reinsch_1985 ============ E\.\-A\. Reinsch, J\. Chem\. Phys\. 83, 5784 \(1985\) `Source record `__ · :doc:`Catalogue ` · :doc:`Review register ` DOI: `10\.1063/1\.449657 `__ **Source kind:** theory **Recorded technique:** Time\-dependent perturbation theory for multiconfiguration SCF \(MC\-SCF\) wave functions \(a multiconfigurational time\-dependent Hartree\-Fock linear response, solved through the MC\-SCF Hessian\), nonrelativistic, clamped nuclei\. He and H2\: five\-configuration MC\-SCF in Huzinaga\-based Gaussian basis sets; Ne, HF, H2O, NH3, CH4\: 45\-configuration MC\-SCF \(all double excitations from the four valence orbitals into the first four virtuals of the same symmetry\) in Werner and Meyer's basis B with d sets; for Ne also an extended basis \(one more s, p and d set, zeta = 0\.055\)\. CH4 at r\_CH = 2\.061 bohr\. H2 at R = 1\.2\-1\.6 bohr, with vibrational averaging by P\. Botschwina \(pp\. 5788\-5790\)\. **Materials in structured entries:** CH4, H2, He, Ne **Dataset quantities:** polarizability **Contents:** 21 datasets; 0 formulas. Curation notes -------------- omega is in hartree \(Table I note a\: 'all omega values in this paper are given in hartree', p\. 5788\), polarizabilities in atomic units \(bohr^3\)\. Electronic polarizabilities only \(no vibrational contribution, no magnetic susceptibility\)\. Journal pages 5784\-5791 = pdf pages 2\-9 \(pdf page 1 is a cover sheet\)\. Accuracy \(the author's\)\: for He 'agreement within 1% up to omega = 0\.65' with Chung's and Starkschall and Gordon's values; the correlation contribution at omega = 0 is 4\.6 % \(p\. 5788\)\. For the ten\-electron systems the 45\-configuration MC\-SCF recovers 65\-90 % of the correlation contribution at omega = 0 \(Table VI\); for Ne 'the error in the polarizability increases from 4% \(omega = 0\) to 7\.5% \(omega = 0\.35\)', reduced with the extended basis \(p\. 5790\); 'the absolute accuracy for the latter case is in the range of 4% to 9\.5%' \(abstract\)\. All of this work's values are therefore stored as checks, not for fitting \(the He MC\-SCF column could be promoted\)\. Reproduced comparison values\: He Chung \(Ref\. 6 as cited by Ref\. 20\), Starkschall and Gordon \(Ref\. 20, moment theory from experiment\), 'Expt' as fitted by Pade approximants \(Ref\. 21, Langhoff and Karplus 1969 = langhoff\_1969\); Ne 'Expt' \(Table III note a\: 'as cited by Ref\. 20', while the text p\. 5790 says 'the experimental values for Ne as given by Langhoff and Karplus \(Ref\. 21\)'\); Ne static SCF, PNO\-CI and CEPA of Werner and Meyer \(Ref\. 5; Table VI, 'without vibrational correction'\); CH4 'Exp' computed by the author from Landolt\-Bornstein's two\-term fits C\_1/\(nu\_1^2 \- nu^2\) \+ C\_2/\(nu\_2^2 \- nu^2\) \(Table V note c\), so an evaluation of a dispersion formula, not measurements; CH4 PNO\-CI/CEPA 16\.39/16\.53 of Werner and Meyer \(Table V note f\)\. H2 \(Table II\)\: the upper block gives alpha\_parallel and alpha\_perp at fixed internuclear distances R = 1\.2\-1\.6 bohr \(not extracted\: tensor components at fixed R; anisotropies are for later\)\. The lower block \(the mean at R = 1\.4 bohr, this work and Victor, Browne and Dalgarno; the vibrationally averaged alpha\_parallel, alpha\_perp and mean for v = 0, the mean for v = 1 and the 0\-1 transition; experiment\) is MISSING from the library's cells file; its values are entered inline, read from the table image and checked on the pdf page \(p\. 5789\)\: the printed means equal \(alpha\_parallel \+ 2 alpha\_perp\)/3 of the printed components to the last digit \(R = 1\.4\: 5\.203, 5\.392, 6\.061, 7\.740; v = 0\: 5\.438, 5\.646, 6\.399, 8\.370\), which confirms the reading\. Table II notes\: b, c Kolos and Wolniewicz \(Ref\. 22\) static alpha\_parallel 6\.3805 and alpha\_perp 4\.5777 at R = 1\.4; f their vibrationally averaged mean 5\.414 \(v = 0, static\)\. Anisotropy kappa 0\.125 against the experimental 0\.128 \(p\. 5789\)\. Not extracted\: HF, H2O, NH3 \(not curated species\); the He excitation energies and C\_6 \(p\. 5789\), the Ne C\_6 6\.158 \(p\. 5790\)\. **Recorded bibliographic identity status:** VALIDATED\_WITH\_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents. Datasets -------- reinsch\_1985/mcscf\_He ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "mcscf_He", "material": "He", "file": "He/reinsch_1985__mcscf_He.csv", "table": "tbl_26de7c6c1f20", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check" } Table I 'This work MC\-SCF'\: alpha\(omega\), omega = 0\-0\.75 hartree, 11 points; within 1 % of Chung up to omega = 0\.65 \(p\. 