rouille_1992

G. Rouille, G. Millot, R. Saint-Loup and H. Berger, “High-resolution stimulated Raman spectroscopy of O2”, J. Mol. Spectrosc. 154, 372 (1992)

Source record · Catalogue · Review register

DOI: 10.1016/0022-2852(92)90215-a

Source kind: measurement

Recorded technique: High-resolution quasi-cw stimulated Raman spectroscopy (Dijon; pp. 374-375): a pulsed pump (a single-mode ring dye laser amplified by a PDA pumped at 532 nm, 7 ns, 25 Hz, about 350 kW) and a 1 MHz single-mode krypton-ion probe, collinear, same polarisation, in a 25-pass cell; frequencies from a Michelson wavemeter referenced to an iodine-stabilised He-Ne (3 MHz) and a Fabry-Perot marker. O2 at room temperature (295 K, Fig. 2) and 30 Torr for the 1-0 band’s ^SS and ^OO triplets, each fitted with a Voigt profile; the Q branches of the fundamental and the first two hot bands in a furnace cell (Ref. 15, Millot et al. 1992), without the multipass cell. Constants from weighted least-squares fits of the Hamiltonian, Eqs. (1)-(10), with microwave data (Refs. 5, 6), and of Eq. (11) (spin ignored) for the Q branches.

Materials in structured entries: O2

Dataset quantities: raman_shift, rotational_constant

Contents: 54 datasets; 2 formulas.

Curation notes

Identity checked against the first page. PAGES: pdf page n is journal p. 371 + n (Table I p. 376, Table II p. 377, Table III p. 378, Table IV p. 379, Tables V and VI p. 381). MATERIAL: 16O2 (the material O2), X 3Sigma_g-; only odd N exist (the 16O nuclear spin is zero, p. 374). Room temperature; the ortho/para question does not arise.

CONVENTIONS (pp. 372-374). H = H_vib + H1 + H2 + H3 (Eqs. 1-4): H1 = B_v N^2 + (2/3) lambda_v (3 S_z^2 - S^2) + mu_v N.S; H2 = -D_v N^4 + (2/3) lambda_v’ N^2 (3 S_z^2 - S^2) + mu_v’ N^2 N.S + mu_v’’’ (N.S)^2; H3 = H_v N^6 + (2/3) lambda_v’’ N^4 (...) + mu_v’’ N^4 N.S, Hund’s case (b). mu_v is the spin-rotation constant (gamma in yu_2012), lambda_v the spin-spin constant (yu_2012 tabulates 4 lambda). D_v is positive. The level energies are Eqs. (5)-(10) (formula eq5_levels). Lines are labelled ^{Delta N}{Delta J}(N, J) with N and J of the lower level: SS(N,J), OO(N,J), QQ(N,J) here. Wavenumbers in vacuum cm-1 (Table II’s caption: ‘Vacuum Wavenumbers’); the Zink-Mizushima MHz converted with c = 299 792 458 m/s (p. 375).

UNCERTAINTIES. Tables I (this work), III and VI: ‘Numbers in Parentheses Are One Standard Deviation in Units of the Last Digit Quoted’ (captions; Table I’s applies to ‘our results’ only). Table V: ‘Numbers in Parentheses Indicate Experimental Precision’. Table II: no per-line error; all Raman lines were weighted with ‘the same absolute precision, 1 x 10^-3 cm-1’ and the fit’s standard deviation is 5 x 10^-4 cm-1 for the Raman data, 7 x 10^-7 cm-1 for the microwave data (p. 378); the v = 0 fit’s is 1 x 10^-6 cm-1 (Table I).

WHAT IS FIXED (not taken). Table I: mu_0’’’ = 0 (‘arbitrarily fixed’). Table III: H_1 = H_0 = 2.8e-12, lambda_1’’ = lambda_0’’ = 1.103e-11, mu_1’’ = mu_0’’ = -4.7e-14 (note a; freed, they gave lambda_1’’ 7.6(55)e-12 and mu_1’’ -8.6(52)e-13 cm-1, p. 379), mu_1’’’ = 0 (note b); Endo and Mizushima’s D_1 = 4.96560e-6 (fixed, note b). Table VI: H_v, lambda_v’’, mu_v’’ and mu_v’’’ of v = 2, 3 are the v = 0 values or 0. The Q-branch fit (Eq. 11, spin ignored) gives nu_10 = 1556.38820(21) and B_1 - B_0 = -0.01581008(31) cm-1 (text, p. 379; the Table I and III constants give B_1 - B_0 = -0.01581194 and nu_10 = 1556.38991), ‘in good agreement ... in spite of the difference between the models’; D_v - D_(v-1) and H_v were fixed to zero there (formula eq11_q_branch).

THE DISAGREEMENT WITH Ref. 5 (p. 375): refitting Zink and Mizushima’s data gives H_0 = 2.8(16)e-12, ‘not in good agreement with Ref. (4)’ (Welch and Mizushima 1972), and a D_0 uncertainty two orders of magnitude smaller than theirs; ‘since we could not explain these discrepancies’ the v = 0 constants of this work were used.

LINEWIDTHS. None tabulated: Fig. 2 (the SS(11) triplet at 295 K, 30 Torr) is fitted with a Voigt profile, widths not given. The O2 collisional widths are in millot_1992 (Ref. 15). Figures (not digitised): Fig. 2 the SS(11) triplet; Fig. 3 the Q branches of the three bands.

TABLE IV (p. 379): the calculated QQ(N,J) triplet components of this work (from Tables I and III; use check) and of Dang-Nhu et al. (Ref. 14, magnetic-dipole predictions from literature constants; reproduced), against the unresolved Q(N) of Table V: ‘differences greater than 0.08 cm-1 appear for N = 29’ for Ref. 14. The observed column repeats Table V (not written twice).

