kalugina_2015

Y. N. Kalugina and A. J. Thakkar, Mol. Phys. 113, 2939 (2015)

Source record · Catalogue · Review register

DOI: 10.1080/00268976.2015.1059513

Source kind: theory

Recorded technique: Ab initio static dipole polarisability and Cauchy moments of O3 at the experimental equilibrium geometry (R = 127.17 pm, 116.783 degrees): HF, MP2-MP4, coupled cluster CCS to CCSDT, and multireference CASSCF, CASPT2, CASPT3 and MRCI(+Q) with aug-cc-pVnZ basis sets (n = 2-6 for CCSD); all electrons correlated (freezing the core changes the mean by at most 0.02 au).

Materials in structured entries: O3

Dataset quantities: cauchy_moment, polarizability

Contents: 3 datasets; 0 formulas.

Curation notes

All values are electronic, at a fixed equilibrium geometry: no zero-point vibrational or temperature average, which for O3 is about +1.43 au in the static polarizability according to Naves et al. (2011), quoted by Kumar & Thakkar (2011) - the paper itself does not discuss it. They are therefore not directly the polarizability of the gas, and are recorded as checks.

Best estimate (p. 2941): ‘a final estimate of alpha-bar = 19.0 +- 0.3’ au, combining 18.9 +- 0.1 (single-reference CC, basis-corrected) and 19.0 +- 0.3 (multireference); the W4 composite value of Karton & Martin (2010) is 18.86 (core correlation and relativity lower it by 0.02). The authors compare with the DOSDs of Kumar & Thakkar (2011): S(-2) = 19.67 (B1) and 18.68 (C), ‘the C distribution is closer to the true one’. The CCSD Cauchy moments (Table 4) are converged in the basis for S(-2k), k = 1-3; CCSD S(-2) is about 3 % above the best estimate, so the true S(-4) is probably at least 3 % below its CCSD value, and CCSD S(-6) is about 15 % below the DOSD values (p. 2941). S(0) should be 24 (KRT); CCSD gives 23.96 with n = 6.

Tables 1-3 (the Cartesian components and means by method and basis; values below quoted from the library cells, images not checked) are convergence studies and are not extracted; their CCSD(T) mean is 18.88 (aug-cc-pVTZ) and 19.01 (n = 4, 5), MRCI+QR 19.22 (aug-cc-pVTZ). The atomic unit of polarisability is taken as 1.64877727e-41 C^2 m^2 J^-1 (CODATA 2010, p. 2939).

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

Datasets

kalugina_2015/best_estimate

{
  "id": "best_estimate",
  "material": "O3",
  "table": "text",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "check",
  "uncertainty": {
    "column": true,
    "level": "bound"
  },
  "parameters": {
    "electronic_only": true,
    "geometry": "experimental equilibrium (R = 127.17 pm, 116.783 degrees)"
  }
}

1 inline points in the source record.

p. 2941: best estimate of the mean static electronic polarisability, 19.0 +- 0.3 au (the +- is the authors’ range from method convergence, not a statistical sigma). Electronic only: add the zero-point vibrational correction before comparing with gas-phase data.

kalugina_2015/w4_karton_martin

{
  "id": "w4_karton_martin",
  "material": "O3",
  "table": "text",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "reproduced",
  "reproduced_from": [
    "A. Karton and J. M. L. Martin, J. Chem. Phys. 133, 144102 (2010)"
  ],
  "parameters": {
    "electronic_only": true
  }
}

1 inline points in the source record.

p. 2941: the W4 composite value quoted by the paper. Electronic only.

kalugina_2015/ccsd_cauchy

{
  "id": "ccsd_cauchy",
  "material": "O3",
  "file": "O3/kalugina_2015__ccsd_cauchy.csv",
  "table": "tbl_fa5727ebe567",
  "quantity": "cauchy_moment",
  "unit": "au",
  "abscissa": "order",
  "abscissa_unit": "1",
  "use": "check",
  "parameters": {
    "electronic_only": true,
    "method": "CCSD/aug-cc-pV6Z"
  }
}

Table 4, CCSD/aug-cc-pV6Z: S(0), S(-2), S(-4), S(-6). Electronic, equilibrium geometry; CCSD overestimates S(-2) by about 3 % against the best estimate (p. 2941).

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.