jia_2024 ======== Y\.\-W\. Jia, C\. H\. Yuen, W\.\-Q\. Jing, Z\.\-Y\. Zhou, C\. D\. Lin and S\.\-F\. Zhao, "Improved model for the dissociative sequential double ionization of nitrogen molecules by an intense few\-cycle infrared laser pulse", Phys\. Rev\. A 110, 023112 \(2024\) `Source record `__ · :doc:`Catalogue ` · :doc:`Review register ` DOI: `10\.1103/PhysRevA\.110\.023112 `__ **Source kind:** theory **Recorded technique:** The density\-matrix model of sequential double ionisation \(DM\-SDI\) of yuen\_2022, Eqs\. \(1\)\-\(4\), with two additions\: field couplings between the N2^2\+ states \(Table IV, calculated here\) and the vibrational spread of the neutral's ground state\. The model is solved at fixed R = 1\.00, 1\.05, 1\.10, 1\.15 and 1\.20 angstrom with that geometry's vertical energies \(Table I\), structure parameters \(Table II\) and dipoles \(Tables III\-IV\), averaged over isotropic alignment \(Eq\. 9\), and the KER spectra are averaged over \|phi\_1\(R\)\|^2 of the neutral's v = 0 level \(Eq\. 11; Fourier grid Hamiltonian, a modified Morse potential of Desai et al\. 2020\)\. MO\-ADK rates \(Tong et al\. 2002; Zhao et al\. 2011\); C\_l of the 3sigma\_g, 1pi\_u and 2sigma\_u orbitals of N2 by the method of Zhao et al\. \(2010, 2017\: an LB\-alpha model potential, the orbitals solved with B\-splines, the asymptotic part fitted\), and the same C\_l for the cation's orbitals\. N2^2\+ dipoles\: SA\-CASSCF with rotated multistate CASPT2 in OpenMolcas, ANO\-L basis, 8 electrons in 11 orbitals, 9 singlet and 6 triplet states\. Fourth\-order Runge\-Kutta with a fixed step\. **Materials in structured entries:** N2, N2\+, N2\+\+ **Dataset quantities:** ionization\_energy, transition\_dipole\_moment, tunnelling\_structure\_coefficient **Contents:** 30 datasets; 0 formulas. Curation notes -------------- The library holds the accepted manuscript \(CHORUS, 8 PDF pages; published 26 August 2024\); pages are cited as PDF pages\. Identity checked on PDF pp\. 1\-2 \(Yan\-Wen Jia, C\. H\. Yuen, Wen\-Quan Jing, Zhong\-Yao Zhou, C\. D\. Lin and Song\-Feng Zhao; Northwest Normal University, Kennesaw State, Kansas State\) on 2026\-10\-09\. The register entry is TC\-957\. THE PULSE OF THE MODEL \(Eq\. 5, p\. 3\)\: E\(t\) = E0 exp\(\-2 ln 2 t^2 / tau^2\) cos\(omega t\), tau the FWHM, linear polarisation in the xz plane, the molecular axis along z\. Fig\. 2\: 1\.2e15 W/cm^2, 8 fs FWHM, 800 nm, sigma = 0\.28 eV\. Fig\. 4\: \(b\) as Voss et al\. 2004, 1\.2e15 W/cm^2, 8 fs, 800 nm, sigma = 0\.03 KER; \(c\) as Wu et al\. 2010, 7\.5e14 W/cm^2, 8 fs, 780 nm, sigma = 0\.05 KER; the measured spectra shifted by \-0\.20 eV and \+0\.37 eV to match the 7\.43 eV peak\. TABLE I \(p\. 4\)\: taken\. 'The vertical ionization energies at different internuclear distances are obtained from Pandey et al\. \[32\]' \(J\. Chem\. Phys\. 140, 034319 \(2014\)\); limits from Iwayama et al\. 2016 \(states 10 and 11 from the curves of ref\. 29\)\. The KER are not tabulated\: 'The KER values at different internuclear distances are the difference between vertical ionization energies and the dissociation limits' \(p\. 4\)\. The text's peaks at R = 1\.10 angstrom, 6\.54 eV \(state 5\) and 10\.03 eV \(state 9\) \(p\. 5\), are Table I's 45\.50 and 48\.99 eV less 38\.96 eV, the 3P \+ 3P limit implied by yuen\_2022's Table I\. Against yuen\_2022's Table I \(Bhattacharya et al\. 2021, R = 1\.09 angstrom\) the values at 1\.10 angstrom are 0\.13 to 0\.21 eV lower for states 1\-10 and 0\.85 eV lower for state 11 \(TC\-957\)\. TABLE II \(p\. 5\)\: taken\. The LB\-alpha binding energies, the 'C\+M' \(CASSCF\+MRCI\) energies of ref\. 29 \(Bhattacharya et al\. 