maroulis_1994#
G. Maroulis, J. Chem. Phys. 101, 4949 (1994)
Source record · Catalogue · Review register
DOI: 10.1063/1.468425
Source kind: theory
Recorded technique: Finite-field SCF, many-body perturbation (MP2-DQ-MP4) and coupled-cluster CCD+ST(CCD) calculations of the dipole and quadrupole moments, dipole polarizability and hyperpolarizabilities of O3 at the experimental geometry (1.2717 A, 116.783 degrees), basis sets [6s4p3d1f] (120 CGTF) and [7s5p4d2f] (168 CGTF).
Materials in structured entries: O3
Dataset quantities: hyperpolarizability, polarizability
Contents: 17 datasets; 0 formulas.
Curation notes#
Only the mean static polarizability is extracted (Table IV, tbl_590eb102ed40, JSON only, image checked; the library’s rendering of the table’s header is poor but the cells are right). The values are electronic, at the fixed experimental geometry (no vibrational averaging). The author proposes alpha_bar = 18.95 +- 0.38 au: ‘We expect our dipole polarizability values to be within 2 % the static limit’ (p. 4954). Table IV also lists the CASPT value of Andersson et al. (1992, [5s3p2d]), 18.83, and an ‘Experiment’ value 18.90 ‘Referenced by Mack and Muenter’ (footnote c; its origin is not given, p. 4954), both reproductions. The Cartesian components, the MBER anisotropy data (Meerts et al. 1977; Mack & Muenter 1977), the moments and the hyperpolarizabilities are not extracted (no vocabulary quantities). The CCD+ST(CCD) value is superseded by Maroulis (1999)’s CCSD(T) 19.27.
THIRD-ORDER DATA (2026-09-26; the sentence above on the hyperpolarizabilities refers to the linear phase). Definition (Eq. 1, p. 4950): E = E0 - mu F - ... - (1/2) alpha F F - ... - (1/6) beta F F F - ... - (1/24) gamma F F F F: static, Taylor (T) convention, finite field (Eqs. 4-14 give the components from field-perturbed energies); gamma-bar = (gamma_xxxx + gamma_yyyy + gamma_zzzz + 2 (gamma_xxyy + gamma_yyzz + gamma_zzxx))/5 (Eq. 17), the isotropic gamma_par. Electronic, clamped nuclei at the experimental geometry. Datasets (images checked): gamma_scf_* (Table I, SCF in four basis sets, 99-168 CGTF: gamma-bar 363, 475, 486, 450) and gamma_corr_* (Tables II and III, basis [6s4p3d1f]: SCF 475, MP2 3540, MP3 1240, DQ-MP4 -2360, CCD -2100, CCD+S(CCD) 1160, CCD+ST(CCD) 3250); cells printed with a power of ten in parentheses (’-285(1)’ = -2850, footnote a) are written as full numbers by the script. The increment columns (D2, D3, DQR4; Delta-CCD, S(CCD), T(CCD)) are not taken. The component gamma_xxxx swings from -2850 (SCF) through -16100 (CCD) to +8730 (CCD+ST(CCD)): ‘Electron correlation brings about a drastic change of the self-consistent field molecular orbital picture’ (abstract); Table IV’s final gamma-bar ‘325 x 10^1’ (= gamma_corr_mean row CCD+ST(CCD)) is superseded by maroulis_1999’s CCSD(T) 2642 in a larger basis. The means reproduce from the components (CCD+ST(CCD): (8730 + 1040 + 1830 + 2 (1060 + 454 + 812))/5 = 3250.4; CCD -2105.8; checked 2026-09-26). No uncertainty is stated for gamma.
Recorded bibliographic identity status: VALIDATED_WITH_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents.
Datasets#
maroulis_1994/ccd_st#
{
"id": "ccd_st",
"material": "O3",
"file": "O3/maroulis_1994__ccd_st.csv",
"table": "tbl_590eb102ed40",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "check",
"uncertainty": {
"relative": 0.02,
"level": "bound"
},
"parameters": {
"electronic_only": true
}
}
CCD+ST(CCD)/[6s4p3d1f] mean static electronic polarizability, 18.95 +- 0.38 (2 %, the author’s estimate, p. 4954). Electronic only.
maroulis_1994/caspt_andersson#
{
"id": "caspt_andersson",
"material": "O3",
"file": "O3/maroulis_1994__caspt_andersson.csv",
"table": "tbl_590eb102ed40",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "reproduced",
"reproduced_from": [
"K. Andersson, P. Borowski, P. W. Fowler, P.-A. Malmqvist, B. O. Roos and A. J. Sadlej, Chem. Phys. Lett. 190, 367 (1992)"
]
}
Table IV ‘CASPT’ (basis [5s3p2d]); the same value appears in kumar_2011 (static_f). Electronic only.