RELATION TO OTHER RECORDS. yu_2012’s global Dunham fit includes this paper’s 1-0 lines and the 2-1, 3-2 Q-branch data (its Sec. IV B). Against yu_2012’s Table III (MHz / 29979.2458, checked 2026-09-27): B_0 43100.44712 MHz = 1.43767616 cm-1 (this work 1.437676476); 4 lambda_0 238005.3746 MHz gives lambda_0 = 1.98475119 (1.984751322); gamma_0 -252.586311 MHz = -0.00842537 (mu_0 -0.00842539); B_1 42626.4203 MHz = 1.42186433 (1.42186454): agreement to 3e-7 cm-1. hajigeorgiou_2013’s Table I B_v (from yu_2012’s Dunham fit) for v = 2, 3: 1.40611975 and 1.39042517, against Table VI’s 1.4061199(12) and 1.390425(20): within 2e-7 cm-1.

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

Datasets

rouille_1992/table2_SS

{
  "id": "table2_SS",
  "material": "O2",
  "file": "O2/rouille_1992__table2_SS.csv",
  "table": "tbl_be0dee4f0c09",
  "quantity": "raman_shift",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "absolute": 0.001,
    "level": "not stated"
  },
  "parameters": {
    "transition": "SS(N,J): v = 0 -> 1, Delta N = Delta J = +2, per row"
  }
}

Table II (p. 377): the ^SS(N, J) lines of the 16O2 1-0 band, N = 1-25 (odd), the three triplet components J = N + 1, N, N - 1 (rows SS(N,J), lower-level N and J), vacuum wavenumbers, 295 K, 30 Torr (pressure shift not removed; 0.04 amagat). Each triplet fitted with Voigt profiles. Obs. - calc. (10^-4 cm-1) in printed. All Raman lines weighted at 1e-3 cm-1; the fit’s standard deviation for them 5e-4 cm-1 (p. 378): recorded as a 1e-3 absolute uncertainty (level not stated).

rouille_1992/table2_OO

{
  "id": "table2_OO",
  "material": "O2",
  "file": "O2/rouille_1992__table2_OO.csv",
  "table": "tbl_be0dee4f0c09",
  "quantity": "raman_shift",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "absolute": 0.001,
    "level": "not stated"
  },
  "parameters": {
    "transition": "OO(N,J): v = 0 -> 1, Delta N = Delta J = -2, per row"
  }
}

Table II (p. 377): the ^OO(N, J) lines of the 1-0 band, N = 3-21 (odd), the three components J = N + 1, N, N - 1 (rows OO(N,J), lower level), vacuum wavenumbers, 295 K, 30 Torr. As table2_SS.

rouille_1992/table4_this_work

{
  "id": "table4_this_work",
  "material": "O2",
  "file": "O2/rouille_1992__table4_this_work.csv",
  "table": "tbl_592310ecda73",
  "quantity": "raman_shift",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "check",
  "parameters": {
    "transition": "QQ(N,J): v = 0 -> 1, Delta N = Delta J = 0, per row"
  }
}

Table IV (p. 379), ‘This work (calc.)’: the QQ(N,J) triplet components of the 1-0 Q branch for N = 3, 23, 29, calculated from the Table I and III constants (formula eq5_levels reproduces them exactly). Calculated: check. The observed unresolved lines are Table V’s.

rouille_1992/table4_dang_nhu

{
  "id": "table4_dang_nhu",
  "material": "O2",
  "file": "O2/rouille_1992__table4_dang_nhu.csv",
  "table": "tbl_592310ecda73",
  "quantity": "raman_shift",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "M. Dang-Nhu, R. Zander, A. Goldman and C. P. Rinsland, J. Mol. Spectrosc. 144, 366 (1990)"
  ],
  "parameters": {
    "transition": "QQ(N,J): v = 0 -> 1, Delta N = Delta J = 0, per row"
  }
}

Table IV (p. 379), ‘(14) (calc.)’: the magnetic-dipole Q-branch transitions ‘calculated by Dang-Nhu et al. (14) from molecular constants found in several references’; 0.08 cm-1 off at N = 29 (p. 379). QQ(29,29) not given.

rouille_1992/table5_Q_10

{
  "id": "table5_Q_10",
  "material": "O2",
  "file": "O2/rouille_1992__table5_Q_10.csv",
  "table": "tbl_9c9d20888448",
  "quantity": "raman_shift",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "not stated"
  },
  "parameters": {
    "transition": "Q(N): v = 0 -> 1, Delta N = 0, unresolved triplet, per row"
  }
}

Table V (p. 381), ‘Fundamental band’: the unresolved Q(N) lines of the 1-0 band, N = 1-23, 29, 39-55 (the column header prints J; Table IV labels the same lines Q(N); spin structure unresolved), with the ‘experimental precision’ in parentheses (the sigma column). Room temperature for low N, the furnace (Ref. 15) for high N (temperature not stated).

rouille_1992/table5_Q_21

{
  "id": "table5_Q_21",
  "material": "O2",
  "file": "O2/rouille_1992__table5_Q_21.csv",
  "table": "tbl_9c9d20888448",
  "quantity": "raman_shift",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "not stated"
  },
  "parameters": {
    "transition": "Q(N): v = 1 -> 2, Delta N = 0, unresolved triplet, per row"
  }
}

Table V (p. 381), ‘First hot-band’: Q(N) of the 2-1 band, N = 1-39 (odd), recorded in the furnace (first observation, p. 372), ‘experimental precision’ in parentheses.

