sekino_1993 =========== H\. Sekino and R\. J\. Bartlett, "Molecular hyperpolarizabilities", J\. Chem\. Phys\. 98, 3022 \(1993\) `Source record `__ · :doc:`Catalogue ` · :doc:`Review register ` DOI: `10\.1063/1\.464129 `__ **Source kind:** theory **Recorded technique:** Static alpha, beta, gamma by SCF \(analytic TDHF at w = 0\), MBPT\(2\), CCSD and CCSD\(T\) \(ACES II; analytic dipole in finite fields of 0\.005 a\.u\. and numerical differentiation, or energy derivatives\), in Sadlej's polarizability\-consistent \(POL\) basis \('basis 1'\), with a diffuse d set on H \('basis 2'\); frequency dependence by analytic time\-dependent Hartree\-Fock \(TDHF\) at the ruby frequency w = 0\.0656 a\.u\., the correlated dynamic values scaled by the TDHF percentage dispersion; experimental equilibrium geometries \(Table I\), no vibrational corrections \(pp\. 3023\-3024\)\. **Materials in structured entries:** CO, CO2, H2, N2 **Dataset quantities:** hyperpolarizability **Contents:** 47 datasets; 0 formulas. Curation notes -------------- Identity\: pdf page 1 is the publisher's cover; journal pages 3022\-3037 = pdf pages 2\-17 \(page = pdf page \+ 3020\)\. Curated species\: CO2 \(Table II\), N2 \(III\), H2 \(IV\), CO \(VII\); C2H4, HF, H2O, NH3, H2S are skipped\. The text rendering of the library is poor in the footnotes; they were read on the rendered page image \(pdf page 4\)\. DEFINITIONS \(p\. 3022\)\: 'In the static case this expansion becomes E\(F\) = E0 \- mu\_i F\_i \- \(1/2\) alpha\_ij F\_i F\_j \- \(1/3\!\) beta\_ijk F\_i F\_j F\_k \- \(1/4\!\) gamma\_ijkl F\_i F\_j F\_k F\_l \+ \.\.\.'\: the T convention\. gamma\_par = \(gamma\_iijj \+ gamma\_ijij \+ gamma\_ijji\)/15 \(Table II footnote e\)\. Processes \(footnotes h\-k\)\: THG gamma\(\-3w; w, w, w\); dc\-SHG gamma\(\-2w; w, w, 0\) \(eshg\); IDRI 'intensity dependent refractive index, gamma\(\-w; w, w, \-w\)' \(kerr\); EOKE 'electro\-optic Kerr effect, gamma\(\-w; w, 0, 0\)' \(dc\_kerr; 'dc\-OR, gamma\(0; w, \-w, 0\) is numerically the same as EOKE after averaging'\)\. All dynamic values are gamma\_par \(the isotropic parallel average\), component 'parallel', not the dc Kerr gamma\_K\. Footnote b\: 'frequency dependent polarizabilities are evaluated at w = 0\.0656 a\.u\. = 6443 A' \(image checked; 0\.0656 a\.u\. is 6946 A, so '6443' is a misprint; the wavelength column holds 0\.0656 hartree\)\. Footnote g\: 'Correlated frequency dependent values are estimated by gamma\_par CORR\(w\) = \(gamma\_par TDHF\(w\) / gamma\_par SCF\(0\)\) x gamma\_par CORR\(0\)'\. Atomic units\. Part electronic \(clamped nuclei at the experimental geometry; for H2 R = 1\.4 a0\)\. ESU CONVERSION \(Table II footnote l, Table XVII\)\: 'Since chi\_par^\(3\) = gamma\_par/6 conversion factor is \(1/6\) x 5\.037 x 10^\-40 esu/molecule/a\.u\. = 8\.395 x 10^\-41 esu/molecule/a\.u\.'\: Ward's per\-molecule chi^\(3\) is gamma\_T/6\. Table XVII \(p\. 3033\) lists chi^\(3\) = gamma\_par^dc\-SHG / 6 in 10^\-39 esu/molecule\: conversions of the dc\-SHG rows \(checked\: CO2 experiment 111\.9 \+\- 1\.3 \-\> 1333 a\.u\., Table II 1332 \+\- 15; N2 86\.6 \-\> 1032, 1030; CO 144\.0 \-\> 1715, 1720; H2 exact 60\.5 \-\> 721\); not recorded again\. Table XVIII \(static gamma\_par, CCSD\(T\) against CCSD\+T\(CCSD\), two figures\: CO2 1100/1200, N2 1000/1000, CO 1600/1600\) and the HF discussion \(Table XIX\) are not recorded\. DATASETS\: for each gas, \\_\ with rows the methods scf\_tdhf, mbpt2, ccsd, ccsd\_t \(H2\: scf\_tdhf, mbpt2, ccsd for basis1 \[3s2p\] and basis2 \[3s2p1d\]; CCSD is full CI for H2\)\: static\_xxxx, static\_zzzz, static\_xxzz \(the library's cells print 'gamma\_xxxz', the images gamma\_xxzz\), static\_par, thg, eshg, kerr, dc\_kerr\. The accuracy claimed\: 'agreement to about 10 %' with gas\-phase experiment for H2, N2, CO2, C2H4 and CO \(abstract\)\. Values are printed to two or three significant figures \(e\.g\. 