tarazkar_2014 ============= M\. Tarazkar, D\. A\. Romanov and R\. J\. Levis, "High\-order nonlinear refractive indices for He, Ne, Kr, and Xe atoms", Phys\. Rev\. A 90, 062514 \(2014\) `Source record `__ · :doc:`Catalogue ` · :doc:`Review register ` DOI: `10\.1103/physreva\.90\.062514 `__ **Source kind:** theory **Recorded technique:** CCSD cubic response \(DALTON\) for the static, dc Kerr, ESHG and DFWM second\-order hyperpolarizability gamma^\(2\) \(conventional gamma\) of He, Ne, Kr, Xe, computed as functions of an auxiliary static field F0 \(1e\-3 to 1e\-2 a\.u\.\) and fitted by quadratic polynomials in F0 to extract the fourth\-order \(fifth\-order response\) gamma^\(4\); t\-aug\-cc\-pV5Z \(He, Ne, Kr\) and x\-aug\-cc\-pVQZ\-pp with relativistic pseudopotential \(Xe\) basis sets\. **Materials in structured entries:** Xe **Dataset quantities:** hyperpolarizability **Contents:** 5 datasets; 0 formulas. Curation notes -------------- Pages\: article 062514, pdf pages 1\-10 = pages 062514\-1 to \-10\. NOTATION AND CONVENTION \(Eqs\. 1, 3, pp\. 062514\-2\)\: the induced dipole mu = mu0 \+ alpha F \+ \(1/2\!\) beta F F \+ \(1/3\!\) gamma^\(2\) F F F \+ \(1/4\!\) gamma^\(3\) \.\.\. \+ \(1/5\!\) gamma^\(4\) F^5; with F = F0 \+ F\_w cos wt the terms are \(1/6\) gamma^\(2\)\(0;0,0,0\) F0^3, \(1/2\) gamma^\(2\)\(\-w; w, 0, 0\) F\_w F0 F0 cos wt, \(1/8\) gamma^\(2\)\(\-w; w, \-w, w\) F\_w^3 cos wt, \(1/4\) gamma^\(2\)\(\-2w; w, w, 0\) F\_w^2 F0 cos 2wt, \(1/24\) gamma^\(2\)\(\-3w; w, w, w\) F\_w^3 cos 3wt\: the Taylor\-series \(T\) convention\. Their 'second\-order hyperpolarizability gamma^\(2\)' is the conventional gamma; 'fourth\-order gamma^\(4\)' is the fifth\-order response epsilon\. 'the optical Kerr effect is related to gamma^\(2\)\(\-w; w, \-w, w\)' \(DFWM, process kerr\)\. For atoms gamma\_par = gamma\_zzzz \(Eq\. 5\)\. DATASETS\: Table II \(pdf page 6\), Xe CCSD gamma at 800 nm \(static, dc Kerr, ESHG, DFWM\) in aug\-, d\-aug\-, t\-aug\-, q\-aug\-cc\-pVQZ\-pp\: 'the q\-aug\-cc\-pVQZ\-pp basis set significantly improves the convergence' \(p\. 062514\-5\); rows 'a' 6888 \(Ref\. 33, Shelton 1990\) and 'b' 7030 \+\- 200 \(Ref\. 31, Rice et al\. 1991\) are quoted static values \(reproduced\)\. 800 nm is recorded as a vacuum wavelength \(not stated\)\. HIGHER ORDER \(notes only\)\: Tables I, III, IV give the fourth\-order gamma^\(4\) \(in 10^4 a\.u\.; 1 a\.u\. = 2\.358106793e\-88 C^6 m^6 J^\-5\) for He, Ne, Kr, Xe, static and at 800 nm \(dc Kerr, ESHG, DFWM\), 'within 4 %' fit uncertainty; the degenerate six\-wave mixing coefficient from Eq\. \(14\), gamma^\(4\)\_DSWM = 3 gamma^\(4\)\_DFWM \- 3 gamma^\(4\)\_dcKerr \+ gamma^\(4\)\_static, derived from Bishop and De Kee's W2/W4 expansion \(bishop\_1996; Eqs\. 12a\-d, 13a\-c\); and n4 \(cm^4/W^2\) = 4\.02 x 10^\-40 gamma^\(4\)\_DSWM \(a\.u\.\) \(Eq\. 15, density not stated\)\. 'At 800 nm, the values for n4 vary from 6\.7 x 10^\-12 \(for helium\) to 2\.2 x 10^\-8 cm^4/TW^2 \(for xenon\)' and n4 is POSITIVE for all the noble gases at 250\-2000 nm \(p\. 062514\-8\)\: a theoretical refutation of the negative higher\-order Kerr terms of Loriot et al\. \(2009\); the observed saturation is attributed to plasma and ionization\-grating coupling\. Table III \(Xe gamma^\(4\)\) and Table IV \(dispersion of gamma^\(4\) for all four gases\) are garbled in the library's cells \(not needed\)\. The three\-photon absorption edges quoted\: He 151, Ne 172, Ar 236, Kr 265, Xe 306 nm \(p\. 062514\-8\)\. **Recorded bibliographic identity status:** VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents. Datasets -------- tarazkar\_2014/static ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static", "material": "Xe", "file": "Xe/tarazkar_2014__static.csv", "table": "tbl_6edfad81b32e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table II 'Static'\: CCSD gamma of Xe \(= gamma\_zzzz\) by basis \(row ids\); pseudopotential basis sets \(scalar relativity through the pseudopotential\), valence correlation\. tarazkar\_2014/dc\_kerr ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "dc_kerr", "material": "Xe", "file": "Xe/tarazkar_2014__dc_kerr.csv", "table": "tbl_6edfad81b32e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "parameters": { "process": "dc_kerr", "convention": "T", "part": "electronic", "component": "parallel" } } Table II 'dc Kerr'\: CCSD gamma\(\-w; w, 0, 0\) of Xe at 800 nm by basis \(gamma\_zzzz, the parallel component; not gamma\_K\)\. tarazkar\_2014/eshg ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "eshg", "material": "Xe", "file": "Xe/tarazkar_2014__eshg.csv", "table": "tbl_6edfad81b32e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table II 'ESHG'\: CCSD gamma\(\-2w; w, w, 0\) of Xe at 800 nm by basis\. tarazkar\_2014/kerr ~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "kerr", "material": "Xe", "file": "Xe/tarazkar_2014__kerr.csv", "table": "tbl_6edfad81b32e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "check", "parameters": { "process": "kerr", "convention": "T", "part": "electronic", "component": "parallel" } } Table II 'DFWM'\: CCSD gamma\(\-w; w, \-w, w\) of Xe at 800 nm by basis, the Kerr \(SPM\) coefficient; q\-aug\-cc\-pVQZ\-pp 7871 a\.u\. tarazkar\_2014/quoted\_static ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "quoted_static", "material": "Xe", "file": "Xe/tarazkar_2014__quoted_static.csv", "table": "tbl_6edfad81b32e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "nm", "use": "reproduced", "reproduced_from": [ "shelton_1990", "rice_1991" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "static", "convention": "T", "part": "electronic" } } Table II rows 'a' \(Ref\. 33, Shelton 1990\: 6888, the ESHG static extrapolation\) and 'b' \(Ref\. 31, Rice et al\. 1991\: 7030 \+\- 200, CCSD\(T\) best estimate\)\. 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.