rouille_1992/table5_Q_32

{
  "id": "table5_Q_32",
  "material": "O2",
  "file": "O2/rouille_1992__table5_Q_32.csv",
  "table": "tbl_9c9d20888448",
  "quantity": "raman_shift",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "not stated"
  },
  "parameters": {
    "transition": "Q(N): v = 2 -> 3, Delta N = 0, unresolved triplet, per row"
  }
}

Table V (p. 381), ‘Second hot-band’: Q(N) of the 3-2 band, N = 1-11 (odd), ‘experimental precision’ in parentheses.

rouille_1992/table1_this_work_B

{
  "id": "table1_this_work_B",
  "material": "O2",
  "file": "O2/rouille_1992__table1_this_work_B.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "B, the rotational constant of Eq. (2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), this work, 16O2 X 3Sigma_g-, v = 0 (the row 0): fitted by this paper to Zink and Mizushima’s microwave data (Ref. 5), mu’’’ fixed at 0; the lower-state constants held fixed in the v = 1 fit (p. 375). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table1_zink_B

{
  "id": "table1_zink_B",
  "material": "O2",
  "file": "O2/rouille_1992__table1_zink_B.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "L. R. Zink and M. Mizushima, J. Mol. Spectrosc. 125, 154 (1987)"
  ],
  "uncertainty": {
    "column": true,
    "level": "not stated"
  },
  "parameters": {
    "constant": "B, the rotational constant of Eq. (2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), column ‘(5)’ (Ref. 5), 16O2 X 3Sigma_g-, v = 0, as this paper prints it for comparison.

rouille_1992/table1_this_work_D

{
  "id": "table1_this_work_D",
  "material": "O2",
  "file": "O2/rouille_1992__table1_this_work_D.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-06,
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "D, the centrifugal distortion constant, -D_v N^4 of Eq. (3) (positive) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), this work, 16O2 X 3Sigma_g-, v = 0 (the row 0): fitted by this paper to Zink and Mizushima’s microwave data (Ref. 5), mu’’’ fixed at 0; the lower-state constants held fixed in the v = 1 fit (p. 375). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table1_zink_D

{
  "id": "table1_zink_D",
  "material": "O2",
  "file": "O2/rouille_1992__table1_zink_D.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-06,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "L. R. Zink and M. Mizushima, J. Mol. Spectrosc. 125, 154 (1987)"
  ],
  "uncertainty": {
    "column": true,
    "level": "not stated"
  },
  "parameters": {
    "constant": "D, the centrifugal distortion constant, -D_v N^4 of Eq. (3) (positive) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), column ‘(5)’ (Ref. 5), 16O2 X 3Sigma_g-, v = 0, as this paper prints it for comparison.

rouille_1992/table1_this_work_H

{
  "id": "table1_this_work_H",
  "material": "O2",
  "file": "O2/rouille_1992__table1_this_work_H.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-12,
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "H, the N^6 coefficient of Eq. (4) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), this work, 16O2 X 3Sigma_g-, v = 0 (the row 0): fitted by this paper to Zink and Mizushima’s microwave data (Ref. 5), mu’’’ fixed at 0; the lower-state constants held fixed in the v = 1 fit (p. 375). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table1_this_work_lambda

{
  "id": "table1_this_work_lambda",
  "material": "O2",
  "file": "O2/rouille_1992__table1_this_work_lambda.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "lambda, the spin-spin constant of Eq. (2), (2/3) lambda_v (3 S_z^2 - S^2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), this work, 16O2 X 3Sigma_g-, v = 0 (the row 0): fitted by this paper to Zink and Mizushima’s microwave data (Ref. 5), mu’’’ fixed at 0; the lower-state constants held fixed in the v = 1 fit (p. 375). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table1_zink_lambda

{
  "id": "table1_zink_lambda",
  "material": "O2",
  "file": "O2/rouille_1992__table1_zink_lambda.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "L. R. Zink and M. Mizushima, J. Mol. Spectrosc. 125, 154 (1987)"
  ],
  "uncertainty": {
    "column": true,
    "level": "not stated"
  },
  "parameters": {
    "constant": "lambda, the spin-spin constant of Eq. (2), (2/3) lambda_v (3 S_z^2 - S^2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), column ‘(5)’ (Ref. 5), 16O2 X 3Sigma_g-, v = 0, as this paper prints it for comparison.

rouille_1992/table1_this_work_lambda_D

{
  "id": "table1_this_work_lambda_D",
  "material": "O2",
  "file": "O2/rouille_1992__table1_this_work_lambda_D.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-06,
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "lambda', the N^2 coefficient of the spin-spin term, Eq. (3) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), this work, 16O2 X 3Sigma_g-, v = 0 (the row 0): fitted by this paper to Zink and Mizushima’s microwave data (Ref. 5), mu’’’ fixed at 0; the lower-state constants held fixed in the v = 1 fit (p. 375). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table1_zink_lambda_D

{
  "id": "table1_zink_lambda_D",
  "material": "O2",
  "file": "O2/rouille_1992__table1_zink_lambda_D.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-06,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "L. R. Zink and M. Mizushima, J. Mol. Spectrosc. 125, 154 (1987)"
  ],
  "uncertainty": {
    "column": true,
    "level": "not stated"
  },
  "parameters": {
    "constant": "lambda', the N^2 coefficient of the spin-spin term, Eq. (3) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), column ‘(5)’ (Ref. 5), 16O2 X 3Sigma_g-, v = 0, as this paper prints it for comparison.