maroulis_1994/mack_muenter#
{
"id": "mack_muenter",
"material": "O3",
"file": "O3/maroulis_1994__mack_muenter.csv",
"table": "tbl_590eb102ed40",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "angstrom",
"wavelength_medium": "vacuum",
"use": "reproduced",
"reproduced_from": [
"K. M. Mack and J. S. Muenter, J. Chem. Phys. 66, 5278 (1977)"
]
}
Table IV ‘Experiment’, footnote c: ‘Referenced by Mack and Muenter’ - a mean polarizability they used to deduce the components from their anisotropy measurements; its own origin is not stated. Not a measurement by this paper or by Mack & Muenter.
maroulis_1994/gamma_scf_xxxx#
{
"id": "gamma_scf_xxxx",
"material": "O3",
"file": "O3/maroulis_1994__gamma_scf_xxxx.csv",
"table": "tbl_1c2bf21aff33",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic",
"component": "xxxx"
}
}
Table I, SCF: static the component gamma_xxxx (z the C2 axis, xz the molecular plane); rows the basis sets [6s4p3d] (99 CGTF, from Ref. 10), [6s4p3d1f] (120), [7s5p4d1f] (147, Ref. 10), [7s5p4d2f] (168).
maroulis_1994/gamma_scf_yyyy#
{
"id": "gamma_scf_yyyy",
"material": "O3",
"file": "O3/maroulis_1994__gamma_scf_yyyy.csv",
"table": "tbl_1c2bf21aff33",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic",
"component": "yyyy"
}
}
Table I, SCF: static the component gamma_yyyy (z the C2 axis, xz the molecular plane); rows the basis sets [6s4p3d] (99 CGTF, from Ref. 10), [6s4p3d1f] (120), [7s5p4d1f] (147, Ref. 10), [7s5p4d2f] (168).
maroulis_1994/gamma_scf_zzzz#
{
"id": "gamma_scf_zzzz",
"material": "O3",
"file": "O3/maroulis_1994__gamma_scf_zzzz.csv",
"table": "tbl_1c2bf21aff33",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic",
"component": "zzzz"
}
}
Table I, SCF: static the component gamma_zzzz (z the C2 axis, xz the molecular plane); rows the basis sets [6s4p3d] (99 CGTF, from Ref. 10), [6s4p3d1f] (120), [7s5p4d1f] (147, Ref. 10), [7s5p4d2f] (168).
maroulis_1994/gamma_scf_xxyy#
{
"id": "gamma_scf_xxyy",
"material": "O3",
"file": "O3/maroulis_1994__gamma_scf_xxyy.csv",
"table": "tbl_1c2bf21aff33",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic",
"component": "xxyy"
}
}
Table I, SCF: static the component gamma_xxyy (z the C2 axis, xz the molecular plane); rows the basis sets [6s4p3d] (99 CGTF, from Ref. 10), [6s4p3d1f] (120), [7s5p4d1f] (147, Ref. 10), [7s5p4d2f] (168).
maroulis_1994/gamma_scf_yyzz#
{
"id": "gamma_scf_yyzz",
"material": "O3",
"file": "O3/maroulis_1994__gamma_scf_yyzz.csv",
"table": "tbl_1c2bf21aff33",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic",
"component": "yyzz"
}
}
Table I, SCF: static the component gamma_yyzz (z the C2 axis, xz the molecular plane); rows the basis sets [6s4p3d] (99 CGTF, from Ref. 10), [6s4p3d1f] (120), [7s5p4d1f] (147, Ref. 10), [7s5p4d2f] (168).
maroulis_1994/gamma_scf_zzxx#
{
"id": "gamma_scf_zzxx",
"material": "O3",
"file": "O3/maroulis_1994__gamma_scf_zzxx.csv",
"table": "tbl_1c2bf21aff33",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic",
"component": "zzxx"
}
}
Table I, SCF: static the component gamma_zzxx (z the C2 axis, xz the molecular plane); rows the basis sets [6s4p3d] (99 CGTF, from Ref. 10), [6s4p3d1f] (120), [7s5p4d1f] (147, Ref. 10), [7s5p4d2f] (168).
maroulis_1994/gamma_scf_mean#
{
"id": "gamma_scf_mean",
"material": "O3",
"file": "O3/maroulis_1994__gamma_scf_mean.csv",
"table": "tbl_1c2bf21aff33",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic"
}
}
Table I, SCF: static the mean gamma-bar = (gamma_xxxx + gamma_yyyy + gamma_zzzz + 2 gamma_xxyy + 2 gamma_yyzz + 2 gamma_zzxx)/5; rows the basis sets [6s4p3d] (99 CGTF, from Ref. 10), [6s4p3d1f] (120), [7s5p4d1f] (147, Ref. 10), [7s5p4d2f] (168).