1300\.0\)\. H2 'EXACT' COLUMN \(Table IV footnote b\: 'evaluated by the formulas in the footnotes c\-e in Table II using the pure electronic values from Ref\. 48', Bishop, Pipin and Cybulski 1991 = bishop\_1991, and earlier Bishop papers\)\: at R = 1\.4 a0, not vibrationally averaged\: static components 575\.9, 682\.5, 211\.9 \(bishop\_1991 Table IV, R = 1\.4\), gamma\_par 613\.2 \(= \(8 x 575\.9 \+ 3 x 682\.5 \+ 12 x 211\.9\)/15 = 613\.17, checked\), THG 858\.0 \(footnote f\), dc\-SHG 721\.0, EOKE 646\.0\: reproduced datasets exact\_\*\. The text \(p\. 3025\)\: 'After averaging over the vibrational zero\-point wave function the exact gamma\_par becomes 682\.7 a\.u\. at the static limit and 811\.6 a\.u\. at lambda = 694\.3 nm for dc\-SHG', with the pure vibrational \+183\.7 \(static\) and \-13\.5 \(694\.3 nm\), totals 866\.4 and 798\.1 \(these are bishop\_1991's values\)\. EXPERIMENTAL COLUMN \(reproduced, datasets expt\_\\_\\)\: CO2 THG 1860 \+\- 270 \(footnote l, Ref\. 5\: Ward and Elliott, J\. Chem\. Phys\. 69, 5438 \(1978\), not in the library\), dc\-SHG 1332 \+\- 15 \(m, Ref\. 4\: Ward and Miller, Phys\. Rev\. A 19, 826 \(1979\) = ward\_1979\); N2 THG 1270\.0 and dc\-SHG 1030 \+\- 12 \(d, Ref\. 4, ward\_1979; a THG value from the ESHG paper is odd\: ward\_1979 to be checked\); CO dc\-SHG 1720 \+\- 48 \(e, Ref\. 4, ward\_1979\); H2 THG 950 \+\- 140 and dc\-SHG 801 \+\- 4\.5 \(e\: 'from D\. P\. Shelton, Phys\. Rev\. A 42, 2578 \(1990\), and include vibrational effects'\), EOKE 560 \+\- 60 \(the library reads its footnote as c, Newell and Baird, a polarizability paper; the image is unclear; source uncertain\)\. Experimental values are totals \(electronic \+ vibrational, and for the Kerr effect possibly more\), placed at w = 0\.0656 a\.u\. \(the ruby line, 694\.3 nm\)\. **Recorded bibliographic identity status:** VALIDATED\_WITH\_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents. Datasets -------- sekino\_1993/static\_xxxx\_CO2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_xxxx_CO2", "material": "CO2", "file": "CO2/sekino_1993__static_xxxx_CO2.csv", "table": "tbl_b4418052253e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "xxxx" } } Table II, static gamma\_xxxx \(z the molecular axis\); rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_zzzz\_CO2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_zzzz_CO2", "material": "CO2", "file": "CO2/sekino_1993__static_zzzz_CO2.csv", "table": "tbl_b4418052253e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "zzzz" } } Table II, static gamma\_zzzz; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_xxzz\_CO2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_xxzz_CO2", "material": "CO2", "file": "CO2/sekino_1993__static_xxzz_CO2.csv", "table": "tbl_b4418052253e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "xxzz" } } Table II, static gamma\_xxzz \(printed 'gamma\_xxxz' in the library's cells\); rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_par\_CO2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_par_CO2", "material": "CO2", "file": "CO2/sekino_1993__static_par_CO2.csv", "table": "tbl_b4418052253e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "parallel" } } Table II, static gamma\_par = \(gamma\_iijj \+ gamma\_ijij \+ gamma\_ijji\)/15; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/thg\_CO2 ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "thg_CO2", "material": "CO2", "file": "CO2/sekino_1993__thg_CO2.csv", "table": "tbl_b4418052253e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "thg", "convention": "T", "part": "electronic", "component": "parallel" } } Table II, THG gamma\_par\(\-3w; w, w, w\) at w = 0\.0656 a\.u\.; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/eshg\_CO2 ~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "eshg_CO2", "material": "CO2", "file": "CO2/sekino_1993__eshg_CO2.csv", "table": "tbl_b4418052253e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table