum (Ref. [10], Chan et al. 1992 = chan_1992), before the refinement of Table 3. Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed.
olney_1997/table1_Xe#
{
"id": "table1_Xe",
"material": "Xe",
"file": "Xe/olney_1997__table1_Xe.csv",
"table": "tbl_96bf5b17dd16",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 27.03 au, S(-2) of the originally published, single-point normalised to optical photoabsorption spectrum (Ref. [10], Chan et al. 1992 = chan_1992), before the refinement of Table 3. Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed.
olney_1997/table1_H2#
{
"id": "table1_H2",
"material": "H2",
"file": "H2/olney_1997__table1_H2.csv",
"table": "tbl_96bf5b17dd16",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 5.314 au, S(-2) of the originally published, single-point normalised to optical photoabsorption spectrum (Ref. [13,14], Chan et al. 1992 and the authors’ own 1997 measurement, then in preparation), before the refinement of Table 3. Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed.
olney_1997/table1_D2#
{
"id": "table1_D2",
"material": "D2",
"file": "D2/olney_1997__table1_D2.csv",
"table": "tbl_96bf5b17dd16",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 5.285 au, S(-2) of the originally published, normalised (the method is not stated for D2; p. 65 names H2 [13,14] as single-point normalised) spectrum (Ref. [14], the authors’ own 1997 measurement, then in preparation), before the refinement of Table 3. Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed.
olney_1997/table1_N2#
{
"id": "table1_N2",
"material": "N2",
"file": "N2/olney_1997__table1_N2.csv",
"table": "tbl_96bf5b17dd16",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 11.54 au, S(-2) of the originally published, valence-shell TRK normalised spectrum (Ref. [6], Chan et al. 1993 = chan_1993_n2), before the refinement of Table 3. Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed.
olney_1997/table1_O2#
{
"id": "table1_O2",
"material": "O2",
"file": "O2/olney_1997__table1_O2.csv",
"table": "tbl_96bf5b17dd16",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 10.54 au, S(-2) of the originally published, valence-shell TRK normalised spectrum (Ref. [12,18], Chan et al. 1993 = chan_1993_o2, and Brion et al. 1979), before the refinement of Table 3. Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed.
olney_1997/table1_CO#
{
"id": "table1_CO",
"material": "CO",
"file": "CO/olney_1997__table1_CO.csv",
"table": "tbl_96bf5b17dd16",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 13.18 au, S(-2) of the originally published, valence-shell TRK normalised spectrum (Ref. [8], Chan et al. 1993 = chan_1993_co), before the refinement of Table 3. The value after correcting the energy scale of the published spectrum (note aa; Section 3.1, p. 69: its df/dE should be decreased by 2.5 % and its low-resolution energies lowered by 0.25 eV). Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed.
olney_1997/table1_CO_published#
{
"id": "table1_CO_published",
"material": "CO",
"file": "CO/olney_1997__table1_CO_published.csv",
"table": "tbl_96bf5b17dd16",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "excluded"
}
Table 1, column 2, first entry: 12.64 au, S(-2) of the originally published CO spectrum (Ref. [8], Chan et al. 1993 = chan_1993_co), whose low-resolution energy scale Olney et al. found 0.25 eV too high (Section 3.1, p. 69). Excluded: superseded by the corrected 13.18 au (table1_CO).
olney_1997/table1_CO2#
{
"id": "table1_CO2",
"material": "CO2",
"file": "CO2/olney_1997__table1_CO2.csv",
"table": "tbl_96bf5b17dd16",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 16.92 au, S(-2) of the originally published, valence-shell TRK normalised spectrum (Ref. [22], Chan et al. 1993 = chan_1993_co2), before the refinement of Table 3. Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed.
olney_1997/table1_N2O#
{
"id": "table1_N2O",
"material": "N2O",
"file": "N2O/olney_1997__table1_N2O.csv",
"table": "tbl_82467dffab5d",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 20.23 au, S(-2) of the originally published, valence-shell TRK normalised spectrum (Ref. [11], Chan et al. 1994 = chan_1994), before the refinement of Table 3. Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed. chan_1994’s low-resolution Table 1 with its published tail gives 19.32 au (computed 2026-09-27), 4.7 % less: unexplained (source notes, finding (4)).
olney_1997/table1_CH4#
{
"id": "table1_CH4",
"material": "CH4",
"file": "CH4/olney_1997__table1_CH4.csv",
"table": "tbl_82467dffab5d",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check"
}
Table 1, column 2 ‘From dipole (e,e) This work’: 16.52 au, S(-2) of the originally published, valence-shell TRK normalised spectrum (Ref. [24], Au et al. 1993 = au_1993), before the refinement of Table 3. Static electronic polarizability; the original spectra are estimated accurate to 5 % (p. 65); no uncertainty printed. au_1993’s Table 7 with its published tail gives 17.06 au (computed 2026-09-27), 3.2 % more: unexplained (source notes, finding (4)).
Formulas#
No formulas are recorded.
Corrections#
[
{
"dataset": "thomas_1977_CH4",
"row": "-6",
"column": "value",
"printed": "289.3",
"corrected": "298.3",
"reason": "Transposed digits in Olney et al.'s reprint of Thomas & Meath's DOSD sums (TC-606). The original prints S(-6) = 2.983(2), i.e. 298.3, and its S(-4) and S(-8) (62.41, 1714) are reprinted here exactly.",
"evidence": "thomas_1977, p. 121 (dataset thomas_1977/moments_text, row -6 = 2.983e2); hohm_1993 and spackman_1991 also print 298.3 for this DOSD."
}
]
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.