maroulis_1994/gamma_corr_xxxx#
{
"id": "gamma_corr_xxxx",
"material": "O3",
"file": "O3/maroulis_1994__gamma_corr_xxxx.csv",
"table": "tbl_357dbeb4985d",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic",
"component": "xxxx"
}
}
Tables II (SCF, MP2, MP3, DQ-MP4) and III (tbl_9fd97a4e3ee8; CCD, CCD+S(CCD), CCD+ST(CCD)), basis [6s4p3d1f]: superseded by maroulis_1999 (CCSD(T), larger basis); static the component gamma_xxxx (z the C2 axis, xz the molecular plane); rows the methods.
maroulis_1994/gamma_corr_yyyy#
{
"id": "gamma_corr_yyyy",
"material": "O3",
"file": "O3/maroulis_1994__gamma_corr_yyyy.csv",
"table": "tbl_357dbeb4985d",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic",
"component": "yyyy"
}
}
Tables II (SCF, MP2, MP3, DQ-MP4) and III (tbl_9fd97a4e3ee8; CCD, CCD+S(CCD), CCD+ST(CCD)), basis [6s4p3d1f]: superseded by maroulis_1999 (CCSD(T), larger basis); static the component gamma_yyyy (z the C2 axis, xz the molecular plane); rows the methods.
maroulis_1994/gamma_corr_zzzz#
{
"id": "gamma_corr_zzzz",
"material": "O3",
"file": "O3/maroulis_1994__gamma_corr_zzzz.csv",
"table": "tbl_357dbeb4985d",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic",
"component": "zzzz"
}
}
Tables II (SCF, MP2, MP3, DQ-MP4) and III (tbl_9fd97a4e3ee8; CCD, CCD+S(CCD), CCD+ST(CCD)), basis [6s4p3d1f]: superseded by maroulis_1999 (CCSD(T), larger basis); static the component gamma_zzzz (z the C2 axis, xz the molecular plane); rows the methods.
maroulis_1994/gamma_corr_xxyy#
{
"id": "gamma_corr_xxyy",
"material": "O3",
"file": "O3/maroulis_1994__gamma_corr_xxyy.csv",
"table": "tbl_357dbeb4985d",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic",
"component": "xxyy"
}
}
Tables II (SCF, MP2, MP3, DQ-MP4) and III (tbl_9fd97a4e3ee8; CCD, CCD+S(CCD), CCD+ST(CCD)), basis [6s4p3d1f]: superseded by maroulis_1999 (CCSD(T), larger basis); static the component gamma_xxyy (z the C2 axis, xz the molecular plane); rows the methods.
maroulis_1994/gamma_corr_yyzz#
{
"id": "gamma_corr_yyzz",
"material": "O3",
"file": "O3/maroulis_1994__gamma_corr_yyzz.csv",
"table": "tbl_357dbeb4985d",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic",
"component": "yyzz"
}
}
Tables II (SCF, MP2, MP3, DQ-MP4) and III (tbl_9fd97a4e3ee8; CCD, CCD+S(CCD), CCD+ST(CCD)), basis [6s4p3d1f]: superseded by maroulis_1999 (CCSD(T), larger basis); static the component gamma_yyzz (z the C2 axis, xz the molecular plane); rows the methods.
maroulis_1994/gamma_corr_zzxx#
{
"id": "gamma_corr_zzxx",
"material": "O3",
"file": "O3/maroulis_1994__gamma_corr_zzxx.csv",
"table": "tbl_357dbeb4985d",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic",
"component": "zzxx"
}
}
Tables II (SCF, MP2, MP3, DQ-MP4) and III (tbl_9fd97a4e3ee8; CCD, CCD+S(CCD), CCD+ST(CCD)), basis [6s4p3d1f]: superseded by maroulis_1999 (CCSD(T), larger basis); static the component gamma_zzxx (z the C2 axis, xz the molecular plane); rows the methods.
maroulis_1994/gamma_corr_mean#
{
"id": "gamma_corr_mean",
"material": "O3",
"file": "O3/maroulis_1994__gamma_corr_mean.csv",
"table": "tbl_357dbeb4985d",
"quantity": "hyperpolarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "check",
"parameters": {
"process": "static",
"convention": "T",
"part": "electronic"
}
}
Tables II (SCF, MP2, MP3, DQ-MP4) and III (tbl_9fd97a4e3ee8; CCD, CCD+S(CCD), CCD+ST(CCD)), basis [6s4p3d1f]: superseded by maroulis_1999 (CCSD(T), larger basis); static the mean gamma-bar = (gamma_xxxx + gamma_yyyy + gamma_zzzz + 2 gamma_xxyy + 2 gamma_yyzz + 2 gamma_zzxx)/5; rows the methods.
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.