yuen_2023 ========= C\. H\. Yuen, P\. Modak, Y\. Song, S\.\-F\. Zhao and C\. D\. Lin, "Modeling the sequential dissociative double ionization of O2 by ultrashort intense infrared laser pulses", Phys\. Rev\. A 107, 013112 \(2023\) `Source record `__ · :doc:`Catalogue ` · :doc:`Review register ` DOI: `10\.1103/PhysRevA\.107\.013112 `__ **Source kind:** theory **Recorded technique:** The density\-matrix model of sequential double ionisation \(DM\-SDI; Yuen and Lin 2022, yuen\_2022\) extended to O2, Eqs\. \(1\)\: MO\-ADK rates \(Tong et al\. 2002\) from O2 to the O2\+ X 2Pi\_g, a 4Pi\_u and b 4Sigma\_g\- states and from these to eight O2^2\+ states \(Table II\); the a and b states coupled by the field, and, new here, couplings between the dication states \(Table IV\); fixed nuclei at R = 1\.21 angstrom, isotropic alignment average, KER spectra convolved with Gaussians of 0\.4 eV resolution\. Where one orbital leads to several dication states of one configuration \(states 1\-3, states 4\-5\), one effective binding energy is used, the multiplicity\-weighted mean of the state energies \(E\_b = dE1/2 \+ dE2/4 \+ dE3/4; dE4/3 \+ 2 dE5/3\), with rate weights \(p\. 3\)\. Electronic structure\: SA\-CASSCF/CASPT2 with the ANO\-L basis in OpenMolcas at R = 1\.21 angstrom, 1sigma\_g and 1sigma\_u frozen, active space 2sigma\_g, 2sigma\_u, 3sigma\_g, 1pi\_u, 1pi\_g and 3sigma\_u; SA3\-CASSCF\(11,8\) for the O2\+ a\-b dipole, SA8\- and SA6\-CASSCF\(10,8\)/CASPT2 for the triplet and singlet O2^2\+ states\. Structure parameters by the method of Zhao et al\. 2010 \(zhao\_2010\)\. **Materials in structured entries:** O2, O2\+, O2\+\+ **Dataset quantities:** ionization\_energy, ionization\_model\_parameter, kinetic\_energy\_release, transition\_dipole\_moment, tunnelling\_structure\_coefficient **Contents:** 19 datasets; 0 formulas. Curation notes -------------- Journal pages 013112\-1 to \-10 = PDF pages 1\-10; the library copy is the version of record\. Identity checked on PDF p\. 1 \(C\. H\. Yuen, P\. Modak, Yan Song, Song\-Feng Zhao and C\. D\. Lin; received 19 October 2022, published 24 January 2023\) on 2026\-10\-09\. The register entry is TC\-956\. THE PULSE OF THE MODEL \(p\. 4\)\: 'a linearly polarized Gaussian laser pulse with peak intensity at 1\.2 x 10^15 W/cm2, central wavelength of 800 nm, and pulse duration of 8 fs' \(Fig\. 2, against Voss et al\. 2004 and Wu et al\. 2010, the latter's spectrum shifted by 0\.8 eV; Wu et al\. used 780 nm, 1e15 W/cm^2\)\. The pulse form is that of yuen\_2022 \(the duration an intensity FWHM\)\. Also 564 and 1675 nm \(Fig\. 7\), aligned and antialigned distributions \(Fig\. 8\), intensities around 12 x 10^14 W/cm^2 and a volume average \(Figs\. 9\-10\)\. 'the ratios between the peaks could vary by about \+\-20% when the peak intensities vary also by \+\-20%' \(p\. 8\)\. TABLE I \(p\. 2\)\: taken\. I\_p 'Experimental vertical ionization potential \.\.\. to the O2\+ states \[36\]' \(Baltzer et al\. 1992\)\: 12\.3, 16\.7 and 18\.2 eV, the same as zhao\_2010's Table IV \(also Baltzer et al\.\); a copy, not fitted beside it\. The C\_lm are captioned 'structure parameters of the O2 orbitals for MO\-ADK tunnel ionization rates \[37\]' \(ref\. 37 = Zhao et al\. 