2021\), the C\_l \('For sigma orbitals, m = 0 and for pi orbital, m = 1'\) and alpha\. alpha changes with R \(1\.15, 1\.08, 1\.13, 1\.14, 1\.11\) and is not explained; the LB\-alpha energies and the C\_l are not smooth in R \(3sigma\_g C\_0m 3\.11, 3\.25, 2\.99, 2\.56, 2\.89\), which suggests alpha was set at each R \(perhaps to an energy\), but the paper does not say\. At R = 1\.10 the 3sigma\_g C\_l {2\.99, 1\.48, 0\.12} differ from zhao\_2010's {2\.68, 1\.10, 0\.06} \(LDA \+ LB\) and zhao\_2017's {3\.39, 1\.40, 0\.05} \(LB\-alpha, alpha = 1\.12\) at 1\.098 angstrom; the 1pi\_u {2\.15, 0\.37, 0\.00} and 2sigma\_u {4\.22, 0\.55, 0\.04} against zhao\_2010's {1\.89, 0\.22, 0\.01} and {3\.72, 0\.34, 0\.01} \(TC\-957\)\. TABLE III \(p\. 5\)\: taken; 'taken from Refs\. \[36, 37\]' \(Langhoff, Bauschlicher and Partridge 1987; Langhoff and Bauschlicher 1988\), R in bohr\. TABLE IV \(p\. 6\)\: taken, material N2\+\+ \(registered in TC\-954\)\. Transition dipoles \(au\) between N2^2\+ states \(Table I's numbering\) at the five R, this paper's calculation\: d\(1\-4\), d\(1\-10\), d\(2\-5\), d\(2\-6\), d\(3\-6\), d\(4\-7\), d\(4\-8\), d\(4\-9\), d\(8\-10\), d\(9\-10\), each along x or z as printed \(the same axis at every R, checked by the script, and the one the states' symmetries allow\)\. One dataset per pair, as Table III\. TEXT\: the couplings between dication states raise the three KER peaks by factors 4\.5, 2\.3 and 2\.4 \(p\. 5\); at R = 1\.10 angstrom and 45 degrees they lower the final populations of states 1\-4 by 41\.1, 54\.6, 51\.2 and 66\.2 % and raise those of states 5\-10 by about 16\.1, 2\.1, 2\.8, 1\.5, 3\.3 and 22\.7 times \(p\. 5\)\. Model statements, not taken\. FIGURES \(not digitised; vector drawings except Fig\. 1, a tiled raster\)\: Fig\. 2, the alignment\-averaged yields of the dissociative N2^2\+ states at R = 1\.10 angstrom with and without the dication couplings \(800 nm, 8 fs, 1\.2e15 W/cm^2\), with the KER spectra; Fig\. 3, the N2^2\+ populations against time at 45 degrees; Fig\. 4, \|phi\_1\(R\)\|^2 and the R\-averaged KER spectra against Voss et al\. and Wu et al\. **Recorded bibliographic identity status:** VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents. Datasets -------- jia\_2024/table1\_ip ~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table1_ip", "material": "N2", "file": "N2/jia_2024__table1_ip_N2.csv", "table": "tbl_99caa8ce4558", "quantity": "ionization_energy", "unit": "eV", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "reproduced", "reproduced_from": [ "A. Pandey, B. Bapat and K. R. Shamasundar, J. Chem. Phys. 140, 034319 (2014)" ], "parameters": { "kind": "vertical", "initial_state": "N2 X 1Sigma_g+", "final_state": "the N2^2+ state of the row", "geometry": "per row: the column internuclear_distance" } } Table I, 'I\_p \(eV\)'\: the vertical double\-ionisation energy of N2 to each N2^2\+ state with two valence holes \(row \@\, x the state; configuration and limit in the printed cells\) at the five R of the column internuclear\_distance\. States 1\-4 metastable\. No uncertainty is stated\. jia\_2024/table2\_lbalpha ~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_lbalpha", "material": "N2", "file": "N2/jia_2024__table2_lbalpha_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "ionization_energy", "unit": "eV", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "kind": "not stated", "initial_state": "N2 X 1Sigma_g+", "final_state": "the hole in the orbital of the row: 3sigma_g X 2Sigma_g+, 1pi_u A 2Pi_u, 2sigma_u B 2Sigma_u+" } } Table II, 'I\_p \(eV\), LB\-alpha'\: the binding energy of each orbital \(row \@\\) in this paper's LB\-alpha potential at the R of the column internuclear\_distance; alpha in the printed cells\. An orbital energy of the model; kind not stated\. jia\_2024/table2\_cm ~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cm", "material": "N2", "file": "N2/jia_2024__table2_cm_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "ionization_energy", "unit": "eV", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "reproduced", "reproduced_from": [ "D. Bhattacharya, K. R. Shamasundar and A. Emmanouilidou, J. Phys. Chem. A 125, 7778 (2021)" ], "parameters": { "kind": "vertical", "initial_state": "N2 X 1Sigma_g+", "final_state": "the hole in the orbital of the row: 3sigma_g X 2Sigma_g+, 1pi_u A 2Pi_u, 2sigma_u B 2Sigma_u+" } } Table II, 'I\_p \(eV\), C\+M'\: CASSCF\+MRCI ionisation energies of N2 to the cation state of each orbital's hole \(rows \@\\) at the R of the column, from ref\. 