rouille_1992/table1_this_work_lambda_H

{
  "id": "table1_this_work_lambda_H",
  "material": "O2",
  "file": "O2/rouille_1992__table1_this_work_lambda_H.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-11,
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "lambda'', the N^4 coefficient of the spin-spin term, Eq. (4) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), this work, 16O2 X 3Sigma_g-, v = 0 (the row 0): fitted by this paper to Zink and Mizushima’s microwave data (Ref. 5), mu’’’ fixed at 0; the lower-state constants held fixed in the v = 1 fit (p. 375). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table1_zink_lambda_H

{
  "id": "table1_zink_lambda_H",
  "material": "O2",
  "file": "O2/rouille_1992__table1_zink_lambda_H.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-11,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "L. R. Zink and M. Mizushima, J. Mol. Spectrosc. 125, 154 (1987)"
  ],
  "uncertainty": {
    "column": true,
    "level": "not stated"
  },
  "parameters": {
    "constant": "lambda'', the N^4 coefficient of the spin-spin term, Eq. (4) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), column ‘(5)’ (Ref. 5), 16O2 X 3Sigma_g-, v = 0, as this paper prints it for comparison.

rouille_1992/table1_this_work_mu

{
  "id": "table1_this_work_mu",
  "material": "O2",
  "file": "O2/rouille_1992__table1_this_work_mu.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 0.001,
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "mu, the spin-rotation constant of Eq. (2), mu_v N.S (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), this work, 16O2 X 3Sigma_g-, v = 0 (the row 0): fitted by this paper to Zink and Mizushima’s microwave data (Ref. 5), mu’’’ fixed at 0; the lower-state constants held fixed in the v = 1 fit (p. 375). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table1_zink_mu

{
  "id": "table1_zink_mu",
  "material": "O2",
  "file": "O2/rouille_1992__table1_zink_mu.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 0.001,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "L. R. Zink and M. Mizushima, J. Mol. Spectrosc. 125, 154 (1987)"
  ],
  "uncertainty": {
    "column": true,
    "level": "not stated"
  },
  "parameters": {
    "constant": "mu, the spin-rotation constant of Eq. (2), mu_v N.S (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), column ‘(5)’ (Ref. 5), 16O2 X 3Sigma_g-, v = 0, as this paper prints it for comparison.

rouille_1992/table1_this_work_mu_D

{
  "id": "table1_this_work_mu_D",
  "material": "O2",
  "file": "O2/rouille_1992__table1_this_work_mu_D.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-09,
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "mu', the N^2 coefficient of the spin-rotation term, Eq. (3) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), this work, 16O2 X 3Sigma_g-, v = 0 (the row 0): fitted by this paper to Zink and Mizushima’s microwave data (Ref. 5), mu’’’ fixed at 0; the lower-state constants held fixed in the v = 1 fit (p. 375). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table1_zink_mu_D

{
  "id": "table1_zink_mu_D",
  "material": "O2",
  "file": "O2/rouille_1992__table1_zink_mu_D.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-09,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "L. R. Zink and M. Mizushima, J. Mol. Spectrosc. 125, 154 (1987)"
  ],
  "uncertainty": {
    "column": true,
    "level": "not stated"
  },
  "parameters": {
    "constant": "mu', the N^2 coefficient of the spin-rotation term, Eq. (3) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), column ‘(5)’ (Ref. 5), 16O2 X 3Sigma_g-, v = 0, as this paper prints it for comparison.

rouille_1992/table1_this_work_mu_H

{
  "id": "table1_this_work_mu_H",
  "material": "O2",
  "file": "O2/rouille_1992__table1_this_work_mu_H.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-14,
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "mu'', the N^4 coefficient of the spin-rotation term, Eq. (4) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), this work, 16O2 X 3Sigma_g-, v = 0 (the row 0): fitted by this paper to Zink and Mizushima’s microwave data (Ref. 5), mu’’’ fixed at 0; the lower-state constants held fixed in the v = 1 fit (p. 375). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table1_zink_mu_H

{
  "id": "table1_zink_mu_H",
  "material": "O2",
  "file": "O2/rouille_1992__table1_zink_mu_H.csv",
  "table": "tbl_02cb213c6e14",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-14,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "L. R. Zink and M. Mizushima, J. Mol. Spectrosc. 125, 154 (1987)"
  ],
  "uncertainty": {
    "column": true,
    "level": "not stated"
  },
  "parameters": {
    "constant": "mu'', the N^4 coefficient of the spin-rotation term, Eq. (4) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table I (p. 376), column ‘(5)’ (Ref. 5), 16O2 X 3Sigma_g-, v = 0, as this paper prints it for comparison.

rouille_1992/table3_this_work_B

{
  "id": "table3_this_work_B",
  "material": "O2",
  "file": "O2/rouille_1992__table3_this_work_B.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "B, the rotational constant of Eq. (2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), this work, 16O2 X 3Sigma_g-, v = 1 (the row 1): the v = 1 fit to the 69 Raman lines of Table II and 19 microwave lines of Ref. 6 (p. 375); H_1, lambda_1’’ and mu_1’’ fixed to v = 0 (note a), mu_1’’’ to 0 (note b). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table3_endo_B

{
  "id": "table3_endo_B",
  "material": "O2",
  "file": "O2/rouille_1992__table3_endo_B.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "Y. Endo and M. Mizushima, Jpn. J. Appl. Phys. 21, L379 (1982)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "B, the rotational constant of Eq. (2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(6)’ (Ref. 6), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_loete_B

{
  "id": "table3_loete_B",
  "material": "O2",
  "file": "O2/rouille_1992__table3_loete_B.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "M. Loete and H. Berger, J. Mol. Spectrosc. 68, 317 (1977)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "B, the rotational constant of Eq. (2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(7)’ (Ref. 7), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_albritton_B