II, dc\-SHG gamma\_par\(\-2w; w, w, 0\) at w = 0\.0656 a\.u\.; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/kerr\_CO2 ~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "kerr_CO2", "material": "CO2", "file": "CO2/sekino_1993__kerr_CO2.csv", "table": "tbl_b4418052253e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "kerr", "convention": "T", "part": "electronic", "component": "parallel" } } Table II, IDRI gamma\_par\(\-w; w, w, \-w\) at w = 0\.0656 a\.u\.; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/dc\_kerr\_CO2 ~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "dc_kerr_CO2", "material": "CO2", "file": "CO2/sekino_1993__dc_kerr_CO2.csv", "table": "tbl_b4418052253e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "dc_kerr", "convention": "T", "part": "electronic", "component": "parallel" } } Table II, EOKE gamma\_par\(\-w; w, 0, 0\) at w = 0\.0656 a\.u\. \(the isotropic parallel average, not gamma\_K\); rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_xxxx\_N2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_xxxx_N2", "material": "N2", "file": "N2/sekino_1993__static_xxxx_N2.csv", "table": "tbl_bb8355cdb8fd", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "xxxx" } } Table III, static gamma\_xxxx \(z the molecular axis\); rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_zzzz\_N2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_zzzz_N2", "material": "N2", "file": "N2/sekino_1993__static_zzzz_N2.csv", "table": "tbl_bb8355cdb8fd", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "zzzz" } } Table III, static gamma\_zzzz; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_xxzz\_N2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_xxzz_N2", "material": "N2", "file": "N2/sekino_1993__static_xxzz_N2.csv", "table": "tbl_bb8355cdb8fd", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "xxzz" } } Table III, static gamma\_xxzz \(printed 'gamma\_xxxz' in the library's cells\); rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_par\_N2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_par_N2", "material": "N2", "file": "N2/sekino_1993__static_par_N2.csv", "table": "tbl_bb8355cdb8fd", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "parallel" } } Table III, static gamma\_par = \(gamma\_iijj \+ gamma\_ijij \+ gamma\_ijji\)/15; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/thg\_N2 ~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "thg_N2", "material": "N2", "file": "N2/sekino_1993__thg_N2.csv", "table": "tbl_bb8355cdb8fd", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "thg", "convention": "T", "part": "electronic", "component": "parallel" } } Table III, THG gamma\_par\(\-3w; w, w, w\) at w = 0\.0656 a\.u\.; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/eshg\_N2 ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "eshg_N2", "material": "N2", "file": "N2/sekino_1993__eshg_N2.csv", "table": "tbl_bb8355cdb8fd", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table III, dc\-SHG gamma\_par\(\-2w; w, w, 0\) at w = 0\.0656 a\.u\.; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/kerr\_N2 ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "kerr_N2", "material": "N2", "file": "N2/sekino_1993__kerr_N2.csv", "table": "tbl_bb8355cdb8fd", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "kerr", "convention": "T", "part": "electronic", "component": "parallel" } } Table III, IDRI gamma\_par\(\-w; w, w, \-w\) at w = 0\.0656 a\.u\.; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/dc\_kerr\_N2 ~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "dc_kerr_N2", "material": "N2", "file": "N2/sekino_1993__dc_kerr_N2.csv", "table": "tbl_bb8355cdb8fd", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "dc_kerr", "convention": "T", "part": "electronic", "component": "parallel" } } Table III, EOKE gamma\_par\(\-w; w, 0, 0\) at w = 0\.0656 a\.u\. \(the isotropic