kumar_1985#

A. Kumar and W. J. Meath, Can. J. Chem. 63, 1616 (1985)

Source record · Catalogue · Review register

Source kind: compilation

Recorded technique: Constrained dipole oscillator strength distributions (DOSDs): measured photoabsorption and fast-electron energy-loss oscillator-strength data (discrete lines from Moore’s levels and several f-value sources; continuum from the references in Tables 8-11; Henke et al. and Veigele’s photoelectric cross sections at high energy; the Stobbe formula above 100 keV), each spectral region scaled by (1 + a_j) (Eq. [5]) so that the whole distribution satisfies the Thomas-Reiche-Kuhn sum rule S_0 = Z and two molar refractivities R_lambda = (4 pi/3) N_A alpha_d(lambda) (Eq. [6]); the adopted DOSD is the one of least overall adjustment (STD, about 0.5). Starting distributions followed Berkowitz’s (1979) analysis of the rare-gas spectra (pp. 1616-1618, 1623).

Materials in structured entries: Ar, Kr, Ne, Xe

Dataset quantities: cauchy_moment, interval_oscillator_strength, molar_refractivity

Contents: 16 datasets; 0 formulas.

Curation notes#

Only the rare gases are curated: HF, HCl and HBr (Tables 1-7, and their columns in Table 2) are not species of the package and are skipped.

Dipole sums S_k = sum_i (E_i/2R)^k f_i + integral (E/2R)^k (df/dE) dE (Eqs. [1], [4]), atomic units (energies in hartree); S_-2 = alpha_d/a0^3 is the static polarizability, S_0 = Z by construction, and S_-2, S_-4, S_-6, ... are the Cauchy coefficients of alpha(omega).

Refractivity constraints (captions of Tables 8-11 and p. 1623): Ne R(5462.25 A) = 1.00537 and R(2894.44 A) = 1.02573 cm^3/mol from Cuthbertson and Cuthbertson (1932) ‘correcting for non-ideal behaviour by using the second virial coefficient of Michels et al.’; Ar R(6329.9 A) = 4.1973 and R(4766.2 A) = 4.2407 from Coulon, Montixi and Occelli (1981); Kr R(2632.1 A) = 7.0106 and R(1770.9 A) = 8.3522 from Smith, Huber and Parkinson (1976); Xe R(2537.0 A) = 12.1423 and R(1702.0 A) = 17.7290 from Bideau-Mehu et al. (1981). These are extracted as reproduced molar refractivities (constraint_*); the S_k (k < 0) are therefore not independent of those refractivity data. Wavelengths are vacuum wavelengths (they are those sources’ vacuum values: 5462.23/2894.44 A, 263.21/177.09 nm, 253.7/170.2 nm).

Uncertainties (p. 1628): ‘For the rare gases the estimated errors in the S_k, for -6 <~ k <~ 0, are <~1%. L_0 and S_1 are uncertain by ~2%’; S_k for k >= 1, ‘particularly for k = 2, can have uncertainties of ~3%’; all ‘under the assumption that the values of the molar refractivity constraints ... are reliable (errors <~0.5%)’. No level stated.

Table 12 misprint: Leonard and Barker’s krypton S_-4 is printed ‘5.665’ without its power of ten (image checked); 56.65 fits between S_-3 = 29.44 and S_-5 = 116.4 and the adopted 56.32 (erratum).

Integrated oscillator strengths (Tables 8-11): the format has no quantity for an oscillator strength integrated over a photon-energy interval (it needs two energies). They are stored as oscillator_strength with an index abscissa (the row’s position) and the interval in eV as the row id, e.g. ‘21.47-21.57’ or ‘discrete:16.67-21.48’ (the whole discrete spectrum); the reference number of each cell’s data is in the printed cell. Only the ‘Adopted DOSD’ column is extracted; the other columns are the integrated initial input data of individual references (one reference per cell, several references per column), not extracted. Table 9 (image checked): Ar initial-data column 2 prints ‘7.374 (81)’ at 30.0-35.0 eV, apparently for 7.374(-1); not extracted.