2010\) but are not zhao\_2010's printed values \(TC\-956\)\: HOMO 1pi\_g {0\.69, 0\.06} against zhao\_2010's {0\.52, 0\.03} \(Table III\) and zhao\_2017's {0\.64, 0\.04}; 1pi\_u {1\.86, 0\.36, 0\.02} against {2\.04, 0\.33, 0\.01}; 3sigma\_g {3\.49, 2\.06, 0\.25} against {3\.05, 1\.59, 0\.08} \(Table V\)\. The ratios differ by orbital and by l, so it is not a change of normalisation\. They are recorded as this paper's \(use = check\)\. TABLE II \(p\. 2\)\: taken\. Calculated vertical I\_p to the O2^2\+ states with two valence holes; 'The zero of energy is set to be the zero\-point energy of O2', and 'The calculated energies were systematically shifted such that the B 3Pi\_g state has I\_p = 43\.46 eV' \(the value of Bao et al\.'s fit of the O2 normal Auger spectrum, p\. 4\); states 1 and 2 agree with Bao et al\.'s 43\.05 and 44\.2 eV \(p\. 4\)\. 'The indexes are arranged according to the KER, which are obtained by subtracting the I\_p by the dissociation limit'\: I\_p \- KER is 35\.68 eV for O\+\(4S\) \+ O\+\(2D\) and 32\.35 eV for O\+\(4S\) \+ O\+\(4S\) \(checked by the script\); the limits' energies are not printed, so no dissociation\_energy dataset is made\. Fig\. 1's caption\: 'dissociation limits of states 2 and 4\-7 are different from Table II since these states dissociate through spin\-orbit interactions with other states'; Table II's limit is the one each state reaches\. The parent O2\+ states of each row are in the printed cells\. TABLE III \(p\. 3\)\: taken\. 'Effective binding energies of the spin\-up orbitals of the X state and its structure parameters, assuming the remaining electron in the 1pi\_g orbital is spin down'; the same C\_lm 'were also used for ionization from the a and b states, as well as for the spin\-down orbitals' \(p\. 3\)\. The binding energies are model inputs \(multiplicity\-weighted means\), so ionization\_model\_parameter, not ionization\_energy\. TABLE IV \(p\. 4\)\: taken, material O2\+\+ \(registered in TC\-954\)\. Calculated transition dipoles \(au\) between O2^2\+ states, all along x \(perpendicular to the axis\)\: W 3Delta\_u \- B 3Pi\_g, B 3Sigma\_u\- \- B 3Pi\_g, A 3Sigma\_u\+ \- B 3Pi\_g, 1 1Sigma\_u\- \- 1 1Pi\_g \('the dipole moment between W 3Delta\_u and B 3Pi\_g is double counted since both states are doubly degenerate'\)\. TEXT VALUES \(taken as points\)\: the O2\+ a\-b transition dipole, '0\.29 x atomic units' \(SA3\-CASSCF\(11,8\)/CASPT2, p\. 4, agreeing 'with the result from Ref\. \[35\]', Marian et al\. 1982\), with the calculated a\-b excitation energy 1\.42 eV against the experimental 1\.5 eV; the quintet states 1 5Sigma\_g\+ and 1 5Pi\_u at 45\.5 and 46\.9 eV \(SA3\-CASSCF\(10,8\) /CASPT2\) with KER 13\.2 and 11\.2 eV to O\+\(4S\) \+ O\+\(4S\) and O\+\(4S\) \+ O\+\(2D\) \(p\. 5\); footnote 41 \(p\. 10\)\: 'The binding energies for the 1pi\_g orbital of the a and b state are 26\.2 and 25\.3 eV\. Their structure parameters C\_lm are {1\.83, 0\.23} and {1\.72, 0\.24}'\. Not taken\: the two lowest 2Pi\_u states of O2\+, 5\.56 and 6\.98 eV above X \(p\. 4, unreachable by tunnelling, no state energy needed by any model here\)\. FIGURES \(not digitised; all vector drawings\)\: Fig\. 3, the populations of the O2^2\+ states 0\-7 left by the 800 nm, 8 fs, 1\.2e15 W/cm^2 pulse with the KER spectrum; Fig\. 