parallel average, not gamma\_K\); rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_xxxx\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_xxxx_H2", "material": "H2", "file": "H2/sekino_1993__static_xxxx_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "xxxx" } } Table IV, static gamma\_xxxx \(z the molecular axis\); rows scf\_tdhf, mbpt2, ccsd for basis1 \[3s2p\] and basis2 \[3s2p1d\] \(footnote a\); CCSD is full CI for H2\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_zzzz\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_zzzz_H2", "material": "H2", "file": "H2/sekino_1993__static_zzzz_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "zzzz" } } Table IV, static gamma\_zzzz; rows scf\_tdhf, mbpt2, ccsd for basis1 \[3s2p\] and basis2 \[3s2p1d\] \(footnote a\); CCSD is full CI for H2\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_xxzz\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_xxzz_H2", "material": "H2", "file": "H2/sekino_1993__static_xxzz_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "xxzz" } } Table IV, static gamma\_xxzz \(printed 'gamma\_xxxz' in the library's cells\); rows scf\_tdhf, mbpt2, ccsd for basis1 \[3s2p\] and basis2 \[3s2p1d\] \(footnote a\); CCSD is full CI for H2\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_par\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_par_H2", "material": "H2", "file": "H2/sekino_1993__static_par_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "parallel" } } Table IV, static gamma\_par = \(gamma\_iijj \+ gamma\_ijij \+ gamma\_ijji\)/15; rows scf\_tdhf, mbpt2, ccsd for basis1 \[3s2p\] and basis2 \[3s2p1d\] \(footnote a\); CCSD is full CI for H2\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/thg\_H2 ~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "thg_H2", "material": "H2", "file": "H2/sekino_1993__thg_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "thg", "convention": "T", "part": "electronic", "component": "parallel" } } Table IV, THG gamma\_par\(\-3w; w, w, w\) at w = 0\.0656 a\.u\.; rows scf\_tdhf, mbpt2, ccsd for basis1 \[3s2p\] and basis2 \[3s2p1d\] \(footnote a\); CCSD is full CI for H2\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/eshg\_H2 ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "eshg_H2", "material": "H2", "file": "H2/sekino_1993__eshg_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table IV, dc\-SHG gamma\_par\(\-2w; w, w, 0\) at w = 0\.0656 a\.u\.; rows scf\_tdhf, mbpt2, ccsd for basis1 \[3s2p\] and basis2 \[3s2p1d\] \(footnote a\); CCSD is full CI for H2\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/kerr\_H2 ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "kerr_H2", "material": "H2", "file": "H2/sekino_1993__kerr_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "kerr", "convention": "T", "part": "electronic", "component": "parallel" } } Table IV, IDRI gamma\_par\(\-w; w, w, \-w\) at w = 0\.0656 a\.u\.; rows scf\_tdhf, mbpt2, ccsd for basis1 \[3s2p\] and basis2 \[3s2p1d\] \(footnote a\); CCSD is full CI for H2\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/dc\_kerr\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "dc_kerr_H2", "material": "H2", "file": "H2/sekino_1993__dc_kerr_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "dc_kerr", "convention": "T", "part": "electronic", "component": "parallel" } } Table IV, EOKE gamma\_par\(\-w; w, 0, 0\) at w = 0\.0656 a\.u\. \(the isotropic parallel average, not gamma\_K\); rows scf\_tdhf, mbpt2, ccsd for basis1 \[3s2p\] and basis2 \[3s2p1d\] \(footnote a\); CCSD is full CI for H2\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_xxxx\_CO ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_xxxx_CO", "material": "CO", "file": "CO/sekino_1993__static_xxxx_CO.csv", "table": "tbl_e455f4ab1704", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "xxxx" } } Table VII, static gamma\_xxxx \(z the molecular