kalugina_2015 ============= Y\. N\. Kalugina and A\. J\. Thakkar, Mol\. Phys\. 113, 2939 \(2015\) `Source record `__ · :doc:`Catalogue ` · :doc:`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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "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 :doc:`review register ` for the checks and decisions.