5788\)\. reinsch\_1985/scf\_He ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "scf_He", "material": "He", "file": "He/reinsch_1985__scf_He.csv", "table": "tbl_26de7c6c1f20", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "excluded" } Table I 'This work SCF' \(coupled Hartree\-Fock level\)\: 4\.6 % low at omega = 0 \(no correlation\)\. Kept for the record; excluded\. reinsch\_1985/chung\_He ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "chung_He", "material": "He", "file": "He/reinsch_1985__chung_He.csv", "table": "tbl_26de7c6c1f20", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "K. T. Chung, Phys. Rev. 166, 1 (1968), as cited by G. Starkschall and R. G. Gordon, J. Chem. Phys. 54, 663 (1971)" ] } Table I 'Chung' \(note b\: Ref\. 6 cited in Ref\. 20\)\: variational theory, 'the best theoretical values available' \(p\. 5788\), 11 points\. reinsch\_1985/starkschall\_gordon\_He ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "starkschall_gordon_He", "material": "He", "file": "He/reinsch_1985__starkschall_gordon_He.csv", "table": "tbl_26de7c6c1f20", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "G. Starkschall and R. G. Gordon, J. Chem. Phys. 54, 663 (1971)" ] } Table I 'St&G' \(note c\)\: 'obtained from experimental values by the moment theory' \(p\. 5788\), 11 points; the 0\.75 hartree value is printed with three digits \(8\.38\)\. reinsch\_1985/expt\_He ~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_He", "material": "He", "file": "He/reinsch_1985__expt_He.csv", "table": "tbl_26de7c6c1f20", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "langhoff_1969" ] } Table I 'Expt' \(note d\: 'As fitted by Pade approximants \(Ref\. 21\)'\), 8 points\: Langhoff and Karplus's Pade representation of experimental refractivity, evaluated by the author\. reinsch\_1985/mcscf\_standard\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "mcscf_standard_Ne", "material": "Ne", "file": "Ne/reinsch_1985__mcscf_standard_Ne.csv", "table": "tbl_e741f654ef3f", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check" } Table III 'This work Sbs\.' \(standard basis\), omega = 0\-0\.40 hartree, 9 points; 4 % low at omega = 0, 7\.5 % at 0\.35 \(p\. 5790\)\. reinsch\_1985/mcscf\_extended\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "mcscf_extended_Ne", "material": "Ne", "file": "Ne/reinsch_1985__mcscf_extended_Ne.csv", "table": "tbl_e741f654ef3f", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check" } Table III 'This work Ebs\.' \(extended basis, one more s, p, d set with zeta = 0\.055\), 9 points\. reinsch\_1985/expt\_Ne ~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_Ne", "material": "Ne", "file": "Ne/reinsch_1985__expt_Ne.csv", "table": "tbl_e741f654ef3f", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "G. Starkschall and R. G. Gordon, J. Chem. Phys. 54, 663 (1971)", "langhoff_1969" ] } Table III 'Expt' \(note a\: 'as cited by Ref\. 20'; the text, p\. 5790, attributes the experimental Ne values to Langhoff and Karplus, Ref\. 21\), omega = 0\.20\-0\.35 hartree, 4 points\. reinsch\_1985/mcscf\_static\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "mcscf_static_Ne", "material": "Ne", "file": "Ne/reinsch_1985__mcscf_static_Ne.csv", "table": "tbl_c3d0b718917c", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "excluded" } Table VI 'MC\-SCF' \(this work\) 2\.567 at omega = 0\: the Table III standard\-basis value 2\.5671 rounded \(duplicate; excluded\)\. reinsch\_1985/werner\_meyer\_scf\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "werner_meyer_scf_Ne", "material": "Ne", "file": "Ne/reinsch_1985__werner_meyer_scf_Ne.csv", "table": "tbl_c3d0b718917c", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "H.-J. Werner and W. Meyer, Mol. Phys. 31, 855 (1976)" ] } Table VI 'SCF' \(note a\: Werner and Meyer, without vibrational correction\)\: static 2\.365\. reinsch\_1985/werner\_meyer\_pno\_ci\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "werner_meyer_pno_ci_Ne", "material": "Ne", "file": "Ne/reinsch_1985__werner_meyer_pno_ci_Ne.csv", "table": "tbl_c3d0b718917c", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "H.-J. Werner and W. Meyer, Mol. Phys. 31, 855 (1976)" ] } Table VI 'PNO\-CI' \(Werner and Meyer\)\: static 2\.616\. reinsch\_1985/werner\_meyer\_cepa\_Ne ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "werner_meyer_cepa_Ne", "material": "Ne", "file": "Ne/reinsch_1985__werner_meyer_cepa_Ne.csv", "table": "tbl_c3d0b718917c", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "H.