axis\); rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_zzzz\_CO ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_zzzz_CO", "material": "CO", "file": "CO/sekino_1993__static_zzzz_CO.csv", "table": "tbl_e455f4ab1704", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "zzzz" } } Table VII, static gamma\_zzzz; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_xxzz\_CO ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_xxzz_CO", "material": "CO", "file": "CO/sekino_1993__static_xxzz_CO.csv", "table": "tbl_e455f4ab1704", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "xxzz" } } Table VII, static gamma\_xxzz \(printed 'gamma\_xxxz' in the library's cells\); rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/static\_par\_CO ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_par_CO", "material": "CO", "file": "CO/sekino_1993__static_par_CO.csv", "table": "tbl_e455f4ab1704", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "parallel" } } Table VII, static gamma\_par = \(gamma\_iijj \+ gamma\_ijij \+ gamma\_ijji\)/15; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/thg\_CO ~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "thg_CO", "material": "CO", "file": "CO/sekino_1993__thg_CO.csv", "table": "tbl_e455f4ab1704", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "thg", "convention": "T", "part": "electronic", "component": "parallel" } } Table VII, THG gamma\_par\(\-3w; w, w, w\) at w = 0\.0656 a\.u\.; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/eshg\_CO ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "eshg_CO", "material": "CO", "file": "CO/sekino_1993__eshg_CO.csv", "table": "tbl_e455f4ab1704", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table VII, dc\-SHG gamma\_par\(\-2w; w, w, 0\) at w = 0\.0656 a\.u\.; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/kerr\_CO ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "kerr_CO", "material": "CO", "file": "CO/sekino_1993__kerr_CO.csv", "table": "tbl_e455f4ab1704", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "kerr", "convention": "T", "part": "electronic", "component": "parallel" } } Table VII, IDRI gamma\_par\(\-w; w, w, \-w\) at w = 0\.0656 a\.u\.; rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/dc\_kerr\_CO ~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "dc_kerr_CO", "material": "CO", "file": "CO/sekino_1993__dc_kerr_CO.csv", "table": "tbl_e455f4ab1704", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check", "parameters": { "process": "dc_kerr", "convention": "T", "part": "electronic", "component": "parallel" } } Table VII, EOKE gamma\_par\(\-w; w, 0, 0\) at w = 0\.0656 a\.u\. \(the isotropic parallel average, not gamma\_K\); rows scf\_tdhf, mbpt2, ccsd, ccsd\_t\. Correlated values = static correlated x TDHF percentage dispersion \(footnote g\)\. Electronic, experimental geometry, no vibrational correction\. sekino\_1993/exact\_static\_xxxx\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "exact_static_xxxx_H2", "material": "H2", "file": "H2/sekino_1993__exact_static_xxxx_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "bishop_1991", "D. M. Bishop and B. Lam, J. Chem. Phys. 89, 1571 (1988)", "bishop_1990b" ], "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "xxxx" } } Table IV 'Exact' \(footnote b\)\: Bishop et al\.'s pure electronic H2 values at R = 1\.4 a0 \(Ref\. 48\), combined with the Table II formulas\. Not vibrationally averaged\. sekino\_1993/exact\_static\_zzzz\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "exact_static_zzzz_H2", "material": "H2", "file": "H2/sekino_1993__exact_static_zzzz_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "bishop_1991", "D. M. Bishop and B. Lam, J. Chem. Phys. 89, 1571 (1988)", "bishop_1990b" ], "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "zzzz" } } Table IV 'Exact' \(footnote b\)\: Bishop et al\.'s pure electronic H2 values at R = 1\.4 a0 \(Ref\. 