rychlewski_1983#

J. Rychlewski, J. Chem. Phys. 78, 7252 (1983)

Source record · Catalogue · Review register

Source kind: theory

Recorded technique: Variation-perturbation calculation of the clamped-nucleus dynamic dipole polarizability alpha(omega; R) (and anisotropy gamma) of H2 with explicitly correlated generalised James-Coolidge functions (80-term ground state, 65-term first-order functions), for R = 0.6-10 a0, averaged over vibrational wave functions (Eq. 13) and thermally over rotational levels at 293 K with nuclear-spin weights (Eq. 18); the same alpha(omega; R) serves H2, HD and D2.

Materials in structured entries: D2, H2

Dataset quantities: polarizability

Contents: 9 datasets; 0 formulas.

Curation notes#

Values in atomic units (a0^3), at 16 vacuum wavelengths (the wavelengths are those of the frequencies used: omega = 0.07200 au is printed as 6328.0 A, p. 7254), the static limit printed as infinity. The isotropic alpha is the refractive-index quantity; the anisotropies gamma (Tables III-V, VI) and the non-diagonal matrix elements alpha_vJ,v’J’ (Table VII) are not extracted (no vocabulary quantity for an anisotropy; Table VII’s elements are Raman/transition quantities). HD is not a curated species.

Accuracy: none stated. The variation-perturbation values ‘are lower bound to the true values’ if the ground-state function is accurate enough (p. 7254). For H2 they agree with Bishop & Cheung (1980) within 0.03 % and with the semi-empirical ‘experimental’ values of Victor & Dalgarno (1969) mostly within 0.1 % (p. 7255); static clamped-nucleus alpha_par(1.4) = 6.38732 and alpha_perp(1.4) = 4.57856 against Bishop & Cheung’s 6.3866 and 4.5786. Shelton & Mizrahi (1986) find that these results overestimate the D2/H2 dispersion difference at high frequency.

The thermal average of Table II’s per-J values with the D2 spin weights (6 for even J, 3 for odd) and an approximate rotational constant of 29.9 cm^-1 (not from this paper) gives 5.3637 (static) and 12.391 (1215.7 A) against Table V’s 5.3641 and 12.3920, confirming the columns (checked 2026-09-24).

Table VI’s columns b (Bishop & Cheung 1980) and c (Victor & Dalgarno 1969, ‘abstracted from refractive index data’) are the values of bishop_1980’s own Table V and are extracted from that source 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#

rychlewski_1983/alpha_293K#

{
  "id": "alpha_293K",
  "material": "D2",
  "file": "D2/rychlewski_1983__alpha_293K.csv",
  "table": "tbl_01d4df32ff6f",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "primary",
  "parameters": {
    "temperature_k": 293,
    "average": "thermal (rotational Boltzmann with nuclear-spin weights)"
  }
}

Table V alpha(D2), the Boltzmann average over J at 293 K (v = 0).

rychlewski_1983/alpha_293K_H2#

{
  "id": "alpha_293K_H2",
  "material": "H2",
  "file": "H2/rychlewski_1983__alpha_293K.csv",
  "table": "tbl_895c7be743f8",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "primary",
  "parameters": {
    "temperature_k": 293,
    "average": "thermal (rotational Boltzmann with nuclear-spin weights)"
  }
}

Table VI column a (‘This work’), thermal average at 293 K. The author calls Bishop & Cheung’s H2 values ‘accurate enough not to warrant the publication of our numbers’ (p. 7254) and gives these only for comparison: nearly the same theory as bishop_1980, so the two are not independent.

rychlewski_1983/alpha_J0#

{
  "id": "alpha_J0",
  "material": "D2",
  "file": "D2/rychlewski_1983__alpha_J0.csv",
  "table": "tbl_5741c5d89712",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "check",
  "parameters": {
    "rotational_state_J": 0,
    "vibrational_state_v": 0
  }
}

Table II: alpha of D2 in the rotational state J = 0, v = 0 (the ingredient of alpha_293K).

rychlewski_1983/alpha_J1#

{
  "id": "alpha_J1",
  "material": "D2",
  "file": "D2/rychlewski_1983__alpha_J1.csv",
  "table": "tbl_5741c5d89712",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "check",
  "parameters": {
    "rotational_state_J": 1,
    "vibrational_state_v": 0
  }
}

Table II: alpha of D2 in the rotational state J = 1, v = 0 (the ingredient of alpha_293K).

rychlewski_1983/alpha_J2#

{
  "id": "alpha_J2",
  "material": "D2",
  "file": "D2/rychlewski_1983__alpha_J2.csv",
  "table": "tbl_5741c5d89712",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "check",
  "parameters": {
    "rotational_state_J": 2,
    "vibrational_state_v": 0
  }
}

Table II: alpha of D2 in the rotational state J = 2, v = 0 (the ingredient of alpha_293K).

rychlewski_1983/alpha_J3#

{
  "id": "alpha_J3",
  "material": "D2",
  "file": "D2/rychlewski_1983__alpha_J3.csv",
  "table": "tbl_5741c5d89712",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "check",
  "parameters": {
    "rotational_state_J": 3,
    "vibrational_state_v": 0
  }
}

Table II: alpha of D2 in the rotational state J = 3, v = 0 (the ingredient of alpha_293K).

rychlewski_1983/alpha_J4#

{
  "id": "alpha_J4",
  "material": "D2",
  "file": "D2/rychlewski_1983__alpha_J4.csv",
  "table": "tbl_5741c5d89712",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "check",
  "parameters": {
    "rotational_state_J": 4,
    "vibrational_state_v": 0
  }
}

Table II: alpha of D2 in the rotational state J = 4, v = 0 (the ingredient of alpha_293K).

rychlewski_1983/alpha_J5#

{
  "id": "alpha_J5",
  "material": "D2",
  "file": "D2/rychlewski_1983__alpha_J5.csv",
  "table": "tbl_5741c5d89712",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "check",
  "parameters": {
    "rotational_state_J": 5,
    "vibrational_state_v": 0
  }
}

Table II: alpha of D2 in the rotational state J = 5, v = 0 (the ingredient of alpha_293K).

rychlewski_1983/alpha_J6#

{
  "id": "alpha_J6",
  "material": "D2",
  "file": "D2/rychlewski_1983__alpha_J6.csv",
  "table": "tbl_5741c5d89712",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "check",
  "parameters": {
    "rotational_state_J": 6,
    "vibrational_state_v": 0
  }
}

Table II: alpha of D2 in the rotational state J = 6, v = 0 (the ingredient of alpha_293K).

Formulas#

No formulas are recorded.

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.