No pseudo-spectrum is given: ‘The pseudo-DOSDs for the hydrogen halides and the rare gases will be presented elsewhere’ (p. 1628; Kumar and Meath, Mol. Phys. 54, 823 (1985), not in the library). Not extracted: the logarithmic sums L_k (no quantity), Table 12’s footnotes (Hartree-Fock S_2, S_1, S_-1 of Cummings 1975 and CI of Saxon 1973, Naon et al. 1975; the Ne CI S_2 ‘2.599’ and HF S_1 ‘1.514(3)’ are misprinted for 2.599(4) and 1.514(2), compare kumar_2010).

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_1985/dosd_Ne#

{
  "id": "dosd_Ne",
  "material": "Ne",
  "file": "Ne/kumar_1985__dosd_Ne.csv",
  "table": "tbl_9594b1549318",
  "quantity": "interval_oscillator_strength",
  "abscissa_unit": "eV",
  "columns": {
    "x_upper": "eV"
  },
  "use": "check"
}

Table 8 ‘Adopted DOSD’: the integrated dipole oscillator strength over each photon-energy interval (eV, the row id; first row the whole discrete spectrum, 16.67-21.48 eV); the index abscissa is the row’s position (the format has no integrated-oscillator-strength quantity, source notes). Absorption edges 48.5 eV (L1) and 866.9 eV (K). Data sources of the adopted cells (reference numbers in the printed cells): Radler and Berkowitz 1979, Samson 1966, Ederer and Tomboulian 1964, Henke et al. (33), Veigele (34) and the Stobbe formula; discrete part from Moore’s levels and refs. 60-65. The column sums to 10.0003 (S_0 = 10 by construction).

kumar_1985/dosd_Ar#

{
  "id": "dosd_Ar",
  "material": "Ar",
  "file": "Ar/kumar_1985__dosd_Ar.csv",
  "table": "tbl_be26a24107d8",
  "quantity": "interval_oscillator_strength",
  "abscissa_unit": "eV",
  "columns": {
    "x_upper": "eV"
  },
  "use": "check"
}

Table 9 ‘Adopted DOSD’: the integrated dipole oscillator strength over each photon-energy interval (eV, the row id; first row the whole discrete spectrum, 11.62-15.60 eV); the index abscissa is the row’s position (the format has no integrated-oscillator-strength quantity, source notes). Absorption edges 245.2 (L3), 247.3 (L2), 320.0 (L1) and 3202.9 eV (K). Data sources of the adopted cells (reference numbers in the printed cells): Huffman et al. 1963, Carlson et al. 1973, West and Marr 1976, Hubbell 1977 and the Stobbe formula; discrete part from refs. 11, 60 and 62. The column sums to 17.9994 (S_0 = 18 by construction).

kumar_1985/dosd_Kr#

{
  "id": "dosd_Kr",
  "material": "Kr",
  "file": "Kr/kumar_1985__dosd_Kr.csv",
  "table": "tbl_d6de19f0cf8e",
  "quantity": "interval_oscillator_strength",
  "abscissa_unit": "eV",
  "columns": {
    "x_upper": "eV"
  },
  "use": "check"
}

Table 10 ‘Adopted DOSD’: the integrated dipole oscillator strength over each photon-energy interval (eV, the row id; first row the whole discrete spectrum, 10.03-13.85 eV); the index abscissa is the row’s position (the format has no integrated-oscillator-strength quantity, source notes). Absorption edges 1675 (L3), 1727 (L2), 1921 (L1) and 14330 eV (K). Data sources of the adopted cells (reference numbers in the printed cells): Carter and Hudson 1973, Rustgi et al. 1964, West and Marr 1976, Veigele (34) and the Stobbe formula; discrete part from refs. 60, 89 and 90. The column sums to 35.9987 (S_0 = 36 by construction).

kumar_1985/dosd_Xe#

{
  "id": "dosd_Xe",
  "material": "Xe",
  "file": "Xe/kumar_1985__dosd_Xe.csv",
  "table": "tbl_b6cd2000760f",
  "quantity": "interval_oscillator_strength",
  "abscissa_unit": "eV",
  "columns": {
    "x_upper": "eV"
  },
  "use": "check"
}

Table 11 ‘Adopted DOSD’: the integrated dipole oscillator strength over each photon-energy interval (eV, the row id; first row the whole discrete spectrum, 8.44-11.99 eV); the index abscissa is the row’s position (the format has no integrated-oscillator-strength quantity, source notes). Absorption edges 4782 (L3), 5104 (L2), 5453 (L1) and 34560 eV (K). Data sources of the adopted cells (reference numbers in the printed cells): Matsunaga et al. 1965, Rustgi et al. 1964, Cairns et al. 1969, Lang and Watson 1975, Lukirskii et al. 1964/1966, Veigele (34) and the Stobbe formula; discrete part from refs. 60 and 89. The column sums to 53.9976 (S_0 = 54 by construction).

