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 · Catalogue · 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#
{
"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 <index>@<R>, 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#
{
"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 <orbital>@<R>) 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#
{
"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 <orbital>@<R>) 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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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#
{
"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 review register for the checks and decisions.