9, the angle\-averaged yield of states 0\-3 and 6 against peak intensity; Fig\. 7, the yields at 800, 564 and 1675 nm; Figs\. 2, 4\-6, 8, 10, KER spectra\. Fig\. 1 \(potential curves\) from Refs\. 25 and 34\. **Recorded bibliographic identity status:** VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents. Datasets -------- yuen\_2023/table1\_ip ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table1_ip", "material": "O2", "file": "O2/yuen_2023__table1_ip_O2.csv", "table": "tbl_8972394235c5", "quantity": "ionization_energy", "unit": "eV", "abscissa": "label", "use": "reproduced", "reproduced_from": [ "P. Baltzer, B. Wannberg, L. Karlsson, M. Carlsson Gothe and M. Larsson, Phys. Rev. A 45, 4374 (1992)" ], "parameters": { "kind": "vertical", "initial_state": "O2 X 3Sigma_g-", "final_state": "the O2+ state of the row" } } Table I, 'I\_p \(eV\)'\: 'Experimental vertical ionization potential' of O2 to the O2\+ X, a and b states \(rows\), the hole in the configuration column\. Equal to zhao\_2010's table4\_expt\_O2 \(the same reference\); never fitted beside it\. yuen\_2023/table1\_cl\_x ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table1_cl_x", "material": "O2", "file": "O2/yuen_2023__table1_cl_x_O2.csv", "table": "tbl_8972394235c5", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO 1pi_g", "m": 1, "normalisation": "as Zhao et al. 2010 (zhao_2010, Eqs. (19)-(20)), the method the paper cites; the paper prints no definition" } } Table I, X 2Pi\_g row\: C\_lm of the O2 HOMO \(rows l = 2, 4\)\. Captioned with ref\. 37 \(Zhao et al\. 2010\) but not zhao\_2010's printed {0\.52, 0\.03} nor zhao\_2017's {0\.64, 0\.04} \(TC\-956\)\. R = 1\.21 angstrom \(p\. 2\)\. yuen\_2023/table1\_cl\_a ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table1_cl_a", "material": "O2", "file": "O2/yuen_2023__table1_cl_a_O2.csv", "table": "tbl_8972394235c5", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO-1 1pi_u", "m": 1, "normalisation": "as Zhao et al. 2010 (zhao_2010, Eqs. (19)-(20)), the method the paper cites; the paper prints no definition" } } Table I, a 4Pi\_u row\: C\_lm of the O2 HOMO\-1 \(rows l = 1, 3, 5\)\. zhao\_2010's Table V prints {2\.04, 0\.33, 0\.01} \(TC\-956\)\. R = 1\.21 angstrom\. yuen\_2023/table1\_cl\_b ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table1_cl_b", "material": "O2", "file": "O2/yuen_2023__table1_cl_b_O2.csv", "table": "tbl_8972394235c5", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO-2 3sigma_g", "m": 0, "normalisation": "as Zhao et al. 2010 (zhao_2010, Eqs. (19)-(20)), the method the paper cites; the paper prints no definition" } } Table I, b 4Sigma\_g\- row\: C\_lm of the O2 HOMO\-2 \(rows l = 0, 2, 4\)\. zhao\_2010's Table V prints {3\.05, 1\.59, 0\.08} \(TC\-956\)\. R = 1\.21 angstrom\. yuen\_2023/table2\_ip ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_ip", "material": "O2", "file": "O2/yuen_2023__table2_ip_O2.csv", "table": "tbl_4676ff61cd02", "quantity": "ionization_energy", "unit": "eV", "abscissa": "label", "use": "check", "parameters": { "kind": "vertical", "initial_state": "O2 X 3Sigma_g- (v = 0)", "final_state": "the O2^2+ state of the row" } } Table II, 'I\_p \(eV\)'\: calculated \(CASPT2\) vertical double\-ionisation energy of O2 to each O2^2\+ state \(rows\: the table's index 0\-7, x the state; the configuration, limit, KER and parents in the printed cells\), from the zero\-point level of O2 at R = 1\.21 angstrom, shifted as a whole so that state 6 \(B 3Pi\_g\) is 43\.46 eV, Bao et al\.'s fitted Auger value\. So only the spacings are this calculation's\. No uncertainty is stated\. yuen\_2023/table2\_ker\_4s2d ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_ker_4s2d", "material": "O2", "file": "O2/yuen_2023__table2_ker_4s2d_O2.csv", "table": "tbl_4676ff61cd02", "quantity": "kinetic_energy_release", "unit": "eV", "abscissa": "label", "use": "check", "parameters": { "channel": "O2 -> O2^2+ (the state of the row) -> O+(4S) + O+(2D)", "kind": "calculated", "state": "the O2^2+ state of the row" } } Table II, 'KER \(eV\)' of states 1, 2, 4 and 5 \(rows\: the table's index\), limit O\+\(4S\) \+ O\+\(2D\)\: I\_p less the limit, 35\.68 eV above the zero\-point level of O2 as implied by every row\. States 2, 4 and 5 reach this limit through spin\-orbit coupling to other states \(Fig\. 1 caption\)\. The KER of a dication channel is filed under the neutral, O2, with the dication state in the channel \(TC\-954\)\. yuen\_2023/table2\_ker\_4s4s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_ker_4s4s", "material": "O2", "file": "O2/yuen_2023__table2_ker_4s4s_O2.csv", "table": "tbl_4676ff61cd02", "quantity": "kinetic_energy_release", "unit": "eV", "abscissa": "label", "use": "check", "parameters": { "channel": "O2 -> O2^2+ (the state of the row) -> O+(4S) + O+(4S)", "kind": "calculated", "state": "the O2^2+ state of the row" } } Table II, 'KER \(eV\)' of states 3, 6 and 7, limit O\+\(4S\) \+ O\+\(4S\)\: I\_p less 32\.35 eV\. States 6 and 7 reach it through spin\-orbit coupling \(Fig\. 1 caption\)\. As table2\_ker\_4s2d otherwise\. yuen\_2023/table3\_eb ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table3_eb", "material": "O2+", "file": "O2+/yuen_2023__table3_eb_O2+.csv", "table": "tbl_4b5f5b8c6a36", "quantity": "ionization_model_parameter", "unit": "eV", "abscissa": "label", "use": "check", "parameters": { "model": "moadk (DM-SDI, effective binding energy)", "parameter": "E_b" } } Table III, 'I\_p \(eV\)'\: the effective binding energies of the spin\-up 1pi\_g, 1pi\_u and 3sigma\_g orbitals of O2\+ X 2Pi\_g \(rows\), the multiplicity\-weighted means of the energies of the dication states each orbital leads to \(p\. 3\), used in the MO\-ADK rates of the second ionisation\. Not ionisation energies of O2\+ to any one state\. yuen\_2023/table3\_cl\_1pig ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table3_cl_1pig", "material": "O2+", "file": "O2+/yuen_2023__table3_cl_1pig_O2+.csv", "table": "tbl_4b5f5b8c6a36", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "use": "check", "parameters": { "model": "moadk", "orbital": "O2+ X 2Pi_g, spin-up 1pi_g", "m": 1, "normalisation": "as Zhao et al. 2010 (zhao_2010, Eqs. (19)-(20)), the method the paper cites, with the ion's asymptotic charge; the paper prints no definition" } } Table III\: C\_lm of the spin\-up 1pi\_g orbital of O2\+ X 2Pi\_g \(rows l = 2, 4\), the remaining 1pi\_g electron spin down, at R = 1\.21 angstrom; obtained 'using the method in Ref\. \[37\]' \(Zhao et al\. 