kumar_1985/moments_Ne#

{
  "id": "moments_Ne",
  "material": "Ne",
  "file": "Ne/kumar_1985__moments_Ne.csv",
  "table": "tbl_1b74f66df9be",
  "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,
      "0": 0.0
    }
  }
}

Table 12 ‘Adopted’: S_k for k = 2, 1, 0, -1/2, -1, ..., -10 (rows by k, -0.5 for -1/2) from the adopted constrained DOSD, atomic units (E in units of 2R, Eq. [1]). Superseded by kumar_2010 (the same method with improved high-energy behaviour): a check. Estimated errors ‘<~1%’ for -6 <~ k <~ 0, S_1 ‘~2%’, S_2 ‘~3%’ (p. 1628); none stated below k = -6 (dominated by the lowest excitation energies, ‘largely unaffected by the constraints’).

kumar_1985/moments_Ar#

{
  "id": "moments_Ar",
  "material": "Ar",
  "file": "Ar/kumar_1985__moments_Ar.csv",
  "table": "tbl_1b74f66df9be",
  "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,
      "0": 0.0
    }
  }
}

kumar_1985/moments_Kr#

{
  "id": "moments_Kr",
  "material": "Kr",
  "file": "Kr/kumar_1985__moments_Kr.csv",
  "table": "tbl_1b74f66df9be",
  "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,
      "0": 0.0
    }
  }
}

kumar_1985/moments_Xe#

{
  "id": "moments_Xe",
  "material": "Xe",
  "file": "Xe/kumar_1985__moments_Xe.csv",
  "table": "tbl_1b74f66df9be",
  "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,
      "0": 0.0
    }
  }
}

kumar_1985/leonard_barker_Ne#

{
  "id": "leonard_barker_Ne",
  "material": "Ne",
  "file": "Ne/kumar_1985__leonard_barker_Ne.csv",
  "table": "tbl_1b74f66df9be",
  "quantity": "cauchy_moment",
  "unit": "au",
  "abscissa": "order",
  "abscissa_unit": "1",
  "use": "reproduced",
  "reproduced_from": [
    "P. J. Leonard and J. A. Barker, in Theoretical Chemistry, Advances and Perspectives, Vol. 1 (1975), p. 117",
    "P. J. Leonard, M.Sc. Thesis, Melbourne, Australia (1968)"
  ]
}

Table 12 ‘Leonard and Barker’: S_k (k = 2 ... -8, integer k only) of Leonard and Barker’s DOSD (Stobbe formula above the K edge, hence S_2, S_1 8-11 % and 2-4 % low, p. 1627).

kumar_1985/leonard_barker_Ar#

{
  "id": "leonard_barker_Ar",
  "material": "Ar",
  "file": "Ar/kumar_1985__leonard_barker_Ar.csv",
  "table": "tbl_1b74f66df9be",
  "quantity": "cauchy_moment",
  "unit": "au",
  "abscissa": "order",
  "abscissa_unit": "1",
  "use": "reproduced",
  "reproduced_from": [
    "P. J. Leonard and J. A. Barker, in Theoretical Chemistry, Advances and Perspectives, Vol. 1 (1975), p. 117",
    "P. J. Leonard, M.Sc. Thesis, Melbourne, Australia (1968)"
  ]
}

Table 12 ‘Leonard and Barker’: S_k (k = 2 ... -8, integer k only) of Leonard and Barker’s DOSD (Stobbe formula above the K edge, hence S_2, S_1 8-11 % and 2-4 % low, p. 1627).

kumar_1985/leonard_barker_Kr#

{
  "id": "leonard_barker_Kr",
  "material": "Kr",
  "file": "Kr/kumar_1985__leonard_barker_Kr.csv",
  "table": "tbl_1b74f66df9be",
  "quantity": "cauchy_moment",
  "unit": "au",
  "abscissa": "order",
  "abscissa_unit": "1",
  "use": "reproduced",
  "reproduced_from": [
    "P. J. Leonard and J. A. Barker, in Theoretical Chemistry, Advances and Perspectives, Vol. 1 (1975), p. 117",
    "P. J. Leonard, M.Sc. Thesis, Melbourne, Australia (1968)"
  ]
}

