kumar_2011 ========== A\. Kumar and A\. J\. Thakkar, J\. Chem\. Phys\. 135, 074303 \(2011\) `Source record `__ · :doc:`Catalogue ` · :doc:`Review register ` DOI: `10\.1063/1\.3626523 `__ **Source kind:** compilation **Recorded technique:** Constrained dipole oscillator strength distributions \(DOSDs\) built from experimental photoabsorption cross sections \(the Meath method, refined by an iterative Pade high\-energy tail, Eqs\. 6\-9\), constrained by the Kuhn\-Reiche\-Thomas sum rule and molar refractivities\. O2\: 32 initial distributions, constrained by the refractivities of Smith et al\. at 2208\.7 A and Stoll at 9224 A\. O3\: 42 initial distributions; no photoabsorption data between 24 and 524 eV, filled with scaled O2 data \(x 1\.9, 1\.7 and 1\.5\); distributions A \(KRT only\), B1 \(plus Swift et al\.'s refractivity at 1\.315 um\), B2 \(plus the Cuthbertsons' at 546\.1 nm\), C and D \(Swift's value x 0\.95 and x 0\.90\)\. **Materials in structured entries:** O2, O3 **Dataset quantities:** cauchy\_moment, polarizability **Contents:** 14 datasets; 0 formulas. Curation notes -------------- The data are dipole sums \(Cauchy moments for k \<= \-2\) S\_k = sum f\_i E\_i^k \+ integral \(df/dE\) E^k dE in atomic units \(Eq\. 1\); S\_\-2 is the static polarizability, S\_0 = N electrons \(exact by construction\), and the S\_\-2k \(k \>= 2\) are the Taylor coefficients of alpha\(omega\)\. They are derived from measured photoabsorption data with refractivity constraints, so for O2 they are not independent of Smith et al\.'s and Stoll's refractivities, and for O3 of Swift et al\.'s or the Cuthbertsons'\. O2 \(Table I\)\: estimated uncertainties '\+\-3 % for k = 2, \+\-2 % for k = 1, \+\-1 % for 0 \> k \>= \-6, and \+\-3 % for \-7 \>= k \>= \-8' \(caption; level not stated\)\. The earlier constrained DOSDs \(Zeiss et al\. 1977; Kumar et al\. 1996\) agree except for S\_2 and S\_1\. O3 \(Table III\)\: 'The true S\_k probably lie between the predictions of the B1 and C distributions' \(caption\)\. A and D are rejected \(p\. 074303\-4\: they give S\_\-2 below the range 18\.55\-20\.70 of ab initio plus zero\-point estimates\); B2 is 'nearly identical' to B1 and ignored\. The refractivity data are 'incompatible with the photoabsorption data in the 12\-20\.6 eV energy range\. \(p\. 074303\-4\)\. C, the authors' compromise, is recorded as primary and B1 as a check \(an alternative is to carry the B1\-C spread, about 5 % in S\_\-2 and S\_\-3, as the uncertainty\); no uncertainties are stated\. The ratio of the O3 and O2 refractivities quoted from the Cuthbertsons \(1\.91 at 546\.1 nm\) and Swift et al\. \(1\.87 at 1\.315 um\) is used, not measured, here\. The 'Other' column's k = \-2 values are static polarizabilities from other work, each recorded as a reproduced one\-point polarizability\: f CASPT2 and g MRCI \(Andersson et al\. 1992\), h CCSD\(T\) \(Maroulis 1999\), i CCSD\(T\) \(Naves et al\. 2011\), j Berkowitz's extrapolation of the Cuthbertsons' refractivity, k Berkowitz's estimate from Epprecht's dielectric measurement\. The ab initio values f\-i are electronic \(equilibrium geometry\), without the zero\-point vibrational correction of about \+1\.43 au \(Naves et al\., quoted p\. 074303\-4\); j and k refer to the real molecule\. The other rows of 'Other' \(additive\-model and Berkowitz S\_k\) are not extracted\. Not extracted\: Tables II and IV \(mean excitation energies I\_k; Table IV's merged cells, read from the image\: k = 2, 1, 0, \-1, \-2 give B1 19760, 944\.0, 81\.95, 27\.60, 16\.62 eV and C 19020, 957\.0, 86\.61, 28\.27, 16\.67 eV, 'Other' 99\.7 eV at k = 0\), no vocabulary quantity; Table V \(C6 coefficients\)\. The DOSDs themselves are the supplementary material, curated as kumar\_2011\_supplement\. **Recorded bibliographic identity status:** VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents. Datasets -------- kumar\_2011/o2 ~~~~~~~~~~~~~~ .. code-block:: text { "id": "o2", "material": "O2", "file": "O2/kumar_2011__o2.csv", "table": "tbl_46bad8286a3e", "quantity": "cauchy_moment", "unit": "au", "abscissa": "order", "abscissa_unit": "1", "use": "primary", "uncertainty": { "relative": 0.01, "level": "not stated", "relative_rows": { "2": 0.03, "1": 0.02, "0": 0.0, "-7": 0.03, "-8": 0.03 } } } Table I 'This work'\: the recommended constrained DOSD of O2\. S\_0 = 16 exact \(KRT constraint\)\. kumar\_2011/o2\_zeiss\_1977 ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "o2_zeiss_1977", "material": "O2", "file": "O2/kumar_2011__o2_zeiss_1977.csv", "table": "tbl_46bad8286a3e", "quantity": "cauchy_moment", "unit": "au", "abscissa": "order", "abscissa_unit": "1", "use": "reproduced", "reproduced_from": [ "G. D. Zeiss, W. J. Meath, J. C. F. MacDonald and D. J. Dawson, Can. J. Phys. 55, 2080 (1977)" ] } Table I 'Zeiss'\: earlier constrained DOSD \(k = \-5 and \-7 not given\)\. kumar\_2011/o2\_kumar\_1996 ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "o2_kumar_1996", "material": "O2", "file": "O2/kumar_2011__o2_kumar_1996.csv", "table": "tbl_46bad8286a3e", "quantity": "cauchy_moment", "unit": "au", "abscissa": "order", "abscissa_unit": "1", "use": "reproduced", "reproduced_from": [ "A. Kumar, W. J. Meath, P. Bundgen and A. J. Thakkar, J. Chem. Phys. 105, 4927 (1996)" ] } Table I 'Kumar'\: earlier constrained DOSD \(k = \-7 not given\)\. kumar\_2011/o3\_C ~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "o3_C", "material": "O3", "file": "O3/kumar_2011__o3_C.csv", "table": "tbl_ce305bfd8b15", "quantity": "cauchy_moment", "unit": "au", "abscissa": "order", "abscissa_unit": "1", "use": "primary" } Distribution C \(KRT and 0\.95 x Swift et al\.'s refractivity at 1\.315 um\)\: the authors' compromise between the extremes A/D and B1; the true values 'probably lie between' B1 and C\. kumar\_2011/o3\_B1 ~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "o3_B1", "material": "O3", "file": "O3/kumar_2011__o3_B1.csv", "table": "tbl_ce305bfd8b15", "quantity": "cauchy_moment", "unit": "au", "abscissa": "order", "abscissa_unit": "1", "use": "check" } Distribution B1 \(KRT and Swift et al\.'s refractivity at 1\.315 um\)\: the other bound of the recommended range\. kumar\_2011/o3\_B2 ~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "o3_B2", "material": "O3", "file": "O3/kumar_2011__o3_B2.csv", "table": "tbl_ce305bfd8b15", "quantity": "cauchy_moment", "unit": "au", "abscissa": "order", "abscissa_unit": "1", "use": "check" } Distribution B2 \(KRT and the Cuthbertsons' refractivity at 546\.1 nm\)\: within 0\.4 % of B1 and 'ignored' by the authors\. kumar\_2011/o3\_A ~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "o3_A", "material": "O3", "file": "O3/kumar_2011__o3_A.csv", "table": "tbl_ce305bfd8b15", "quantity": "cauchy_moment", "unit": "au", "abscissa": "order", "abscissa_unit": "1", "use": "excluded" } Distribution A \(KRT only\)\: rejected by the authors \(S\_\-2 = 17\.54 below the plausible range; photoabsorption data at 12\-20\.6 eV judged inaccurate, p\. 074303\-4\)\. kumar\_2011/o3\_D ~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "o3_D", "material": "O3", "file": "O3/kumar_2011__o3_D.csv", "table": "tbl_ce305bfd8b15", "quantity": "cauchy_moment", "unit": "au", "abscissa": "order", "abscissa_unit": "1", "use": "excluded" } Distribution D \(0\.90 x Swift et al\.'s refractivity\)\: rejected with A \(p\. 074303\-4\)\. kumar\_2011/static\_f ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_f", "material": "O3", "file": "O3/kumar_2011__static_f.csv", "table": "tbl_ce305bfd8b15", "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 III 'Other', k = \-2, footnote f\: CASPT2 \(electronic, no zero\-point correction\)\. kumar\_2011/static\_g ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_g", "material": "O3", "file": "O3/kumar_2011__static_g.csv", "table": "tbl_ce305bfd8b15", "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 III 'Other', k = \-2, footnote g\: MRCI \(electronic, no zero\-point correction\)\. kumar\_2011/static\_h ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_h", "material": "O3", "file": "O3/kumar_2011__static_h.csv", "table": "tbl_ce305bfd8b15", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "reproduced", "reproduced_from": [ "maroulis_1999" ] } Table III 'Other', k = \-2, footnote h\: CCSD\(T\) \(electronic, no zero\-point correction\)\. kumar\_2011/static\_i ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_i", "material": "O3", "file": "O3/kumar_2011__static_i.csv", "table": "tbl_ce305bfd8b15", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "reproduced", "reproduced_from": [ "naves_2011" ] } Table III 'Other', k = \-2, footnote i\: CCSD\(T\)/d\-aug\-cc\-pVTZ \(electronic, no zero\-point correction\)\. kumar\_2011/static\_j ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_j", "material": "O3", "file": "O3/kumar_2011__static_j.csv", "table": "tbl_ce305bfd8b15", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "reproduced", "reproduced_from": [ "J. Berkowitz, Atomic and Molecular Photoabsorption: Absolute Total Cross Sections (Academic, San Diego, 2002)" ] } Table III 'Other', k = \-2, footnote j\: Berkowitz's extrapolation of the Cuthbertsons' \(1914\) refractivity \(19\.7 \+\- 0\.2 quoted on p\. 074303\-4\)\. kumar\_2011/static\_k ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_k", "material": "O3", "file": "O3/kumar_2011__static_k.csv", "table": "tbl_ce305bfd8b15", "quantity": "polarizability", "unit": "au", "abscissa_unit": "angstrom", "wavelength_medium": "vacuum", "use": "reproduced", "reproduced_from": [ "J. Berkowitz, Atomic and Molecular Photoabsorption: Absolute Total Cross Sections (Academic, San Diego, 2002)" ] } Table III 'Other', k = \-2, footnote k\: Berkowitz's estimate from Epprecht's \(1950\) dielectric measurement \(20\.2 \+\- 0\.4 quoted on p\. 074303\-4\)\. 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.