rice_1991 ========= J\. E\. Rice, P\. R\. Taylor, T\. J\. Lee and J\. Almlof, "The determination of accurate dipole polarizabilities alpha and gamma for the noble gases", J\. Chem\. Phys\. 94, 4972 \(1991\) `Source record `__ · :doc:`Catalogue ` · :doc:`Review register ` DOI: `10\.1063/1\.460533 `__ **Source kind:** theory **Recorded technique:** Finite\-field SCF, MP2, CCSD and CCSD\(T\) energies of He\-Xe in large ANO basis sets with diffuse spdf\(g\) extensions \(Sec\. II, pp\. 4973\-4974\); fields 0\-0\.020 a\.u\., the energies fitted to a polynomial with terms above fourth order; core correlation by MP2 \(and CCSD for Ar\); a first\-order \(mass\-velocity \+ Darwin\) relativistic correction at the SCF level for Kr and Xe\. Static values only\. **Materials in structured entries:** Ar, He, Kr, Ne, Xe **Dataset quantities:** hyperpolarizability **Contents:** 16 datasets; 0 formulas. Curation notes -------------- Identity\: pdf page 1 is the publisher's cover; journal pages 4972\-4979 = pdf pages 2\-9\. Page numbers below are journal pages\. DEFINITION AND CONVENTION \(p\. 4973\)\: 'E\(F\) = E\_0 \- \(1/2\) alpha F^2 \- \(1/24\) gamma F^4 \.\.\.' for an atom in an S state in a static field F, following Buckingham\. gamma is the fourth field derivative of the energy\: the static limit of the Taylor\-series \(T\) convention of Shelton and Rice\. Process static, part electronic \(atoms\), nonrelativistic except the rows marked \[relativistic\]\. Atomic units \(no conversion stated\)\. Fitting error 'no more than 0\.5 %' \(p\. 4974\)\: 'we quote krypton and xenon hyperpolarizabilities to three figures only'\. BEST ESTIMATES \(Table VI, p\. 4978, image checked; datasets best\_\*\)\: He 43\.6 \(CCSD = full CI in basis B, Table V; 'Our best estimate of gamma for helium is 43\.6 a\.u\.', 1 % above Bishop and Pipin's 43\.104 printed in parentheses, which is bishop\_1989 and not taken again\); Ar 1220 \+\- 30 \(valence CCSD\(T\) 1234 \+\- 5 \+\- 6 \+\- 5, core correlation \-12 by CCSD with its whole size as uncertainty, p\. 4975\); Kr 2810 \+\- 90 \(p\. 4976\: core 40, valence correlation and relativity 30, basis 20\); Xe 7030 \+\- 200 in Table VI, but the text gives 'our predicted gamma for xenon is 7020 \+\- 200 a\.u\.' \(p\. 4977\)\: 7030 excludes and 7020 includes the \-10 a\.u\. relativistic correction \(p\. 4976\); the table's 7030 is recorded, the difference noted \(TC\-243\)\. The uncertainties are the authors' estimates \('the computed alpha and gamma values are estimated to be accurate to within a few percent', abstract\); their level is not stated\. NEON \(Table IV, 'Taken from Ref\. 3 \(MP2 result is from this work\)', and the best estimate 119 \+\- 4\)\: Ref\. 3 is Taylor, Lee, Rice and Almlof, Chem\. Phys\. Lett\. 163, 359 \(1989\), whose neon values were later revised by an erratum, Chem\. Phys\. Lett\. 189, 197 \(1992\) \(cited by rice\_1992, Ref\. 2, and by Shelton and Rice 1994, Ref\. 110\)\: the corrected CCSD\(T\) value in the same basis is 111\.0 and the best estimate 110 \+\- 3 \(rice\_1992\_neon, Table 1 and p\. 7 of the manuscript\)\. The Table IV rows from Ref\. 3 and the best estimate 119 \+\- 4 are therefore kept but EXCLUDED; the MP2 row \(110\.8, this paper's\) agrees with the revised work \(110\.7\) and is kept\. RATIOS \(Table VI\)\: gamma/gamma\_He theory 2\.73 \(2\.76\), 28\.0 \(28\.3\), 64\.2 \(65\.0\), 161 \(163\) for Ne, Ar, Kr, Xe \(in parentheses relative to 43\.104\) and gamma/gamma\_Ar theory 2\.30 \(Kr\), 5\.75 \(Xe\)\: quotients of the tabulated gammas \(checked\: 119/43\.6 = 2\.73, 1220/43\.104 = 28\.3, 2810/1220 = 2\.30, 7030/1220 = 5\.76\), not recorded as datasets\. The experimental ratios 2\.76, 2\.34, 27\.1, 25\.5, 60\.3, 160 \(He\) and 2\.23, 5\.90 \(Ar\) are the reproduced gammas over 43\.104 or over 1167 \(2600/1167 = 2\.23, 6888/1167 = 5\.90\)\: not recorded either\. The text adds \(p\. 4978\)\: 'At the lowest frequency for which experimental measurements were made, the ratio gamma\_Ar \: gamma\_He is 27\.84 \+\- 0\.16\. Extrapolation to zero frequency reduces this ratio by 3 % to 27\.07' \(Shelton 1990\)\. REPRODUCED EXPERIMENTAL VALUES \(Table VI 'gamma expt\.'\)\: footnote d, Shelton, Phys\. Rev\. A 42, 2578 \(1990\) = shelton\_1990 \(Ne 119 \+\- 2, later revised by Shelton to 108 \+\- 2, see rice\_1992\_neon; Ar 1167 \+\- 6; Kr 2600; Xe 6888\); footnote f, Buckingham and Dunmur, Trans\. Faraday Soc\. 