kumar_1994#
A. Kumar and W. J. Meath, “Reliable isotropic and anisotropic dipole properties, and dipolar dispersion energy coefficients, for CO evaluated using constrained dipole oscillator strength techniques”, Chem. Phys. 189, 467 (1994)
Source record · Catalogue · Review register
DOI: 10.1016/0301-0104(94)00309-2
Source kind: compilation
Recorded technique: Constrained anisotropic dipole oscillator strength distributions: the recommended isotropic CO DOSD of Jhanwar and Meath (1982, jhanwar_1982) split into perpendicular (Sigma -> Pi) and parallel (Sigma -> Sigma) components, df^z/dE = (1 + a_i^z) df/dE in each interval (Eq. (20)), the a_i^z fixed by constrained least squares to: S_2 and S_1 components from Mulder and Meath’s calculated anisotropy ratios with the isotropic DOSD values (Eqs. (21)-(22)); S_0 = 14 each; S_-1^perp = 9.025 and S_-1^par = 11.13 (adjusted so that the isotropic S_k and L_k agree with the isotropic DOSD, Eq. (24)); and alpha^perp = 12.15 and alpha^par = 15.74 a0^3 at 6328 A (Eq. (25)), from Bridge and Buckingham’s depolarization ratio (0.4800, error <= 1 %) and the isotropic DOSD’s alpha(6328 A). Thresholds E_perp = 8.0278 and E_par = 8.0028 eV (Huber and Herzberg) (pp. 469-470). The properties are integrals over the component DOSDs (Eqs. (1)-(10)).
Materials in structured entries: CO
Dataset quantities: cauchy_moment, depolarization_ratio, polarizability, polarizability_anisotropy, rayleigh_cross_section
Contents: 18 datasets; 2 formulas.
Curation notes#
Values per molecule, atomic units unless stated (alpha and gamma in a0^3); electronic only, not vibrationally or rotationally averaged. Isotropic P = (2 P^perp + P^par)/3 (Eq. (6)); gamma = alpha^par - alpha^perp (Eq. (5)). The DOSD is constrained to refractivity (through jhanwar_1982) and to Bridge and Buckingham’s depolarization ratio: its results are checks against those data, not independent of them.
Table 1 (p. 471): S_k for k = 2, 1, 0, -1/2, -1, -3/2, -2, -3, -4, -5, -6, -8. Isotropic (this work and Ref. [22] = jhanwar_1982) extracted. The components have no quantity in the vocabulary (a format need) and are given here as printed: perpendicular 1.380(4)b, 1.417(2)b, 1.400(1)b, 9.718, 9.025b, 9.836, 1.189(1), 2.146(1), 4.661(1), 1.139(2), 3.014(2), 2.458(3); parallel 1.376(4)b, 1.381(2)b, 1.400(1)b, 1.093(1), 1.113(1)b, 1.270(1), 1.546(1), 2.628(1), 5.156(1), 1.136(2), 2.757(2), 2.009(3) (b: constraints); so alpha^perp(0) = 11.89 and alpha^par(0) = 15.46 a0^3. Errors (note a): <~3 % for k = 2, <~2 % for k = 1, <~1 % for -4 <= k < 1, increasing slowly for k < -4. The isotropic S_-6 and S_-8 differ from jhanwar_1982 by 1.2 % and 3.3 % (292.9 / 296.5, 2308 / 2387; the paper: ‘appreciable (about 2-3%) only for the S_k for k = -6, -8 and 2’).
Table 2 (p. 471): L_k and I_k (k = 2 ... -2) components and isotropic, with Ref. [22]’s isotropic: no quantity, not extracted (errors <= 1 %, L_-1 <~2 %). Relative anisotropies X(I_1) = 8 %, X(S_1) = -2.6 %, X(I_0) = -20 % (p. 472).
