maroulis_1994 ============= G\. Maroulis, J\. Chem\. Phys\. 101, 4949 \(1994\) `Source record `__ · :doc:`Catalogue ` · :doc:`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 The CCD\+ST\(CCD\) value is superseded by Maroulis \(1999\)'s CCSD\(T\) 19\.27\.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 ~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 :doc:`review register ` for the checks and decisions.