{
  "id": "table3_albritton_B",
  "material": "O2",
  "file": "O2/rouille_1992__table3_albritton_B.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "D. L. Albritton, W. J. Harrop, A. L. Schmeltekopf and R. N. Zare, J. Mol. Spectrosc. 46, 103 (1973)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "B, the rotational constant of Eq. (2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(16)’ (Ref. 16), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_this_work_D

{
  "id": "table3_this_work_D",
  "material": "O2",
  "file": "O2/rouille_1992__table3_this_work_D.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-06,
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "D, the centrifugal distortion constant, -D_v N^4 of Eq. (3) (positive) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), this work, 16O2 X 3Sigma_g-, v = 1 (the row 1): the v = 1 fit to the 69 Raman lines of Table II and 19 microwave lines of Ref. 6 (p. 375); H_1, lambda_1’’ and mu_1’’ fixed to v = 0 (note a), mu_1’’’ to 0 (note b). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table3_loete_D

{
  "id": "table3_loete_D",
  "material": "O2",
  "file": "O2/rouille_1992__table3_loete_D.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-06,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "M. Loete and H. Berger, J. Mol. Spectrosc. 68, 317 (1977)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "D, the centrifugal distortion constant, -D_v N^4 of Eq. (3) (positive) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(7)’ (Ref. 7), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_albritton_D

{
  "id": "table3_albritton_D",
  "material": "O2",
  "file": "O2/rouille_1992__table3_albritton_D.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-06,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "D. L. Albritton, W. J. Harrop, A. L. Schmeltekopf and R. N. Zare, J. Mol. Spectrosc. 46, 103 (1973)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "D, the centrifugal distortion constant, -D_v N^4 of Eq. (3) (positive) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(16)’ (Ref. 16), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_this_work_lambda

{
  "id": "table3_this_work_lambda",
  "material": "O2",
  "file": "O2/rouille_1992__table3_this_work_lambda.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "lambda, the spin-spin constant of Eq. (2), (2/3) lambda_v (3 S_z^2 - S^2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), this work, 16O2 X 3Sigma_g-, v = 1 (the row 1): the v = 1 fit to the 69 Raman lines of Table II and 19 microwave lines of Ref. 6 (p. 375); H_1, lambda_1’’ and mu_1’’ fixed to v = 0 (note a), mu_1’’’ to 0 (note b). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table3_endo_lambda

{
  "id": "table3_endo_lambda",
  "material": "O2",
  "file": "O2/rouille_1992__table3_endo_lambda.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "Y. Endo and M. Mizushima, Jpn. J. Appl. Phys. 21, L379 (1982)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "lambda, the spin-spin constant of Eq. (2), (2/3) lambda_v (3 S_z^2 - S^2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(6)’ (Ref. 6), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_loete_lambda

{
  "id": "table3_loete_lambda",
  "material": "O2",
  "file": "O2/rouille_1992__table3_loete_lambda.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "M. Loete and H. Berger, J. Mol. Spectrosc. 68, 317 (1977)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "lambda, the spin-spin constant of Eq. (2), (2/3) lambda_v (3 S_z^2 - S^2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(7)’ (Ref. 7), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_albritton_lambda

{
  "id": "table3_albritton_lambda",
  "material": "O2",
  "file": "O2/rouille_1992__table3_albritton_lambda.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "D. L. Albritton, W. J. Harrop, A. L. Schmeltekopf and R. N. Zare, J. Mol. Spectrosc. 46, 103 (1973)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "lambda, the spin-spin constant of Eq. (2), (2/3) lambda_v (3 S_z^2 - S^2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(16)’ (Ref. 16), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_this_work_lambda_D

{
  "id": "table3_this_work_lambda_D",
  "material": "O2",
  "file": "O2/rouille_1992__table3_this_work_lambda_D.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-06,
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "lambda', the N^2 coefficient of the spin-spin term, Eq. (3) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), this work, 16O2 X 3Sigma_g-, v = 1 (the row 1): the v = 1 fit to the 69 Raman lines of Table II and 19 microwave lines of Ref. 6 (p. 375); H_1, lambda_1’’ and mu_1’’ fixed to v = 0 (note a), mu_1’’’ to 0 (note b). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table3_endo_lambda_D

{
  "id": "table3_endo_lambda_D",
  "material": "O2",
  "file": "O2/rouille_1992__table3_endo_lambda_D.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-06,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "Y. Endo and M. Mizushima, Jpn. J. Appl. Phys. 21, L379 (1982)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "lambda', the N^2 coefficient of the spin-spin term, Eq. (3) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(6)’ (Ref. 6), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_endo_lambda_H

{
  "id": "table3_endo_lambda_H",
  "material": "O2",
  "file": "O2/rouille_1992__table3_endo_lambda_H.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-12,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "Y. Endo and M. Mizushima, Jpn. J. Appl. Phys. 21, L379 (1982)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "lambda'', the N^4 coefficient of the spin-spin term, Eq. (4) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(6)’ (Ref. 6), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_this_work_mu

{
  "id": "table3_this_work_mu",
  "material": "O2",
  "file": "O2/rouille_1992__table3_this_work_mu.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 0.001,
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "mu, the spin-rotation constant of Eq. (2), mu_v N.S (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), this work, 16O2 X 3Sigma_g-, v = 1 (the row 1): the v = 1 fit to the 69 Raman lines of Table II and 19 microwave lines of Ref. 6 (p. 375); H_1, lambda_1’’ and mu_1’’ fixed to v = 0 (note a), mu_1’’’ to 0 (note b). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table3_endo_mu