-J. Werner and W. Meyer, Mol. Phys. 31, 855 (1976)" ] } Table VI 'CEPA' \(Werner and Meyer\)\: static 2\.676\. reinsch\_1985/mcscf\_CH4 ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "mcscf_CH4", "material": "CH4", "file": "CH4/reinsch_1985__mcscf_CH4.csv", "table": "tbl_eecb6e4f851f", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check" } Table V 'CH4 alpha' \(this work, r\_CH = 2\.061 bohr, no vibrational averaging\), omega = 0\-0\.30 hartree, 7 points; 9\.6 % below 'Exp' at omega = 0, 20 % at 0\.30\. reinsch\_1985/expt\_CH4 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "expt_CH4", "material": "CH4", "file": "CH4/reinsch_1985__expt_CH4.csv", "table": "tbl_eecb6e4f851f", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "Landolt-Bornstein, Zahlenwerte und Funktionen, 6. Aufl., Band II/8, S. 6-871 ff." ] } Table V 'alpha\(Exp\)' \(note c\: C\_1/\(nu\_1^2 \- nu^2\) \+ C\_2/\(nu\_2^2 \- nu^2\) with values taken from Landolt\-Bornstein\)\: the author's evaluation of a two\-term refractivity fit, not measurements; at omega = 0\.25\-0\.30 hartree \(182\-152 nm\) an extrapolation of a fit to longer\-wavelength data is likely \(the fit's range is not given\)\. 7 points\. reinsch\_1985/werner\_meyer\_CH4 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "werner_meyer_CH4", "material": "CH4", "table": "text", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "H.-J. Werner and W. Meyer, Mol. Phys. 31, 855 (1976)" ] } 2 inline points in the source record. Table V note f \(p\. 5790, on the static CH4 value; the note's wording follows note d, 'Werner and Meyer \(Ref\. 5\) for omega = 0 PNO\-CI/CEPA'\)\: '16\.39/16\.53'\. Rows pno\_ci and cepa, static\. reinsch\_1985/mean\_R14\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "mean_R14_H2", "material": "H2", "table": "text", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "excluded" } 4 inline points in the source record. Table II lower block, 'alpha\-bar for R = 1\.4 bohr, This work' \(read from the table image, p\. 5789; the cells file lost this block; the values equal \(alpha\_par \+ 2 alpha\_perp\)/3 of the upper block's R = 1\.4 components\)\. Fixed internuclear distance, not vibrationally averaged\: excluded \(use v0\_mean\_H2\)\. reinsch\_1985/victor\_browne\_dalgarno\_R14\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "victor_browne_dalgarno_R14_H2", "material": "H2", "table": "text", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "excluded", "reproduced_from": [ "G. A. Victor, J. C. Browne, and A. Dalgarno, Proc. Phys. Soc. (London) 92, 42 (1967), as cited by P. W. Langhoff and M. Karplus, J. Chem. Phys. 52, 1435 (1970)" ] } 4 inline points in the source record. Table II lower block, 'VBD' \(note d\), mean at R = 1\.4 bohr \(read from the table image, p\. 5789\)\. Fixed R\: excluded\. reinsch\_1985/v0\_mean\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "v0_mean_H2", "material": "H2", "table": "text", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "check" } 4 inline points in the source record. Table II lower block, vibrationally averaged mean alpha\-bar for v = 0 \(note e\) \(read from the table image, p\. 5789; equals \(alpha\_par \+ 2 alpha\_perp\)/3 of the v = 0 components 6\.798/4\.758, 7\.090/4\.924, 8\.166/5\.516, 11\.108/7\.001\)\. The ground vibrational level of H2 \(the rotational state is not stated\); 'excellent' agreement with experiment up to omega = 0\.2 \(p\. 5789\)\. Kolos and Wolniewicz's static value is 5\.414 \(note f\)\. reinsch\_1985/v1\_mean\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "v1_mean_H2", "material": "H2", "table": "text", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "excluded" } 4 inline points in the source record. Table II lower block, vibrationally averaged mean for v = 1 \(read from the table image, p\. 5789\)\: the first excited vibrational level, not the gas at ordinary temperatures; excluded\. The 0\-1 transition polarizabilities 0\.743, 0\.799, 1\.019, 1\.732 \(Raman\) are not extracted\. reinsch\_1985/langhoff\_karplus\_v0\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "langhoff_karplus_v0_H2", "material": "H2", "table": "text", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "langhoff_1969" ] } 4 inline points in the source record. Table II lower block, 'Expt' for v = 0 \(note g\: 'As fitted by Pade approximants \(Ref\. 21\)'\) \(read from the table image, p\. 5789\)\. reinsch\_1985/kolos\_wolniewicz\_v0\_H2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "kolos_wolniewicz_v0_H2", "material": "H2", "table": "text", "quantity": "polarizability", "unit": "au", "abscissa_unit": "hartree", "use": "reproduced", "reproduced_from": [ "W. Kolos and L. Wolniewicz, J. Chem. Phys. 46, 1426 (1967)" ] } 1 inline points in the source record. Table II note f \(p\. 5789\)\: 'Value given by Ref\. 22\: 5\.414', the vibrationally averaged static mean for v = 0 \(Kolos and Wolniewicz; curated as kolos\_1967\)\. 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.