48\), combined with the Table II formulas\. Not vibrationally averaged\. sekino\_1993/exact\_static\_xxzz\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "exact_static_xxzz_H2", "material": "H2", "file": "H2/sekino_1993__exact_static_xxzz_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "bishop_1991", "D. M. Bishop and B. Lam, J. Chem. Phys. 89, 1571 (1988)", "bishop_1990b" ], "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "xxzz" } } Table IV 'Exact' \(footnote b\)\: Bishop et al\.'s pure electronic H2 values at R = 1\.4 a0 \(Ref\. 48\), combined with the Table II formulas\. Not vibrationally averaged\. sekino\_1993/exact\_static\_par\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "exact_static_par_H2", "material": "H2", "file": "H2/sekino_1993__exact_static_par_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "bishop_1991", "D. M. Bishop and B. Lam, J. Chem. Phys. 89, 1571 (1988)", "bishop_1990b" ], "parameters": { "process": "static", "convention": "T", "part": "electronic", "component": "parallel" } } Table IV 'Exact' \(footnote b\)\: Bishop et al\.'s pure electronic H2 values at R = 1\.4 a0 \(Ref\. 48\), combined with the Table II formulas\. Not vibrationally averaged\. sekino\_1993/exact\_thg\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "exact_thg_H2", "material": "H2", "file": "H2/sekino_1993__exact_thg_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "bishop_1991", "D. M. Bishop and B. Lam, J. Chem. Phys. 89, 1571 (1988)", "bishop_1990b" ], "parameters": { "process": "thg", "convention": "T", "part": "electronic", "component": "parallel" } } Table IV 'Exact' \(footnote b\)\: Bishop et al\.'s pure electronic H2 values at R = 1\.4 a0 \(Ref\. 48\), combined with the Table II formulas; footnote f\. Not vibrationally averaged\. sekino\_1993/exact\_eshg\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "exact_eshg_H2", "material": "H2", "file": "H2/sekino_1993__exact_eshg_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "bishop_1991", "D. M. Bishop and B. Lam, J. Chem. Phys. 89, 1571 (1988)", "bishop_1990b" ], "parameters": { "process": "eshg", "convention": "T", "part": "electronic", "component": "parallel" } } Table IV 'Exact' \(footnote b\)\: Bishop et al\.'s pure electronic H2 values at R = 1\.4 a0 \(Ref\. 48\), combined with the Table II formulas\. Not vibrationally averaged\. sekino\_1993/exact\_dc\_kerr\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "exact_dc_kerr_H2", "material": "H2", "file": "H2/sekino_1993__exact_dc_kerr_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "bishop_1991", "D. M. Bishop and B. Lam, J. Chem. Phys. 89, 1571 (1988)", "bishop_1990b" ], "parameters": { "process": "dc_kerr", "convention": "T", "part": "electronic", "component": "parallel" } } Table IV 'Exact' \(footnote b\)\: Bishop et al\.'s pure electronic H2 values at R = 1\.4 a0 \(Ref\. 48\), combined with the Table II formulas\. Not vibrationally averaged\. sekino\_1993/expt\_thg\_CO2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_thg_CO2", "material": "CO2", "file": "CO2/sekino_1993__expt_thg_CO2.csv", "table": "tbl_b4418052253e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "J. F. Ward and D. S. Elliott, J. Chem. Phys. 69, 5438 (1978)" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "thg", "convention": "T", "part": "total", "component": "parallel" } } Table II 'EXP'\: THG 1860 \+\- 270, footnote l \(Ref\. 5\)\. A measured total \(electronic plus vibrational\), at the ruby frequency; the level of the uncertainty is not stated\. sekino\_1993/expt\_eshg\_CO2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_eshg_CO2", "material": "CO2", "file": "CO2/sekino_1993__expt_eshg_CO2.csv", "table": "tbl_b4418052253e", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "ward_1979" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "eshg", "convention": "T", "part": "total", "component": "parallel" } } Table II 'EXP'\: dc\-SHG 1332 \+\- 15, footnote m \(Ref\. 