Table 12 ‘Leonard and Barker’: S_k (k = 2 ... -8, integer k only) of Leonard and Barker’s DOSD (Stobbe formula above the K edge, hence S_2, S_1 8-11 % and 2-4 % low, p. 1627).

kumar_1985/leonard_barker_Xe#

{
  "id": "leonard_barker_Xe",
  "material": "Xe",
  "file": "Xe/kumar_1985__leonard_barker_Xe.csv",
  "table": "tbl_1b74f66df9be",
  "quantity": "cauchy_moment",
  "unit": "au",
  "abscissa": "order",
  "abscissa_unit": "1",
  "use": "reproduced",
  "reproduced_from": [
    "P. J. Leonard and J. A. Barker, in Theoretical Chemistry, Advances and Perspectives, Vol. 1 (1975), p. 117",
    "P. J. Leonard, M.Sc. Thesis, Melbourne, Australia (1968)"
  ]
}

Table 12 ‘Leonard and Barker’: S_k (k = 2 ... -8, integer k only) of Leonard and Barker’s DOSD (Stobbe formula above the K edge, hence S_2, S_1 8-11 % and 2-4 % low, p. 1627).

kumar_1985/constraint_Ne#

{
  "id": "constraint_Ne",
  "material": "Ne",
  "table": "text",
  "quantity": "molar_refractivity",
  "unit": "cm3/mol",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "reproduced",
  "reproduced_from": [
    "cuthbertson_1932"
  ]
}

2 inline points in the source record.

Table 8 caption and p. 1623: the molar-refractivity constraints, from Cuthbertson and Cuthbertson (1932) corrected for non-ideality with Michels et al.’s (1960) second virial coefficient (by Kumar and Meath).

kumar_1985/constraint_Ar#

{
  "id": "constraint_Ar",
  "material": "Ar",
  "table": "text",
  "quantity": "molar_refractivity",
  "unit": "cm3/mol",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "reproduced",
  "reproduced_from": [
    "R. Coulon, G. Montixi and R. Occelli, Can. J. Phys. 59, 1555 (1981)"
  ]
}

2 inline points in the source record.

Table 9 caption and p. 1623: the molar-refractivity constraints from Coulon et al. (1981), not in the library (so this reproduction may be fitted). The vacuum medium is inferred from the values (the He-Ne 6328.2 A and Ar+ 4764.9 A air lines).

kumar_1985/constraint_Kr#

{
  "id": "constraint_Kr",
  "material": "Kr",
  "table": "text",
  "quantity": "molar_refractivity",
  "unit": "cm3/mol",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "reproduced",
  "reproduced_from": [
    "smith_1976"
  ]
}

2 inline points in the source record.

Table 10 caption and p. 1623: the molar-refractivity constraints from Smith, Huber and Parkinson (1976) at their 263.21 and 177.09 nm (vacuum).

kumar_1985/constraint_Xe#

{
  "id": "constraint_Xe",
  "material": "Xe",
  "table": "text",
  "quantity": "molar_refractivity",
  "unit": "cm3/mol",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "reproduced",
  "reproduced_from": [
    "bideau_mehu_1981"
  ]
}

2 inline points in the source record.

Table 11 caption and p. 1623: the molar-refractivity constraints from Bideau-Mehu et al. (1981), whose table lists 253.7 and 170.2 nm; the paper prints 2537.0 and 1702.0 A.

Formulas#

No formulas are recorded.

Corrections#

[
  {
    "dataset": "leonard_barker_Kr",
    "row": "-4",
    "column": "value",
    "printed": "5.665",
    "corrected": "5.665e1",
    "reason": "The power of ten '(1)' is missing: S_-4 of krypton is about 56 (the adopted value is 5.632(1) = 56.32), and the column rises monotonically from S_-3 = 29.44 to S_-5 = 116.4.",
    "evidence": "Table image tbl_1b74f66df9be.jpg prints '5.665' with no exponent in the Leonard and Barker krypton column, beside '5.632(1)' adopted; every other entry of the S_-3 ... S_-8 rows carries (1) or (2) for krypton. Checked 2026-09-24."
  }
]

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.