Table 3 (p. 473): alpha(lambda) and gamma(lambda) at 24 wavelengths (infinity and 8000-1850.7 A), this work (errors <~0.5 % for alpha, <~1 % for gamma), with SOPPA values of Oddershede and Svendsen (Ref. [49]) and Jorgensen et al. (Ref. [50]) and experiment (note b: ‘Ref. [41] for gamma = infinity’ (sic: lambda), ‘Ref. [16] all other wavelengths’: Watson and Ramaswamy’s static 13.08 and Smith, Huber and Parkinson’s (smith_1976) UV values, converted by Kumar and Meath; Smith et al.’s error +-0.1 % above 2000 A and +-0.6 % below, p. 472). The wavelengths are vacuum (epsilon = hc/lambda; Smith et al.’s are vacuum). Text values (p. 472): gamma(0) of Wolf et al. 6.57 (from their S_-2^perp = 10.97, S_-2^par = 17.54), Sunil and Jordan 3.79, Amos 3.78 (CI; SCF 3.32), Werner and Meyer 3.91, Rijks and Wormer 3.15 (TDCHF) and 5.26 (MBPT), Hettema et al. 4.43, Diercksen and Sadlej 3.57; static isotropic S_-2: Watson and Ramaswamy 13.09, Wolf et al. 13.16, Hettema et al. 13.27, Sunil and Jordan 13.06, Werner and Meyer 13.05, Amos 13.01, Rijks and Wormer 13.64 (MBPT) and 12.25 (TDCHF); averaging raises S_-2 by about 0.6 % (Amos). Bogaard et al.’s measured gamma at 4880, 5145 and 6328 A (3.797, 3.772, 3.590) and Amos’s experimental estimate gamma(0) = 3.65 +- 0.06 are inline datasets.
Table 4 (p. 474): the total depolarization ratio for vertically polarized light, rho_v^T = 3 gamma^2/(45 alpha^2 + 4 gamma^2) (Eq. (9)), printed as 100 rho, and the Rayleigh cross section Q = 128 pi^5/(9 lambda^4) [3 alpha^2 + (2/3) gamma^2] (Eq. (10)) in 1e-27 cm^2, at 18 wavelengths 6328-1854.6 A. Checked (2026-09-27) with Table 3’s alpha and gamma: Q(6328 A) = 3.233 (printed 3.234), Q(2754 A) = 109.0 (1.090(2)); at 1854.6 A Eq. (10) with alpha about 18.3 and gamma about 3.49 gives about 815, but the table prints 2.159(2) = 215.9 (below the 794.0 at 1862.7 A): a misprint whose true digits cannot be recovered, so the row is excluded; its rho (0.2433) is consistent (0.242 from Eq. (9)). The text (p. 473) quotes Bridge and Buckingham’s ‘0.4800 +- 0.005’ and Baas and Van den Hout’s ‘0.48 +- 0.02 and 0.49 +- 0.02’ (as 100 rho, like the table), Bogaard et al.’s 0.517 +- 0.007 (5145 A) and 0.521 +- 0.007 (4880 A) and Rodwell et al.’s 0.59 (4880 A) as ‘much too high’ (inline datasets). Errors: rho <= 1 % at 6328 A rising to <= 1.5 % at 1854 A; Q ‘<= 0.5% for lambda < 2754 A [sic, probably >], increasing to <= 1% at lambda = 1854 A’.
Table 5 (p. 474): the Becquerel (r = 1) Verdet constants V_N (microminutes per oersted cm, Eq. (8)) from the DOSD and SOPPA, and r = V/V_N with Ingersoll and Liebenberg’s measured V (ingersoll_1956), 9875-3635 A; mean r = 0.6679: not extracted (the density behind V_N is not stated; V_N is a model quantity). Tables 6-8 (p. 475): C_AB, Gamma_AB, Delta_AB dispersion coefficients for CO with CO, H2, N2 and the rare gases: no quantity, not extracted (C_CO-CO = 81.31).
Table 9 (p. 475): ten-term perpendicular and parallel pseudo-DOSDs (formulas, no form: each is one component, not the isotropic polarizability; the isotropic alpha is (2 alpha^perp + alpha^par)/3).
Recorded bibliographic identity status: VALIDATED_WITH_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents.