2010\)\. Larger than the neutral's \(table1\_cl\_x\)\: 1\.63 against 0\.69 for l = 2\. yuen\_2023/table3\_cl\_1piu ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table3_cl_1piu", "material": "O2+", "file": "O2+/yuen_2023__table3_cl_1piu_O2+.csv", "table": "tbl_4b5f5b8c6a36", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "use": "check", "parameters": { "model": "moadk", "orbital": "O2+ X 2Pi_g, spin-up 1pi_u", "m": 1, "normalisation": "as Zhao et al. 2010 (zhao_2010, Eqs. (19)-(20)), the method the paper cites, with the ion's asymptotic charge; the paper prints no definition" } } Table III\: C\_lm of the spin\-up 1pi\_u orbital of O2\+ X 2Pi\_g \(rows l = 1, 3, 5\)\. As table3\_cl\_1pig otherwise\. yuen\_2023/table3\_cl\_3sigmag ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table3_cl_3sigmag", "material": "O2+", "file": "O2+/yuen_2023__table3_cl_3sigmag_O2+.csv", "table": "tbl_4b5f5b8c6a36", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "use": "check", "parameters": { "model": "moadk", "orbital": "O2+ X 2Pi_g, spin-up 3sigma_g", "m": 0, "normalisation": "as Zhao et al. 2010 (zhao_2010, Eqs. (19)-(20)), the method the paper cites, with the ion's asymptotic charge; the paper prints no definition" } } Table III\: C\_lm of the spin\-up 3sigma\_g orbital of O2\+ X 2Pi\_g \(rows l = 0, 2, 4\)\. As table3\_cl\_1pig otherwise\. yuen\_2023/note41\_eb ~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "note41_eb", "material": "O2+", "table": "text", "quantity": "ionization_model_parameter", "unit": "eV", "abscissa": "label", "use": "check", "parameters": { "model": "moadk (DM-SDI, effective binding energy)", "parameter": "E_b" } } 2 inline points in the source record. Footnote 41 \(reference list, p\. 10\)\: 'The binding energies for the 1pi\_g orbital of the a and b state are 26\.2 and 25\.3 eV'; used only to test the effect of orbital relaxation after excitation, which changes the KER peak ratios by less than 5 % \(p\. 6\)\. yuen\_2023/note41\_cl\_a ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "note41_cl_a", "material": "O2+", "table": "text", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "use": "check", "parameters": { "model": "moadk", "orbital": "O2+ a 4Pi_u, 1pi_g", "m": 1, "normalisation": "as Zhao et al. 2010 (zhao_2010, Eqs. (19)-(20)), the method the paper cites, with the ion's asymptotic charge; the paper prints no definition" } } 2 inline points in the source record. Footnote 41 \(p\. 10\)\: C\_lm {1\.83, 0\.23} of the 1pi\_g orbital of O2\+ a 4Pi\_u \(cf\. Table III\), obtained by changing only the occupation numbers \(p\. 6\)\. l = 2, 4 as Table III's 1pi\_g\. yuen\_2023/note41\_cl\_b ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "note41_cl_b", "material": "O2+", "table": "text", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "use": "check", "parameters": { "model": "moadk", "orbital": "O2+ b 4Sigma_g-, 1pi_g", "m": 1, "normalisation": "as Zhao et al. 2010 (zhao_2010, Eqs. (19)-(20)), the method the paper cites, with the ion's asymptotic charge; the paper prints no definition" } } 2 inline points in the source record. Footnote 41 \(p\. 