64, 1987 \(1968\) as printed \(the library's buckingham\_1968 is Trans\. Faraday Soc\. 64, 1776 \(1968\), 'Kerr effect in inert gases and sulphur hexafluoride', which rice\_1992\_neon cites as 64, 1776\: the page 1987 is a misprint of the reference, probably\), Ne 101 \+\- 8, a dc Kerr value at 632\.8 nm \(rice\_1992, p\. 7586\), not a static value; footnote g, Mizrahi and Shelton, Phys\. Rev\. Lett\. 55, 696 \(1985\) = mizrahi\_1985\_arn2o2, Ar 1101 \+\- 8\. The text also quotes Shelton's earlier static Ar estimate 1108 \(Ref\. 20\) revised to 1167 \+\- 6 \(p\. 4975\)\. Not extracted\: the alpha columns \(linear data, for the linear phase\: SCF, MP2, CCSD, CCSD\(T\) and best estimates He 1\.384, Ne 2\.63 \+\- 0\.03 in Table VI but 2\.69 \+\- 0\.03 in the text \(p\. 4977\), Ar 11\.2 \+\- 0\.1 \(text 11\.17 \+\- 0\.05\), Kr 17\.0 \+\- 0\.2, Xe 27\.4 \+\- 0\.5 \(text 27\.4 \+\- 0\.8\); the Kumar and Meath experimental alphas\)\. **Recorded bibliographic identity status:** VALIDATED\_WITH\_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents. Datasets -------- rice\_1991/methods\_He ~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "methods_He", "material": "He", "file": "He/rice_1991__methods_He.csv", "table": "tbl_39e1e26d258b", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table V\: static gamma by basis set \(ANO bases A, B, C of the footnotes, with diffuse sets\) and method; row id '\ \'\. CCSD is full CI for two electrons \(p\. 4977\)\. Valence correlation unless marked\. rice\_1991/methods\_Ne ~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "methods_Ne", "material": "Ne", "file": "Ne/rice_1991__methods_Ne.csv", "table": "tbl_3fc8a4dd7268", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table IV, MP2 in basis B \+ \(3s3p2d 3f\)\: 'MP2 result is from this work' \(footnote a\)\. Static gamma; row id '\ \'\. rice\_1991/methods\_taylor\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "methods_taylor_Ne", "material": "Ne", "file": "Ne/rice_1991__methods_taylor_Ne.csv", "table": "tbl_3fc8a4dd7268", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "excluded", "reproduced_from": [ "P. R. Taylor, T. J. Lee, J. E. Rice and J. Almlof, Chem. Phys. Lett. 163, 359 (1989), before its erratum Chem. Phys. Lett. 189, 197 (1992)" ], "parameters": { "process": "static", "convention": "T", "part": "electronic" } } EXCLUDED\. Table IV rows 'Taken from Ref\. 3' \(Taylor et al\., Chem\. Phys\. Lett\. 163, 359 \(1989\)\), revised by that paper's erratum \(Chem\. Phys\. Lett\. 189, 197 \(1992\)\)\: e\.g\. CCSD\(T\) 118\.3 here against 111\.0 in the same basis after the revision \(rice\_1992\_neon\)\. Rows ' \[core\]'\: 10 electrons correlated\. rice\_1991/methods\_Ar ~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "methods_Ar", "material": "Ar", "file": "Ar/rice_1991__methods_Ar.csv", "table": "tbl_6788c2ece063", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table I\: static gamma by basis set \(ANO bases A, B, C of the footnotes, with diffuse sets\) and method; row id '\ \'\. Rows ' \[core\]'\: 16 electrons correlated \(L shell\)\. Valence correlation unless marked\. rice\_1991/methods\_Kr ~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "methods_Kr", "material": "Kr", "file": "Kr/rice_1991__methods_Kr.csv", "table": "tbl_7b5b5d1dda56", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table II\: static gamma by basis set \(ANO bases A, B, C of the footnotes, with diffuse sets\) and method; row id '\ \'\. Rows ' \[core\]'\: 26 electrons correlated; ' \[relativistic\]'\: SCF with the first\-order mass\-velocity \+ Darwin correction \(compare the plain SCF row 2260\)\. Valence correlation unless marked\. rice\_1991/methods\_Xe ~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "methods_Xe", "material": "Xe", "file": "Xe/rice_1991__methods_Xe.csv", "table": "tbl_d0c6f1d5dee5", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table III\: static gamma by basis set \(ANO bases A, B, C of the footnotes, with diffuse sets\) and method; row id '\ \'\. Rows ' \[core\]'\: 26 electrons correlated; ' \[relativistic\]'\: SCF with the first\-order mass\-velocity \+ Darwin correction \(compare 5870\)\. Valence correlation unless marked\. rice\_1991/best\_He ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "best_He", "material": "He", "file": "He/rice_1991__best_He.csv", "table": "tbl_ff5895bcf9bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table