Datasets#
kumar_1994/moments#
{
"id": "moments",
"material": "CO",
"file": "CO/kumar_1994__moments.csv",
"table": "tbl_a5187b988bd4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "check",
"uncertainty": {
"relative": 0.01,
"level": "not stated",
"relative_rows": {
"2": 0.03,
"1": 0.02
}
}
}
Table 1 ‘Isotropic, this work’: S_k (rows k; -0.5 for -1/2 ...) from the anisotropic DOSDs, (2 S^perp + S^par)/3. Errors <~3 % (k = 2), <~2 % (k = 1), <~1 % (-4 <= k < 1), increasing slowly below (note a). Constrained (source notes): a check.
kumar_1994/moments_jhanwar_1982#
{
"id": "moments_jhanwar_1982",
"material": "CO",
"file": "CO/kumar_1994__moments_jhanwar_1982.csv",
"table": "tbl_a5187b988bd4",
"quantity": "cauchy_moment",
"unit": "au",
"abscissa": "order",
"abscissa_unit": "1",
"use": "reproduced",
"reproduced_from": [
"jhanwar_1982"
]
}
Table 1 ‘Isotropic, Ref. [22]’: Jhanwar and Meath’s recommended isotropic sums (jhanwar_1982), including k = 0, -1/2, -3/2, -5 which jhanwar_1982’s Table 3 does not print. Where both print a value they agree to the printed digits (S_2 13.79(3), S_1 14.05(1), S_-1 9.727, S_-2 13.08, S_-3 23.05, S_-4 48.27, S_-6 29.65(1), S_-8 23.87(2) there).
kumar_1994/alpha_present#
{
"id": "alpha_present",
"material": "CO",
"file": "CO/kumar_1994__alpha_present.csv",
"table": "tbl_77c53d70381b",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "check",
"uncertainty": {
"relative": 0.005,
"level": "not stated"
}
}
Table 3 ‘Dynamic polarizability, this work’: the isotropic electronic polarizability from the DOSD at 24 wavelengths (the cell inf is the static limit). Errors <~0.5 % (note a). Constrained to refractivity (through jhanwar_1982): a check.
kumar_1994/gamma_present#
{
"id": "gamma_present",
"material": "CO",
"file": "CO/kumar_1994__gamma_present.csv",
"table": "tbl_77c53d70381b",
"quantity": "polarizability_anisotropy",
"unit": "au",
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "check",
"uncertainty": {
"relative": 0.01,
"level": "not stated"
}
}
Table 3 ‘Anisotropy, this work’: gamma = alpha^par - alpha^perp from the DOSD at 24 wavelengths; gamma(0) = 3.567. Errors <~1 %, larger at the lower gamma (note a). Constrained at 6328 A to Bridge and Buckingham’s depolarization ratio: a check.
kumar_1994/alpha_oddershede_1982#
{
"id": "alpha_oddershede_1982",
"material": "CO",
"file": "CO/kumar_1994__alpha_oddershede_1982.csv",
"table": "tbl_77c53d70381b",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "reproduced",
"reproduced_from": [
"J. Oddershede and E. N. Svendsen, Chem. Phys. 64, 359 (1982)"
]
}
Table 3: alpha (a0^3) against wavelength; SOPPA, no vibrational or rotational averaging; about 5 % below the DOSD (p. 472).
kumar_1994/alpha_jorgensen_1978#
{
"id": "alpha_jorgensen_1978",
"material": "CO",
"file": "CO/kumar_1994__alpha_jorgensen_1978.csv",
"table": "tbl_77c53d70381b",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "reproduced",
"reproduced_from": [
"P. Jorgensen, J. Oddershede, P. Albertsen and N. H. F. Beebe, J. Chem. Phys. 68, 2533 (1978)"
]
}
Table 3: alpha (a0^3) against wavelength; SOPPA; about 19 % below the DOSD (p. 472).
kumar_1994/gamma_oddershede_1982#
{
"id": "gamma_oddershede_1982",
"material": "CO",
"file": "CO/kumar_1994__gamma_oddershede_1982.csv",
"table": "tbl_77c53d70381b",
"quantity": "polarizability_anisotropy",
"unit": "au",
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "reproduced",
"reproduced_from": [
"J. Oddershede and E. N. Svendsen, Chem. Phys. 64, 359 (1982)"
]
}
Table 3: gamma (a0^3) against wavelength; SOPPA.
kumar_1994/gamma_jorgensen_1978#
{
"id": "gamma_jorgensen_1978",
"material": "CO",
"file": "CO/kumar_1994__gamma_jorgensen_1978.csv",
"table": "tbl_77c53d70381b",
"quantity": "polarizability_anisotropy",
"unit": "au",
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "reproduced",
"reproduced_from": [
"P. Jorgensen, J. Oddershede, P. Albertsen and N. H. F. Beebe, J. Chem. Phys. 68, 2533 (1978)"
]
}
Table 3: gamma (a0^3) against wavelength; SOPPA.