29; vertical, being at a fixed R\. At R = 1\.10 angstrom 15\.49, 16\.42 and 18\.72 eV\. jia\_2024/table3\_xa ~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table3_xa", "material": "N2+", "file": "N2+/jia_2024__table3_xa_N2+.csv", "table": "tbl_250cc6975ec7", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "columns": { "internuclear_distance": "bohr" }, "use": "reproduced", "reproduced_from": [ "S. R. Langhoff, C. W. Bauschlicher Jr. and H. Partridge, J. Chem. Phys. 87, 4716 (1987)" ], "parameters": { "states": "X 2Sigma_g+ - A 2Pi_u", "component": "perpendicular (x)", "geometry": "per row: the column internuclear_distance" } } Table III, X 2Sigma\_g\+ \-\> A 2Pi\_u, printed with x\-hat \(perpendicular to the axis\); rows R = 1\.80\-2\.40 a0 \(the column internuclear\_distance\)\. yuen\_2022 used 0\.25 at the equilibrium \(about 2\.06 a0, where this table gives about 0\.265\)\. jia\_2024/table3\_xb ~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table3_xb", "material": "N2+", "file": "N2+/jia_2024__table3_xb_N2+.csv", "table": "tbl_250cc6975ec7", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "columns": { "internuclear_distance": "bohr" }, "use": "reproduced", "reproduced_from": [ "S. R. Langhoff and C. W. Bauschlicher Jr., J. Chem. Phys. 88, 329 (1988)" ], "parameters": { "states": "X 2Sigma_g+ - B 2Sigma_u+", "component": "parallel (z)", "geometry": "per row: the column internuclear_distance" } } Table III, X 2Sigma\_g\+ \-\> B 2Sigma\_u\+, printed with z\-hat \(along the axis\); rows R = 1\.80\-2\.40 a0\. yuen\_2022 used 0\.75 at the equilibrium \(this table\: about 0\.74\)\. jia\_2024/table2\_cl\_3sigmag\_100 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_3sigmag_100", "material": "N2", "file": "N2/jia_2024__table2_cl_3sigmag_100_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO 3sigma_g", "m": 0, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 3sigma\_g at R = 1\.00 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 0, 2, 4, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_3sigmag\_105 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_3sigmag_105", "material": "N2", "file": "N2/jia_2024__table2_cl_3sigmag_105_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO 3sigma_g", "m": 0, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 3sigma\_g at R = 1\.05 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 0, 2, 4, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_3sigmag\_110 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_3sigmag_110", "material": "N2", "file": "N2/jia_2024__table2_cl_3sigmag_110_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO 3sigma_g", "m": 0, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 3sigma\_g at R = 1\.10 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 0, 2, 4, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_3sigmag\_115 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_3sigmag_115", "material": "N2", "file": "N2/jia_2024__table2_cl_3sigmag_115_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO 3sigma_g", "m": 0, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 3sigma\_g at R = 1\.15 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 0, 2, 4, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_3sigmag\_120 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_3sigmag_120", "material": "N2", "file": "N2/jia_2024__table2_cl_3sigmag_120_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO 3sigma_g", "m": 0, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 3sigma\_g at R = 1\.20 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 0, 2, 4, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_1piu\_100 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_1piu_100", "material": "N2", "file": "N2/jia_2024__table2_cl_1piu_100_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO-1 1pi_u", "m": 1, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 1pi\_u at R = 1\.00 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 1, 3, 5, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_1piu\_105 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_1piu_105", "material": "N2", "file": "N2/jia_2024__table2_cl_1piu_105_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO-1 1pi_u", "m": 1, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 1pi\_u at R = 1\.05 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 1, 3, 5, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_1piu\_110 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_1piu_110", "material": "N2", "file": "N2/jia_2024__table2_cl_1piu_110_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO-1 1pi_u", "m": 1, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 1pi\_u at R = 1\.10 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 1, 3, 5, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_1piu\_115 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_1piu_115", "material": "N2", "file": "N2/jia_2024__table2_cl_1piu_115_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO-1 1pi_u", "m": 1, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 1pi\_u at R = 1\.15 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 1, 3, 5, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_1piu\_120 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_1piu_120", "material": "N2", "file": "N2/jia_2024__table2_cl_1piu_120_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO-1 1pi_u", "m": 1, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 1pi\_u at R = 1\.20 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 1, 3, 5, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_2sigmau\_100 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_2sigmau_100", "material": "N2", "file": "N2/jia_2024__table2_cl_2sigmau_100_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO-2 2sigma_u", "m": 0, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 2sigma\_u at R = 1\.00 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 1, 3, 5, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_2sigmau\_105 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_2sigmau_105", "material": "N2", "file": "N2/jia_2024__table2_cl_2sigmau_105_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO-2 2sigma_u", "m": 0, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 2sigma\_u at R = 1\.05 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 1, 3, 5, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_2sigmau\_110 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_2sigmau_110", "material": "N2", "file": "N2/jia_2024__table2_cl_2sigmau_110_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO-2 2sigma_u", "m": 0, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 2sigma\_u at R = 1\.10 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 1, 3, 5, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_2sigmau\_115 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_2sigmau_115", "material": "N2", "file": "N2/jia_2024__table2_cl_2sigmau_115_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO-2 2sigma_u", "m": 0, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 2sigma\_u at R = 1\.15 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 1, 3, 5, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table2\_cl\_2sigmau\_120 