{
  "id": "table3_endo_mu",
  "material": "O2",
  "file": "O2/rouille_1992__table3_endo_mu.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 0.001,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "Y. Endo and M. Mizushima, Jpn. J. Appl. Phys. 21, L379 (1982)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "mu, the spin-rotation constant of Eq. (2), mu_v N.S (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(6)’ (Ref. 6), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_loete_mu

{
  "id": "table3_loete_mu",
  "material": "O2",
  "file": "O2/rouille_1992__table3_loete_mu.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 0.001,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "M. Loete and H. Berger, J. Mol. Spectrosc. 68, 317 (1977)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "mu, the spin-rotation constant of Eq. (2), mu_v N.S (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(7)’ (Ref. 7), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_albritton_mu

{
  "id": "table3_albritton_mu",
  "material": "O2",
  "file": "O2/rouille_1992__table3_albritton_mu.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 0.001,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "D. L. Albritton, W. J. Harrop, A. L. Schmeltekopf and R. N. Zare, J. Mol. Spectrosc. 46, 103 (1973)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "mu, the spin-rotation constant of Eq. (2), mu_v N.S (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(16)’ (Ref. 16), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_this_work_mu_D

{
  "id": "table3_this_work_mu_D",
  "material": "O2",
  "file": "O2/rouille_1992__table3_this_work_mu_D.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-09,
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "mu', the N^2 coefficient of the spin-rotation term, Eq. (3) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), this work, 16O2 X 3Sigma_g-, v = 1 (the row 1): the v = 1 fit to the 69 Raman lines of Table II and 19 microwave lines of Ref. 6 (p. 375); H_1, lambda_1’’ and mu_1’’ fixed to v = 0 (note a), mu_1’’’ to 0 (note b). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table3_endo_mu_D

{
  "id": "table3_endo_mu_D",
  "material": "O2",
  "file": "O2/rouille_1992__table3_endo_mu_D.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-09,
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "Y. Endo and M. Mizushima, Jpn. J. Appl. Phys. 21, L379 (1982)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "mu', the N^2 coefficient of the spin-rotation term, Eq. (3) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table III (p. 378), column ‘(6)’ (Ref. 6), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_this_work_nu

{
  "id": "table3_this_work_nu",
  "material": "O2",
  "file": "O2/rouille_1992__table3_this_work_nu.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "raman_shift",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "transition": "band origin of the v - (v - 1) band, per row (nu_v - nu_(v-1) of Eq. 5, the spin-free vibrational term difference)"
  }
}

Table III (p. 378), this work, 16O2 X 3Sigma_g-, v = 1 (the row 1-0): the 1-0 band origin nu_10 = nu_1 - nu_0 of Eq. (5), fitted to the Raman ^SS and ^OO lines of Table II with the microwave lines of Ref. 6 (the Raman lines weighted at 1e-3 cm-1). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table3_loete_nu

{
  "id": "table3_loete_nu",
  "material": "O2",
  "file": "O2/rouille_1992__table3_loete_nu.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "raman_shift",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "M. Loete and H. Berger, J. Mol. Spectrosc. 68, 317 (1977)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "transition": "band origin of the v - (v - 1) band, per row (nu_v - nu_(v-1) of Eq. 5, the spin-free vibrational term difference)"
  }
}

Table III (p. 378), column ‘(7)’ (Ref. 7), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table3_albritton_nu

{
  "id": "table3_albritton_nu",
  "material": "O2",
  "file": "O2/rouille_1992__table3_albritton_nu.csv",
  "table": "tbl_b87d755b4ebf",
  "quantity": "raman_shift",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "reproduced",
  "reproduced_from": [
    "D. L. Albritton, W. J. Harrop, A. L. Schmeltekopf and R. N. Zare, J. Mol. Spectrosc. 46, 103 (1973)"
  ],
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "transition": "band origin of the v - (v - 1) band, per row (nu_v - nu_(v-1) of Eq. 5, the spin-free vibrational term difference)"
  }
}

Table III (p. 378), column ‘(16)’ (Ref. 16), 16O2 X 3Sigma_g-, v = 1, as this paper prints it for comparison.

rouille_1992/table6_this_work_B

{
  "id": "table6_this_work_B",
  "material": "O2",
  "file": "O2/rouille_1992__table6_this_work_B.csv",
  "table": "tbl_796b518eb4e9",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "B, the rotational constant of Eq. (2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table VI (p. 381), this work, 16O2 X 3Sigma_g-, v = 2 and 3 (the rows 2, 3): note a: B_2, B_3 from the fitted differences B_2 - B_1, B_3 - B_2 (Eq. 11) and this paper’s B_1 (p. 379). Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table6_this_work_D

{
  "id": "table6_this_work_D",
  "material": "O2",
  "file": "O2/rouille_1992__table6_this_work_D.csv",
  "table": "tbl_796b518eb4e9",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-06,
  "abscissa": "label",
  "use": "check",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "D, the centrifugal distortion constant, -D_v N^4 of Eq. (3) (positive) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table VI (p. 381), this work, 16O2 X 3Sigma_g-, v = 2 and 3 (the rows 2, 3): EXTRAPOLATED linearly in v from the v = 0 and 1 values (‘assuming that they linearly depend on v’, p. 379; reproduced: 2 x v1 - v0 and 3 x v1 - 2 x v0 give the printed values), not fitted: check. Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table6_this_work_lambda