kumar_1994/alpha_watson_1936#
{
"id": "alpha_watson_1936",
"material": "CO",
"file": "CO/kumar_1994__alpha_watson_1936.csv",
"table": "tbl_77c53d70381b",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "reproduced",
"reproduced_from": [
"watson_1936"
]
}
Table 3 ‘experiment’ at infinite wavelength (note b, Ref. [41]): Watson and Ramaswamy’s static polarizability, 13.08 a0^3 (the text quotes their S_-2 as 13.09), derived from their refractivity data.
kumar_1994/alpha_smith_1976#
{
"id": "alpha_smith_1976",
"material": "CO",
"file": "CO/kumar_1994__alpha_smith_1976.csv",
"table": "tbl_77c53d70381b",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "reproduced",
"reproduced_from": [
"smith_1976"
]
}
Table 3 ‘experiment’ at 2894-1850.7 A (note b, Ref. [16]): Smith, Huber and Parkinson’s measured refractivities (smith_1976 experiment_CO) as polarizabilities in a0^3, converted by Kumar and Meath (method not stated); experimental error +-0.1 % above 2000 A and +-0.6 % below (p. 472).
kumar_1994/depolarization#
{
"id": "depolarization",
"material": "CO",
"file": "CO/kumar_1994__depolarization.csv",
"table": "tbl_d2eb2911fa57",
"quantity": "depolarization_ratio",
"scale": 0.01,
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "check",
"uncertainty": {
"relative": 0.015,
"level": "not stated"
},
"parameters": {
"kind": "rayleigh",
"polarization": "linear",
"geometry": "vertically polarized incident light; total (Rayleigh line with its rotational Raman wings), Eq. (9) from alpha and gamma"
}
}
Table 4 ‘100 rho_v^T’: the total depolarization ratio for vertically polarized incident light from the DOSD’s alpha and gamma, Eq. (9), printed times 100 (scale 1e-2), 18 wavelengths; the 6328 A value is Bridge and Buckingham’s by construction. Errors <= 1 % at 6328 A rising to <= 1.5 % at 1854 A (note a): 1.5 % stored.
kumar_1994/rayleigh#
{
"id": "rayleigh",
"material": "CO",
"file": "CO/kumar_1994__rayleigh.csv",
"table": "tbl_d2eb2911fa57",
"quantity": "rayleigh_cross_section",
"unit": "cm2",
"scale": 1e-27,
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "check",
"excluded_rows": {
"1854.6": "printed 2.159(2) = 215.9, below the 794.0 at 1862.7 A; Eq. (10) with Table 3's alpha and gamma gives about 815 (source notes): a misprint whose digits cannot be recovered"
},
"uncertainty": {
"relative": 0.01,
"level": "not stated"
}
}
Table 4 ‘Q_Ray’: the Rayleigh cross section from the DOSD’s alpha and gamma, Eq. (10), in 1e-27 cm^2, 18 wavelengths (6328 A: 3.234, reproduced by Eq. (10) to 3.233). Errors <= 0.5-1 % (note a): 1 % stored. The 1854.6 A row is excluded.
kumar_1994/gamma_bogaard_1978#
{
"id": "gamma_bogaard_1978",
"material": "CO",
"table": "text",
"quantity": "polarizability_anisotropy",
"unit": "au",
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "reproduced",
"reproduced_from": [
"M. P. Bogaard, A. D. Buckingham, R. K. Pierens and A. H. White, J. Chem. Soc. Faraday Trans. I 74, 3008 (1978)"
]
}
3 inline points in the source record.
p. 472: ‘Bogaard et al. have obtained experimental results for gamma at lambda = 4880, 5145 and 6328 A, namely gamma = 3.797, 3.772 and 3.590 respectively’ (a0^3; from their depolarization ratios); ‘for the larger lambda values, agree well with our recommended values’. The wavelengths are the Ar+ and He-Ne lines as the paper prints them (medium not stated).
kumar_1994/gamma_amos_1980#
{
"id": "gamma_amos_1980",
"material": "CO",
"table": "text",
"quantity": "polarizability_anisotropy",
"unit": "au",
"abscissa_unit": "angstrom",
"use": "reproduced",
"reproduced_from": [
"R. D. Amos, Chem. Phys. Lett. 70, 613 (1980)",
"M. P. Bogaard, A. D. Buckingham, R. K. Pierens and A. H. White, J. Chem. Soc. Faraday Trans. I 74, 3008 (1978)"
],
"uncertainty": {
"column": true,
"level": "not stated"
}
}
1 inline points in the source record.