4, Ward and Miller 1979\)\. A measured total \(electronic plus vibrational\), at the ruby frequency; the level of the uncertainty is not stated\. sekino\_1993/expt\_thg\_N2 ~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_thg_N2", "material": "N2", "file": "N2/sekino_1993__expt_thg_N2.csv", "table": "tbl_bb8355cdb8fd", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "ward_1979" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "thg", "convention": "T", "part": "total", "component": "parallel" } } Table III 'EXP'\: THG 1270\.0, footnote d \(Ref\. 4, Ward and Miller 1979, as printed; a THG value attributed to the ESHG paper\: check\)\. A measured total \(electronic plus vibrational\), at the ruby frequency; the level of the uncertainty is not stated\. sekino\_1993/expt\_eshg\_N2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_eshg_N2", "material": "N2", "file": "N2/sekino_1993__expt_eshg_N2.csv", "table": "tbl_bb8355cdb8fd", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "ward_1979" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "eshg", "convention": "T", "part": "total", "component": "parallel" } } Table III 'EXP'\: dc\-SHG 1030 \+\- 12, footnote d \(Ref\. 4\)\. A measured total \(electronic plus vibrational\), at the ruby frequency; the level of the uncertainty is not stated\. sekino\_1993/expt\_eshg\_CO ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_eshg_CO", "material": "CO", "file": "CO/sekino_1993__expt_eshg_CO.csv", "table": "tbl_e455f4ab1704", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "ward_1979" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "eshg", "convention": "T", "part": "total", "component": "parallel" } } Table VII 'EXP'\: dc\-SHG 1720 \+\- 48, footnote e \(Ref\. 4\)\. A measured total \(electronic plus vibrational\), at the ruby frequency; the level of the uncertainty is not stated\. sekino\_1993/expt\_thg\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_thg_H2", "material": "H2", "file": "H2/sekino_1993__expt_thg_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "shelton_1990" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "thg", "convention": "T", "part": "total", "component": "parallel" } } Table IV 'EXP'\: THG 950 \+\- 140, footnote e \(Shelton 1990, 'include vibrational effects'; a THG value from Shelton's ESHG paper, as printed\)\. A measured total \(electronic plus vibrational\), at the ruby frequency; the level of the uncertainty is not stated\. sekino\_1993/expt\_eshg\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_eshg_H2", "material": "H2", "file": "H2/sekino_1993__expt_eshg_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "shelton_1990" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "eshg", "convention": "T", "part": "total", "component": "parallel" } } Table IV 'EXP'\: dc\-SHG 801 \+\- 4\.5, footnote e \(Shelton 1990, including vibrational effects\)\. A measured total \(electronic plus vibrational\), at the ruby frequency; the level of the uncertainty is not stated\. sekino\_1993/expt\_dc\_kerr\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_dc_kerr_H2", "material": "H2", "file": "H2/sekino_1993__expt_dc_kerr_H2.csv", "table": "tbl_91e0d5d3a5bb", "quantity": "hyperpolarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "As printed: Table IV footnote c, A. C. Newell and R. C. Baird, J. Appl. Phys. 36, 3751 (1965), a polarizability paper; the true source of this Kerr value is uncertain" ], "uncertainty": { "column": true, "level": "not stated" }, "parameters": { "process": "dc_kerr", "convention": "T", "part": "total", "component": "parallel" } } Table IV 'EXP'\: EOKE 560 \+\- 60, footnote c as the library reads it \(image unclear\)\. A measured total \(electronic plus vibrational\), at the ruby frequency; the level of the uncertainty is not stated\. 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.