maroulis_1999

G. Maroulis, J. Chem. Phys. 111, 6846 (1999)

Source record · Catalogue · Review register

No DOI is recorded.

Source kind: theory

Recorded technique: Finite-field SCF, MP2-MP4, CCSD and CCSD(T) calculations of the polarizability and hyperpolarizabilities of the open (C2v) and cyclic (D3h) forms of O3, with specially optimised [7s5p4d2f] basis sets (168 CGTF), at the experimental geometry of the open form (1.2717 A, 116.783 degrees).

Materials in structured entries: O3

Dataset quantities: hyperpolarizability, polarizability

Contents: 9 datasets; 0 formulas.

Curation notes

Identity: the library record is UNVERIFIED (observed title ‘Using JCP format’); the text is ‘An extreme problem revisited: The hyperpolarizability of the open and cyclic forms of ozone’ by George Maroulis (received 5 April 1999), file 6846_1_online.pdf, with DOI candidate 10.1063/1.479977; Kumar & Thakkar (2011) and Kalugina & Thakkar (2015) cite it as J. Chem. Phys. 111, 6846 (1999). The DOI is not recorded until the identity is verified.

Only the mean static polarizability of the open form is extracted (Table III, tbl_20d61f051169, JSON only, image checked). The CCSD(T) value 19.27 au is electronic: ‘We have neglected the vibrational correction to the theoretical values’ (footnote 20, p. 6849). The ‘Experiment’ value 19.33 is an ‘Extrapolation of old refractivity data to infinite wavelength’ communicated privately by U. Hohm (footnote e and ref. 23), most likely of the Cuthbertsons’ (1914) data (not stated). Table I (the MP and CC series) and the cyclic form (16.50) are not extracted; the CCD+ST(CCD) column repeats Maroulis (1994). No uncertainty is stated.

THIRD-ORDER DATA (2026-09-26). Table I (tbl_f41afb24c0cd, image checked), the open (C2v) form at the experimental geometry, basis [7s5p4d2f] (168 CGTF), frozen core (three innermost orbitals), finite field (GAUSSIAN 94), methods SCF, MP2, MP3, SDQ-MP4, MP4, CCSD, CCSD(T): datasets gamma_<component> and gamma_mean (rows the methods). gamma-bar = (gamma_xxxx + gamma_yyyy + gamma_zzzz + 2 gamma_xxyy + 2 gamma_yyzz + 2 gamma_zzxx)/5 (footnote a; the library’s rendering prints the first term ‘gamma_zzzz’, the image not checked on this point; the means reproduce with gamma_xxxx). Convention: static, finite-field energy derivatives as in maroulis_1994 (T). CCSD(T) gamma-bar = 2642 a.u. (abstract: ‘yield mean values ... gamma-bar = 2642’), the author’s best, ‘expected ... to be more accurate than those obtained with the CCD+ST(CCD) method’ (maroulis_1994, 3250). No uncertainty stated; the MP series does not converge (SDQ-MP4 -1282, MP4 1667) and CCSD gives 1446: the triples change gamma-bar by 83 %, so the value is uncertain by several hundred a.u. at least (an assessment, not the author’s). STRUCTURAL FIX: minus signs lost in six library cells, restored from the image in the script; every mean is consistent with its components (e.g. MP3 (1240 + 954 + 1277 + 2 (970 + 353 - 47))/5 = 1204.6, printed 1205; CCSD(T) 2641.8, printed 2642; checked 2026-09-26). Electronic, clamped nuclei, no vibrational correction (‘We have neglected the vibrational correction’, footnote 20). Table II (cyclic D3h ozone, gamma-bar 1549 CCSD(T)) and Table III (comparison; its CCD+ST(CCD) column repeats maroulis_1994) are not taken.

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

Datasets

maroulis_1999/ccsd_t

{
  "id": "ccsd_t",
  "material": "O3",
  "file": "O3/maroulis_1999__ccsd_t.csv",
  "table": "tbl_20d61f051169",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "check",
  "parameters": {
    "electronic_only": true
  }
}

CCSD(T)/[7s5p4d2f] mean static electronic polarizability of open O3 (also Table I). Electronic only, no vibrational correction.

maroulis_1999/hohm_refractivity

{
  "id": "hohm_refractivity",
  "material": "O3",
  "file": "O3/maroulis_1999__hohm_refractivity.csv",
  "table": "tbl_20d61f051169",
  "quantity": "polarizability",
  "unit": "au",
  "abscissa_unit": "angstrom",
  "wavelength_medium": "vacuum",
  "use": "reproduced",
  "reproduced_from": [
    "U. Hohm (private communication), as cited by Maroulis (1999), ref. 23"
  ]
}