p. 472: Bogaard et al.’s results ‘have been used by Amos to obtain an experimental estimate of gamma(0) = 3.65 +- 0.06’ (a0^3, static; sigma the printed +-).
kumar_1994/depolarization_bridge_1966#
{
"id": "depolarization_bridge_1966",
"material": "CO",
"table": "text",
"quantity": "depolarization_ratio",
"scale": 0.01,
"abscissa_unit": "angstrom",
"use": "reproduced",
"reproduced_from": [
"N. J. Bridge and A. D. Buckingham, Proc. R. Soc. A 295, 334 (1966)"
],
"uncertainty": {
"column": true,
"level": "not stated"
},
"parameters": {
"kind": "rayleigh",
"polarization": "linear",
"geometry": "as the source measured it (not stated here); compared with the table's total depolarization ratio for vertically polarized light"
}
}
1 inline points in the source record.
p. 473: ‘the result at lambda = 6328 A agrees with that of Bridge and Buckingham, namely 0.4800 +- 0.005’ (printed on the table’s 100 rho scale; error <= 1 %, p. 470); the constraint of the anisotropic DOSD. The wavelengths are laser lines as printed (medium not stated).
kumar_1994/depolarization_baas_1979#
{
"id": "depolarization_baas_1979",
"material": "CO",
"table": "text",
"quantity": "depolarization_ratio",
"scale": 0.01,
"abscissa_unit": "angstrom",
"use": "reproduced",
"reproduced_from": [
"F. Baas and K. D. Van den Hout, Physica A 95, 597 (1979)"
],
"uncertainty": {
"column": true,
"level": "not stated"
},
"parameters": {
"kind": "rayleigh",
"polarization": "linear",
"geometry": "as the source measured it (not stated here); compared with the table's total depolarization ratio for vertically polarized light"
}
}
2 inline points in the source record.
p. 473: ‘The experimental results of Baas and Van den Haut [sic], 0.48 +- 0.02 and 0.49 +- 0.02 for lambda = 6328 and 5145 A’ (100 rho). The wavelengths are laser lines as printed (medium not stated).
kumar_1994/depolarization_bogaard_1978#
{
"id": "depolarization_bogaard_1978",
"material": "CO",
"table": "text",
"quantity": "depolarization_ratio",
"scale": 0.01,
"abscissa_unit": "angstrom",
"use": "reproduced",
"reproduced_from": [
"M. P. Bogaard, A. D. Buckingham, R. K. Pierens and A. H. White, J. Chem. Soc. Faraday Trans. I 74, 3008 (1978)"
],
"uncertainty": {
"column": true,
"level": "not stated"
},
"parameters": {
"kind": "rayleigh",
"polarization": "linear",
"geometry": "as the source measured it (not stated here); compared with the table's total depolarization ratio for vertically polarized light"
}
}
2 inline points in the source record.
p. 473: ‘the rho_v^T obtained by Bogaard et al., namely 0.517 +- 0.007 and 0.521 +- 0.007 at lambda = 5145 and 4880 A respectively ... are much too high’ (100 rho). The wavelengths are laser lines as printed (medium not stated).
kumar_1994/depolarization_rodwell_1971#
{
"id": "depolarization_rodwell_1971",
"material": "CO",
"table": "text",
"quantity": "depolarization_ratio",
"scale": 0.01,
"abscissa_unit": "angstrom",
"use": "reproduced",
"reproduced_from": [
"R. L. Rodwell, G. M. Aval and J. J. Barrett, J. Chem. Phys. 54, 1960 (1971)"
],
"parameters": {
"kind": "rayleigh",
"polarization": "linear",
"geometry": "as the source measured it (not stated here); compared with the table's total depolarization ratio for vertically polarized light"
}
}
1 inline points in the source record.
p. 473: ‘and by Rodwell et al., 0.59 at lambda = 4880 A, are much too high’ (100 rho). The wavelengths are laser lines as printed (medium not stated).