{
  "id": "table6_this_work_lambda",
  "material": "O2",
  "file": "O2/rouille_1992__table6_this_work_lambda.csv",
  "table": "tbl_796b518eb4e9",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "check",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "lambda, the spin-spin constant of Eq. (2), (2/3) lambda_v (3 S_z^2 - S^2) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table VI (p. 381), this work, 16O2 X 3Sigma_g-, v = 2 and 3 (the rows 2, 3): EXTRAPOLATED linearly in v from the v = 0 and 1 values (‘assuming that they linearly depend on v’, p. 379; reproduced: 2 x v1 - v0 and 3 x v1 - 2 x v0 give the printed values), not fitted: check. Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table6_this_work_lambda_D

{
  "id": "table6_this_work_lambda_D",
  "material": "O2",
  "file": "O2/rouille_1992__table6_this_work_lambda_D.csv",
  "table": "tbl_796b518eb4e9",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-06,
  "abscissa": "label",
  "use": "check",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "lambda', the N^2 coefficient of the spin-spin term, Eq. (3) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table VI (p. 381), this work, 16O2 X 3Sigma_g-, v = 2 and 3 (the rows 2, 3): EXTRAPOLATED linearly in v from the v = 0 and 1 values (‘assuming that they linearly depend on v’, p. 379; reproduced: 2 x v1 - v0 and 3 x v1 - 2 x v0 give the printed values), not fitted: check. Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table6_this_work_mu

{
  "id": "table6_this_work_mu",
  "material": "O2",
  "file": "O2/rouille_1992__table6_this_work_mu.csv",
  "table": "tbl_796b518eb4e9",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 0.001,
  "abscissa": "label",
  "use": "check",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "mu, the spin-rotation constant of Eq. (2), mu_v N.S (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table VI (p. 381), this work, 16O2 X 3Sigma_g-, v = 2 and 3 (the rows 2, 3): EXTRAPOLATED linearly in v from the v = 0 and 1 values (‘assuming that they linearly depend on v’, p. 379; reproduced: 2 x v1 - v0 and 3 x v1 - 2 x v0 give the printed values), not fitted: check. Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table6_this_work_mu_D

{
  "id": "table6_this_work_mu_D",
  "material": "O2",
  "file": "O2/rouille_1992__table6_this_work_mu_D.csv",
  "table": "tbl_796b518eb4e9",
  "quantity": "rotational_constant",
  "unit": "cm-1",
  "scale": 1e-09,
  "abscissa": "label",
  "use": "check",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "constant": "mu', the N^2 coefficient of the spin-rotation term, Eq. (3) (per row: v)",
    "vibrational_state_v": "per row",
    "electronic_state": "X 3Sigma_g-"
  }
}

Table VI (p. 381), this work, 16O2 X 3Sigma_g-, v = 2 and 3 (the rows 2, 3): EXTRAPOLATED linearly in v from the v = 0 and 1 values (‘assuming that they linearly depend on v’, p. 379; reproduced: 2 x v1 - v0 and 3 x v1 - 2 x v0 give the printed values), not fitted: check. Parentheses: ‘one standard deviation in units of the last digit’ (caption).

rouille_1992/table6_this_work_nu

{
  "id": "table6_this_work_nu",
  "material": "O2",
  "file": "O2/rouille_1992__table6_this_work_nu.csv",
  "table": "tbl_796b518eb4e9",
  "quantity": "raman_shift",
  "unit": "cm-1",
  "abscissa": "label",
  "use": "primary",
  "uncertainty": {
    "column": true,
    "level": "1 sigma"
  },
  "parameters": {
    "transition": "band origin of the v - (v - 1) band, per row (nu_v - nu_(v-1) of Eq. 5, the spin-free vibrational term difference)"
  }
}

Table VI (p. 381), this work, 16O2 X 3Sigma_g-, v = 2 and 3 (the rows 2-1, 3-2): the hot-band origins nu_21 and nu_32 (rows 2-1, 3-2), note a: fitted with Eq. (11) (spin ignored) to the Q branches of Table V. Parentheses: ‘one standard deviation in units of the last digit’ (caption).