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table2_cl_2sigmau_120", "material": "N2", "file": "N2/jia_2024__table2_cl_2sigmau_120_N2.csv", "table": "tbl_d1566ca9a202", "quantity": "tunnelling_structure_coefficient", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "model": "moadk", "orbital": "HOMO-2 2sigma_u", "m": 0, "normalisation": "as Zhao et al. 2010 and 2017 (zhao_2010 Eqs. (19)-(20); zhao_2017), the method the paper cites; the paper prints no definition" } } Table II, 2sigma\_u at R = 1\.20 angstrom \(the column internuclear\_distance\)\: C\_l, rows l = 1, 3, 5, of the neutral's orbital in the LB\-alpha potential \(alpha in the printed cells\); also used for the cation's orbital\. At 1\.10 angstrom compare zhao\_2010 and zhao\_2017 \(the record's notes, TC\-957\)\. jia\_2024/table4\_d1\_4 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table4_d1_4", "material": "N2++", "file": "N2++/jia_2024__table4_d1_4_N2++.csv", "table": "tbl_34e26f76cb3c", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "states": "1 1Sigma_g+ - 1 1Pi_u", "component": "perpendicular (x)", "geometry": "per row: the column internuclear_distance" } } Table IV, d\_1\-\>4\: the transition dipole between N2^2\+ states 1 \(1 1Sigma\_g\+\) and 4 \(1 1Pi\_u\) \(Table I's indices\), printed with x\-hat; rows R = 1\.00\-1\.20 angstrom \(the column internuclear\_distance\)\. SA\-CASSCF/rotated multistate CASPT2, ANO\-L, OpenMolcas \(p\. 4\); no uncertainty stated\. jia\_2024/table4\_d1\_10 ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table4_d1_10", "material": "N2++", "file": "N2++/jia_2024__table4_d1_10_N2++.csv", "table": "tbl_34e26f76cb3c", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "states": "1 1Sigma_g+ - 1 1Sigma_u+", "component": "parallel (z)", "geometry": "per row: the column internuclear_distance" } } Table IV, d\_1\-\>10\: the transition dipole between N2^2\+ states 1 \(1 1Sigma\_g\+\) and 10 \(1 1Sigma\_u\+\) \(Table I's indices\), printed with z\-hat; rows R = 1\.00\-1\.20 angstrom \(the column internuclear\_distance\)\. SA\-CASSCF/rotated multistate CASPT2, ANO\-L, OpenMolcas \(p\. 4\); no uncertainty stated\. jia\_2024/table4\_d2\_5 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table4_d2_5", "material": "N2++", "file": "N2++/jia_2024__table4_d2_5_N2++.csv", "table": "tbl_34e26f76cb3c", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "states": "1 3Pi_u - 1 3Sigma_g-", "component": "perpendicular (x)", "geometry": "per row: the column internuclear_distance" } } Table IV, d\_2\-\>5\: the transition dipole between N2^2\+ states 2 \(1 3Pi\_u\) and 5 \(1 3Sigma\_g\-\) \(Table I's indices\), printed with x\-hat; rows R = 1\.00\-1\.20 angstrom \(the column internuclear\_distance\)\. SA\-CASSCF/rotated multistate CASPT2, ANO\-L, OpenMolcas \(p\. 4\); no uncertainty stated\. jia\_2024/table4\_d2\_6 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table4_d2_6", "material": "N2++", "file": "N2++/jia_2024__table4_d2_6_N2++.csv", "table": "tbl_34e26f76cb3c", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "states": "1 3Pi_u - 1 3Pi_g", "component": "parallel (z)", "geometry": "per row: the column internuclear_distance" } } Table IV, d\_2\-\>6\: the transition dipole between N2^2\+ states 2 \(1 3Pi\_u\) and 6 \(1 3Pi\_g\) \(Table I's indices\), printed with z\-hat; rows R = 1\.00\-1\.20 angstrom \(the column internuclear\_distance\)\. SA\-CASSCF/rotated multistate CASPT2, ANO\-L, OpenMolcas \(p\. 4\); no uncertainty stated\. jia\_2024/table4\_d3\_6 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table4_d3_6", "material": "N2++", "file": "N2++/jia_2024__table4_d3_6_N2++.csv", "table": "tbl_34e26f76cb3c", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "states": "1 3Sigma_u+ - 1 3Pi_g", "component": "perpendicular (x)", "geometry": "per row: the column internuclear_distance" } } Table IV, d\_3\-\>6\: the transition dipole between N2^2\+ states 3 \(1 3Sigma\_u\+\) and 6 \(1 3Pi\_g\) \(Table I's indices\), printed with x\-hat; rows R = 1\.00\-1\.20 angstrom \(the column internuclear\_distance\)\. SA\-CASSCF/rotated multistate CASPT2, ANO\-L, OpenMolcas \(p\. 