Formulas#
kumar_1994/pseudospectrum_perpendicular#
{
"id": "pseudospectrum_perpendicular",
"material": "CO",
"equation": "Table 9, p. 475, with Eq. (17)",
"printed": "(E_i, f_i), perpendicular: (0.300745, 0.576888(-1)); (0.321548, 0.121756); (0.402378, 0.192146); (0.492648, 0.767736); (0.668134, 0.110571(1)); (0.103327(1), 0.220892(1)); (0.183740(1), 0.353451(1)); (0.422781(1), 0.232580(1)); (0.235030(2), 0.356264(1)); (0.309335(3), 0.123072)",
"variable": "E: excitation energy in hartree; f: oscillator strength of the perpendicular component; alpha^perp(omega) = sum f / (E^2 - omega^2) in atomic units (one component; the isotropic alpha is (2 alpha^perp + alpha^par)/3)",
"state": "none (per molecule)",
"density": "none",
"range": "below the first resonance (the lowest pole is at 0.30 hartree, 8.2 eV)",
"coefficients": {
"E1": "0.300745",
"f1": "0.576888e-1",
"E2": "0.321548",
"f2": "0.121756",
"E3": "0.402378",
"f3": "0.192146",
"E4": "0.492648",
"f4": "0.767736",
"E5": "0.668134",
"f5": "0.110571e1",
"E6": "0.103327e1",
"f6": "0.220892e1",
"E7": "0.183740e1",
"f7": "0.353451e1",
"E8": "0.422781e1",
"f8": "0.232580e1",
"E9": "0.235030e2",
"f9": "0.356264e1",
"E10": "0.309335e3",
"f10": "0.123072"
},
"check": "S(k) = sum f E^k reproduces Table 1's perpendicular sums: S_2 = 13800 (1.380(4)), S_1 = 141.7, S_0 = 14.00, S_-1 = 9.025, S_-2 = 11.89 (1.189(1)), S_-4 = 46.61, S_-6 = 301.4, S_-8 = 2458; S_-1/2 = 9.723 against 9.718; alpha at 6328 A is 12.145 (the constraint 12.15) (computed 2026-09-27)."
}
A ten-term pseudo-DOSD fitted to the component’s S_k, k = 2 ... -17. No form: a component, not the isotropic polarizability a model would give.
kumar_1994/pseudospectrum_parallel#
{
"id": "pseudospectrum_parallel",
"material": "CO",
"equation": "Table 9, p. 475, with Eq. (17)",
"printed": "(E_i, f_i), parallel: (0.300049, 0.422541(-1)); (0.321275, 0.911161(-1)); (0.406158, 0.166808); (0.504564, 0.120363(1)); (0.668546, 0.192140(1)); (0.990296, 0.303608(1)); (0.167222(1), 0.249242(1)); (0.430373(1), 0.145543(1)); (0.244579(2), 0.346766(1)); (0.307471(3), 0.123200)",
"variable": "E: excitation energy in hartree; f: oscillator strength of the parallel component; alpha^para(omega) = sum f / (E^2 - omega^2) in atomic units (one component; the isotropic alpha is (2 alpha^perp + alpha^par)/3)",
"state": "none (per molecule)",
"density": "none",
"range": "below the first resonance (the lowest pole is at 0.30 hartree, 8.2 eV)",
"coefficients": {
"E1": "0.300049",
"f1": "0.422541e-1",
"E2": "0.321275",
"f2": "0.911161e-1",
"E3": "0.406158",
"f3": "0.166808",
"E4": "0.504564",
"f4": "0.120363e1",
"E5": "0.668546",
"f5": "0.192140e1",
"E6": "0.990296",
"f6": "0.303608e1",
"E7": "0.167222e1",
"f7": "0.249242e1",
"E8": "0.430373e1",
"f8": "0.145543e1",
"E9": "0.244579e2",
"f9": "0.346766e1",
"E10": "0.307471e3",
"f10": "0.123200"
},
"check": "S(k) = sum f E^k reproduces Table 1's parallel sums: S_2 = 13760 (1.376(4)), S_1 = 138.1, S_0 = 14.00, S_-1 = 11.13, S_-2 = 15.46 (1.546(1)), S_-4 = 51.56, S_-6 = 275.7, S_-8 = 2009; S_-1/2 = 10.93; alpha at 6328 A is 15.737 (the constraint 15.74) (computed 2026-09-27)."
}
A ten-term pseudo-DOSD fitted to the component’s S_k, k = 2 ... -17. No form: a component, not the isotropic polarizability a model would give.
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.