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 · Catalogue · 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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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 review register for the checks and decisions.