4\); no uncertainty stated\. jia\_2024/table4\_d4\_7 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table4_d4_7", "material": "N2++", "file": "N2++/jia_2024__table4_d4_7_N2++.csv", "table": "tbl_34e26f76cb3c", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "states": "1 1Pi_u - 1 1Delta_g", "component": "perpendicular (x)", "geometry": "per row: the column internuclear_distance" } } Table IV, d\_4\-\>7\: the transition dipole between N2^2\+ states 4 \(1 1Pi\_u\) and 7 \(1 1Delta\_g\) \(Table I's indices\), printed with x\-hat; rows R = 1\.00\-1\.20 angstrom \(the column internuclear\_distance\)\. SA\-CASSCF/rotated multistate CASPT2, ANO\-L, OpenMolcas \(p\. 4\); no uncertainty stated\. jia\_2024/table4\_d4\_8 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table4_d4_8", "material": "N2++", "file": "N2++/jia_2024__table4_d4_8_N2++.csv", "table": "tbl_34e26f76cb3c", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "states": "1 1Pi_u - 2 1Sigma_g+", "component": "perpendicular (x)", "geometry": "per row: the column internuclear_distance" } } Table IV, d\_4\-\>8\: the transition dipole between N2^2\+ states 4 \(1 1Pi\_u\) and 8 \(2 1Sigma\_g\+\) \(Table I's indices\), printed with x\-hat; rows R = 1\.00\-1\.20 angstrom \(the column internuclear\_distance\)\. SA\-CASSCF/rotated multistate CASPT2, ANO\-L, OpenMolcas \(p\. 4\); no uncertainty stated\. jia\_2024/table4\_d4\_9 ~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table4_d4_9", "material": "N2++", "file": "N2++/jia_2024__table4_d4_9_N2++.csv", "table": "tbl_34e26f76cb3c", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "states": "1 1Pi_u - 1 1Pi_g", "component": "parallel (z)", "geometry": "per row: the column internuclear_distance" } } Table IV, d\_4\-\>9\: the transition dipole between N2^2\+ states 4 \(1 1Pi\_u\) and 9 \(1 1Pi\_g\) \(Table I's indices\), printed with z\-hat; rows R = 1\.00\-1\.20 angstrom \(the column internuclear\_distance\)\. SA\-CASSCF/rotated multistate CASPT2, ANO\-L, OpenMolcas \(p\. 4\); no uncertainty stated\. It falls from 0\.787 at 1\.15 to 0\.530 at 1\.20 angstrom, a step much larger than at the other R \(TC\-957\)\. jia\_2024/table4\_d8\_10 ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table4_d8_10", "material": "N2++", "file": "N2++/jia_2024__table4_d8_10_N2++.csv", "table": "tbl_34e26f76cb3c", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "states": "2 1Sigma_g+ - 1 1Sigma_u+", "component": "parallel (z)", "geometry": "per row: the column internuclear_distance" } } Table IV, d\_8\-\>10\: the transition dipole between N2^2\+ states 8 \(2 1Sigma\_g\+\) and 10 \(1 1Sigma\_u\+\) \(Table I's indices\), printed with z\-hat; rows R = 1\.00\-1\.20 angstrom \(the column internuclear\_distance\)\. SA\-CASSCF/rotated multistate CASPT2, ANO\-L, OpenMolcas \(p\. 4\); no uncertainty stated\. jia\_2024/table4\_d9\_10 ~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "table4_d9_10", "material": "N2++", "file": "N2++/jia_2024__table4_d9_10_N2++.csv", "table": "tbl_34e26f76cb3c", "quantity": "transition_dipole_moment", "unit": "au", "abscissa": "label", "columns": { "internuclear_distance": "angstrom" }, "use": "check", "parameters": { "states": "1 1Pi_g - 1 1Sigma_u+", "component": "perpendicular (x)", "geometry": "per row: the column internuclear_distance" } } Table IV, d\_9\-\>10\: the transition dipole between N2^2\+ states 9 \(1 1Pi\_g\) and 10 \(1 1Sigma\_u\+\) \(Table I's indices\), printed with x\-hat; rows R = 1\.00\-1\.20 angstrom \(the column internuclear\_distance\)\. SA\-CASSCF/rotated multistate CASPT2, ANO\-L, OpenMolcas \(p\. 4\); 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.