VI 'gamma^a theory'\: the best estimate 43\.6 \(CCSD = full CI, basis B \+ \(3s2p2d 2f\)\); no uncertainty printed\. Superseded by bishop\_1989 \(43\.104\), which the authors quote\. rice\_1991/best\_Ne ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "best_Ne", "material": "Ne", "file": "Ne/rice_1991__best_Ne.csv", "table": "tbl_ff5895bcf9bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "excluded", "reproduced_from": [ "P. R. Taylor, T. J. Lee, J. E. Rice and J. Almlof, Chem. Phys. Lett. 163, 359 (1989), before its erratum Chem. Phys. Lett. 189, 197 (1992)" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "static", "convention": "T", "part": "electronic" } } EXCLUDED\. Table VI best estimate 119 \(\+\- 4\) from Ref\. 3 before its erratum; revised to 110 \+\- 3 \(rice\_1992\_neon\)\. rice\_1991/best\_Ar ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "best_Ar", "material": "Ar", "file": "Ar/rice_1991__best_Ar.csv", "table": "tbl_ff5895bcf9bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table VI 'gamma^a theory' best estimate 1220 \(\+\- 30\)\: valence CCSD\(T\) 1234 with basis and triples additivity, core correlation \-12 by CCSD \(uncertainty 12\), p\. 4975\. Uncertainty\: the authors' estimate, level not stated\. rice\_1991/best\_Kr ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "best_Kr", "material": "Kr", "file": "Kr/rice_1991__best_Kr.csv", "table": "tbl_ff5895bcf9bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table VI 'gamma^a theory' best estimate 2810 \(\+\- 90\), p\. 4976\. Uncertainty\: the authors' estimate, level not stated\. rice\_1991/best\_Xe ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "best_Xe", "material": "Xe", "file": "Xe/rice_1991__best_Xe.csv", "table": "tbl_ff5895bcf9bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table VI 'gamma^a theory' best estimate 7030 \(\+\- 200\); the text's final value is 7020 \+\- 200 including the \-10 a\.u\. relativistic correction \(p\. 4977\)\: see the source notes\. Uncertainty\: the authors' estimate, level not stated\. rice\_1991/expt\_Ne ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_Ne", "material": "Ne", "file": "Ne/rice_1991__expt_Ne.csv", "table": "tbl_ff5895bcf9bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "shelton_1990" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table VI 'gamma expt\.', footnote d \(Shelton, Phys\. Rev\. A 42, 2578 \(1990\)\)\: the static value extrapolated from ESHG, 119 \+\- 2, later revised by Shelton to 108 \+\- 2 \(rice\_1992\_neon\)\. rice\_1991/expt\_dc\_kerr\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_dc_kerr_Ne", "material": "Ne", "file": "Ne/rice_1991__expt_dc_kerr_Ne.csv", "table": "tbl_ff5895bcf9bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "buckingham_1968" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "dc_kerr", "convention": "T", "part": "electronic", "component": "K" } } Table VI 'gamma expt\.', footnote f \(Buckingham and Dunmur 1968\)\: 101 \+\- 8, a dc Kerr gamma^K at 632\.8 nm \(the wavelength and process from rice\_1992, p\. 7586, and rice\_1992\_neon; Table VI lists it beside the static values\)\. rice\_1991/expt\_Ar ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_Ar", "material": "Ar", "file": "Ar/rice_1991__expt_Ar.csv", "table": "tbl_ff5895bcf9bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "shelton_1990", "mizrahi_1985_arn2o2" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table VI 'gamma expt\.'\: row 'Ar^d' 1167 \+\- 6 \(Shelton 1990, static extrapolation of ESHG\), row 'Ar^g' 1101 \+\- 8 \(Mizrahi and Shelton 1985\)\. rice\_1991/expt\_Kr ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_Kr", "material": "Kr", "file": "Kr/rice_1991__expt_Kr.csv", "table": "tbl_ff5895bcf9bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "shelton_1990" ], "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table VI 'gamma expt\.', footnote d\: 2600 \(Shelton 1990\), no uncertainty printed\. rice\_1991/expt\_Xe ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_Xe", "material": "Xe", "file": "Xe/rice_1991__expt_Xe.csv", "table": "tbl_ff5895bcf9bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "shelton_1990" ], "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table VI 'gamma expt\.', footnote d\: 6888 \(Shelton 1990\), no uncertainty printed\. 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.