10\)\: C\_lm {1\.72, 0\.24} of the 1pi\_g orbital of O2\+ b 4Sigma\_g\-\. As note41\_cl\_a otherwise\. yuen\_2023/text\_dipole\_ab ~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "text_dipole_ab", "material": "O2+", "table": "text", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "use": "check", "parameters": { "states": "a 4Pi_u - b 4Sigma_g-", "component": "perpendicular (x)", "geometry": "R = 1.21 angstrom" } } 1 inline points in the source record. p\. 4\: 'The transition dipole moment between these two states is found to be 0\.29 x atomic units \(a\.u\.\)', SA3\-CASSCF\(11,8\)/CASPT2 at R = 1\.21 angstrom; 'we used the d\_x component to represent the transition from both Pi\_\+\- states to a Sigma state'\. yuen\_2023/text\_ip\_quintet ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "text_ip_quintet", "material": "O2", "table": "text", "quantity": "ionization_energy", "unit": "eV", "abscissa": "label", "use": "check", "parameters": { "kind": "vertical", "initial_state": "O2 X 3Sigma_g- (v = 0)", "final_state": "the O2^2+ state of the row" } } 2 inline points in the source record. p\. 5\: 'from our SA3\-CASSCF\(10,8\)/CASPT2 calculations for the quintet states, the 1 5Sigma\_g\+ and 1 5Pi\_u states have vertical ionization potentials of 45\.5 and 46\.9 eV', from O2, presumably with Table II's shift \(not stated\)\. Not in the model\. yuen\_2023/text\_ker\_quintet\_4s4s ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "text_ker_quintet_4s4s", "material": "O2", "table": "text", "quantity": "kinetic_energy_release", "unit": "eV", "abscissa": "label", "use": "check", "parameters": { "channel": "O2 -> O2^2+ (1 5Sigma_g+) -> O+(4S) + O+(4S)", "kind": "calculated", "state": "1 5Sigma_g+" } } 1 inline points in the source record. p\. 5\: the KER of the 1 5Sigma\_g\+ state, 13\.2 eV \(its I\_p 45\.5 eV less the 4S \+ 4S limit; 45\.5 \- 32\.35 = 13\.15\)\. yuen\_2023/text\_ker\_quintet\_4s2d ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "text_ker_quintet_4s2d", "material": "O2", "table": "text", "quantity": "kinetic_energy_release", "unit": "eV", "abscissa": "label", "use": "check", "parameters": { "channel": "O2 -> O2^2+ (1 5Pi_u) -> O+(4S) + O+(2D)", "kind": "calculated", "state": "1 5Pi_u" } } 1 inline points in the source record. p\. 5\: the KER of the 1 5Pi\_u state, 11\.2 eV \(46\.9 eV less the 4S \+ 2D limit; 46\.9 \- 35\.68 = 11\.22\)\. yuen\_2023/table4\_dipole ~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table4_dipole", "material": "O2++", "file": "O2++/yuen_2023__table4_dipole_O2++.csv", "table": "tbl_c2f42888899a", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "use": "check", "parameters": { "states": "the pair of O2^2+ states of the row", "component": "perpendicular (x)", "geometry": "R = 1.21 angstrom" } } Table IV\: the calculated transition dipoles between O2^2\+ states \(rows\: the pair; Table II's states 1, 2, 3 and 4 with 6 and 7\), SA8\-/SA6\-CASSCF\(10,8\)/CASPT2 at R = 1\.21 angstrom, each printed with x\-hat\. The caption\: 'the dipole moment between W 3Delta\_u and B 3Pi\_g is double counted since both states are doubly degenerate', so the W\-B row is the value the model uses, not a single\-component matrix element\. No uncertainty 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.