Table III ‘Experiment’, footnote e: extrapolation of old refractivity data to infinite wavelength (a derived value; if the data are the Cuthbertsons’, it is not independent of cuthbertson_1914). Compare Berkowitz’s 19.7 from the same kind of extrapolation (kumar_2011, static_j).

maroulis_1999/gamma_xxxx

{
  "id": "gamma_xxxx",
  "material": "O3",
  "file": "O3/maroulis_1999__gamma_xxxx.csv",
  "table": "tbl_f41afb24c0cd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxxx"
  }
}

Table I, open O3, [7s5p4d2f]: static the component gamma_xxxx (z the C2 axis, xz the molecular plane); rows SCF, MP2, MP3, SDQ-MP4, MP4, CCSD, CCSD(T) (the author’s best, CCSD(T); gamma-bar 2642).

maroulis_1999/gamma_yyyy

{
  "id": "gamma_yyyy",
  "material": "O3",
  "file": "O3/maroulis_1999__gamma_yyyy.csv",
  "table": "tbl_f41afb24c0cd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "yyyy"
  }
}

Table I, open O3, [7s5p4d2f]: static the component gamma_yyyy (z the C2 axis, xz the molecular plane); rows SCF, MP2, MP3, SDQ-MP4, MP4, CCSD, CCSD(T) (the author’s best, CCSD(T); gamma-bar 2642).

maroulis_1999/gamma_zzzz

{
  "id": "gamma_zzzz",
  "material": "O3",
  "file": "O3/maroulis_1999__gamma_zzzz.csv",
  "table": "tbl_f41afb24c0cd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "zzzz"
  }
}

Table I, open O3, [7s5p4d2f]: static the component gamma_zzzz (z the C2 axis, xz the molecular plane); rows SCF, MP2, MP3, SDQ-MP4, MP4, CCSD, CCSD(T) (the author’s best, CCSD(T); gamma-bar 2642).

maroulis_1999/gamma_xxyy

{
  "id": "gamma_xxyy",
  "material": "O3",
  "file": "O3/maroulis_1999__gamma_xxyy.csv",
  "table": "tbl_f41afb24c0cd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "xxyy"
  }
}

Table I, open O3, [7s5p4d2f]: static the component gamma_xxyy (z the C2 axis, xz the molecular plane); rows SCF, MP2, MP3, SDQ-MP4, MP4, CCSD, CCSD(T) (the author’s best, CCSD(T); gamma-bar 2642).

maroulis_1999/gamma_yyzz

{
  "id": "gamma_yyzz",
  "material": "O3",
  "file": "O3/maroulis_1999__gamma_yyzz.csv",
  "table": "tbl_f41afb24c0cd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "yyzz"
  }
}

Table I, open O3, [7s5p4d2f]: static the component gamma_yyzz (z the C2 axis, xz the molecular plane); rows SCF, MP2, MP3, SDQ-MP4, MP4, CCSD, CCSD(T) (the author’s best, CCSD(T); gamma-bar 2642).

maroulis_1999/gamma_zzxx

{
  "id": "gamma_zzxx",
  "material": "O3",
  "file": "O3/maroulis_1999__gamma_zzxx.csv",
  "table": "tbl_f41afb24c0cd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic",
    "component": "zzxx"
  }
}

Table I, open O3, [7s5p4d2f]: static the component gamma_zzxx (z the C2 axis, xz the molecular plane); rows SCF, MP2, MP3, SDQ-MP4, MP4, CCSD, CCSD(T) (the author’s best, CCSD(T); gamma-bar 2642).

maroulis_1999/gamma_mean

{
  "id": "gamma_mean",
  "material": "O3",
  "file": "O3/maroulis_1999__gamma_mean.csv",
  "table": "tbl_f41afb24c0cd",
  "quantity": "hyperpolarizability",
  "unit": "au",
  "abscissa_unit": "nm",
  "use": "check",
  "parameters": {
    "process": "static",
    "convention": "T",
    "part": "electronic"
  }
}

Table I, open O3, [7s5p4d2f]: static the mean gamma-bar = (gamma_xxxx + gamma_yyyy + gamma_zzzz + 2 gamma_xxyy + 2 gamma_yyzz + 2 gamma_zzxx)/5; rows SCF, MP2, MP3, SDQ-MP4, MP4, CCSD, CCSD(T) (the author’s best, CCSD(T); gamma-bar 2642).

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.