Formulas

rouille_1992/eq5_levels

{
  "id": "eq5_levels",
  "material": "O2",
  "equation": "Eqs. (5)-(10), pp. 373-374; Tables I and III, pp. 376, 378",
  "printed": "E(v, J, N = J) = nu_v + B_v J(J+1) - D_v J^2(J+1)^2 + H_v J^3(J+1)^3 + (2/3) lambda_v + (2/3) lambda_v' J(J+1) + (2/3) lambda_v'' J^2(J+1)^2 - mu_v - mu_v' J(J+1) - mu_v'' J^2(J+1)^2 + mu_v'''; E(v, J, N = J +- 1) = nu_v + B_v (J^2+J+1) - D_v (J^4+2J^3+7J^2+6J+2) + H_v (J^6+3J^5+18J^4+31J^3+33J^2+18J+4) - (1/3) lambda_v - (1/3) lambda_v' (J^2+J+4) - (1/3) lambda_v'' (J^4+2J^3+13J^2+12J+8) - (3/2) mu_v - (1/2) mu_v' (7J^2+7J+4) - (1/2) mu_v'' (11J^4+22J^3+39J^2+28J+8) + (1/2) mu_v''' (2J^2+2J+5) +- F(v, J); F^2 = A^2 + J(J+1) D^2; A = (2J+1)[B_v - 2D_v(J^2+J+1) + H_v(3J^4+6J^3+13J^2+10J+4) - mu_v/2 - (mu_v'/2)(J^2+J+4) - (mu_v''/2)(J^4+2J^3+13J^2+12J+8) + (3/2) mu_v'''] - [lambda_v + (lambda_v'/3)(7J^2+7J+4) + (lambda_v''/3)(11J^4+22J^3+39J^2+28J+8)]/(2J+1); D = 2[lambda_v + lambda_v'(J^2+J+1) + lambda_v''(J^4+2J^3+7J^2+6J+2)]/(2J+1); E(v, J = 0, N = 1) = nu_v + 2B_v - 4D_v + 8H_v - (4/3) lambda_v - (8/3) lambda_v' - (16/3) lambda_v'' - 2 mu_v - 4 mu_v' - 8 mu_v'' + 4 mu_v'''",
  "variable": "v, N (odd), J = N, N +- 1 of 16O2 X 3Sigma_g-; the + sign of F for N = J + 1, the - sign for N = J - 1 (the sign that reproduces Table II); energies in cm-1 with nu_0 = 0; the coefficients are Tables I (v = 0) and III (v = 1), this work, with the fixed values",
  "state": "16O2 X 3Sigma_g-, the free molecule",
  "density": "unknown",
  "range": "v = 0, 1; N up to 27 (the Raman data) and the microwave data",
  "coefficients": {
    "nu_1": "1556.38991",
    "B_0": "1.437676476",
    "D_0": "4.84256e-6",
    "H_0": "2.8e-12",
    "lambda_0": "1.984751322",
    "lambda1_0": "1.94521e-6",
    "lambda2_0": "1.103e-11",
    "mu_0": "-8.425390e-3",
    "mu1_0": "-8.106e-9",
    "mu2_0": "-4.7e-14",
    "mu3_0": "0",
    "B_1": "1.42186454",
    "D_1": "4.8418e-6",
    "H_1": "2.8e-12",
    "lambda_1": "1.989578940",
    "lambda1_1": "2.10924e-6",
    "lambda2_1": "1.103e-11",
    "mu_1": "-8.445771e-3",
    "mu1_1": "-8.264e-9",
    "mu2_1": "-4.7e-14",
    "mu3_1": "0"
  },
  "check": "Scratch (2026-09-27): Table II's Obs. - calc. reproduced to within 1.0e-4 cm-1 (the printed O - C are rounded to 1e-4 and the constants to their printed digits): SS(1,2), SS(1,1), SS(1,0), SS(3,4), SS(3,3), SS(3,2) give -6.2, -10.1, -4.6, -3.9, -4.3, -2.3 against -7, -10, -5, -4, -5, -3 (x 1e-4); SS(11,12)-SS(11,10) +2.2, +2.1, +0.2 against 3, 3, 1; SS(25,26) +5.4 against 6; OO(3,4), OO(3,3), OO(3,2) +4.2, +8.7, +1.8 against 5, 9, 2; OO(21,22), OO(21,20) +3.2, -1.2 against 4, -2. Table IV's 'This work (calc.)' QQ lines reproduced exactly to the printed 1e-4 (1556.2021, 1556.2034, 1556.1966, 1547.6612, 1547.6653, 1547.6595, 1542.6374)."
}

lambda1, lambda2 are lambda’, lambda’’; mu1, mu2, mu3 are mu’, mu’’, mu’’’ (suffix _v: the level). The fixed values (H_1, lambda_1’’, mu_1’’ = the v = 0 values; mu’’’ = 0) as in the tables. The per-constant datasets table1_this_work_* and table3_this_work_* hold the same fitted numbers with their standard deviations.

rouille_1992/eq11_q_branch

{
  "id": "eq11_q_branch",
  "material": "O2",
  "equation": "Eq. (11), p. 379; Table VI, p. 381",
  "printed": "E(v, J = N) = nu_v + B_v J(J+1) - D_v J^2(J+1)^2 + H_v J^3(J+1)^3 (the spin ignored); fitted: nu_10 = 1556.38820(21) cm-1, (B_1 - B_0) = -0.01581008(31) cm-1, nu_21, nu_32, (B_2 - B_1), (B_3 - B_2); D_v - D_(v-1) and H_v fixed to zero",
  "variable": "N (odd, written J in Eq. 11 and Table V); Q(N) = nu_(v,v-1) + (B_v - B_(v-1)) N(N+1) for the v - (v-1) band; wavenumbers in cm-1",
  "state": "16O2 X 3Sigma_g-",
  "density": "unknown",
  "range": "the Q branches of Table V: N = 1-55 (1-0), 1-39 (2-1), 1-11 (3-2)",
  "coefficients": {
    "nu_10": "1556.38820",
    "nu_10_sigma": "0.00021",
    "dB_10": "-0.01581008",
    "dB_10_sigma": "0.00000031",
    "nu_21": "1532.86724",
    "nu_21_sigma": "0.00026",
    "nu_32": "1509.5275",
    "nu_32_sigma": "0.0012",
    "B_1": "1.42186454",
    "B_2": "1.4061199",
    "B_3": "1.390425"
  },
  "check": "Scratch (2026-09-27): Q(N) = nu + (B_v - B_(v-1)) N(N+1) reproduces Table V to within 0.003 cm-1: 1-0 with the text's nu_10 and dB_10, O - C = -0.0030, +0.0010, +0.0004, -0.0001, -0.0009, +0.0018 for N = 1, 3, 11, 23, 39, 55; 2-1 with dB = B_2 - B_1 = -0.01574464, -0.0017, +0.0009, +0.0002, +0.0001 for N = 1, 11, 25, 39; 3-2 with B_3 - B_2, +0.0031, +0.0009 for N = 1, 11. The low-N residuals are the unresolved spin structure the model ignores."
}

The B_2 - B_1 and B_3 - B_2 differences are not printed; Table VI gives B_2 and B_3 built from them and this paper’s B_1 (note a), so dB_21 = B_2 - B_1 and dB_32 = B_3 - B_2 follow from the coefficients above.

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.