decleva_2016#

P. Decleva, N. Quadri, A. Perveaux, D. Lauvergnat, F. Gatti, B. Lasorne, G. J. Halasz and A. Vibok, “Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectra”, arXiv:1610.06913 (2016)

Source record · Catalogue · Review register

DOI: 10.48550/arxiv.1610.06913

Source kind: theory

Recorded technique: Ab initio vertical ionisation potentials of O3 to 19 cation states at the Franck-Condon point (the neutral’s X equilibrium), MRCI-SD(Q) with Davidson correction on CASSCF references (CASSCF(18,12)/aug-cc-pVQZ for the neutral, CASSCF(17,12)/aug-cc-pVQZ for the cation, no state averaging; MOLPRO), and the squares of the Dyson norms from the X and the B (Hartley) states; then wave-packet dynamics of a UV-pumped X/B superposition probed by 95 eV, 500 as XUV pulses, with static-DFT photoionisation cross sections and asymmetry parameters (PDF pp. 6-13).

Materials in structured entries: O3

Dataset quantities: ionization_energy

Contents: 2 datasets; 0 formulas.

Curation notes#

Identity checked on the first page: the eight authors of the citation; the library copy is the arXiv preprint (v1, 21 October 2016; ‘preprint’ in the library metadata). A later journal version, if any, is not in hand; the page numbers are the preprint’s PDF pages. O3 only.

TABLE 1 (PDF p. 18; CSV, image checked, all cells agree): ‘Ab initio ionization potentials (MRCI-SD(Q) level of theory) and I_ik, the squares of the Dyson norms (CASSCF/aug-cc-pVQZ level of theory) with respect to either X or B at the FC point. The energy difference between the X and B states is 5.78 eV.’ Both energy columns are written; the two differ by 5.77-5.79 eV in every row (checked by the extraction). The states are numbered ‘according to the order given in Ref. 35’ (Ohtsuka, Hasegawa and Nakatsuji, Chem. Phys. 332, 262 (2007)); the paper notes that its own energies put E_15 < E_14 and E_18 < E_17 (Fig. 2 caption). The FC geometry is not stated numerically; Fig. 1’s cut fixes R2 = 2.43 a.u. and alpha = 117 deg.

SQUARED DYSON NORMS (Table 1; not a curated quantity, recorded here), I(X), I(B) by state: 1 2A1 0.72, 0.08; 1 2B2 0.69, 0.09; 1 2A2 0.71, 0.41; 1 2B1 0.00, 0.00; 2 2A2 0.00, 0.00; 2 2B2 0.01, 0.01; 2 2A1 0.00, 0.02; 2 2B1 0.29, 0.24; 3 2A2 0.00, 0.00; 3 2B1 0.06, 0.02; 3 2A1 0.27, 0.32; 3 2B2 0.13, 0.41; 4 2B2 0.01, 0.03; 4 2A2 0.00, 0.00; 4 2B1 0.00, 0.00; 4 2A1 0.01, 0.01; 5 2B2 0.04, 0.02; 5 2A1 0.26, 0.11; 6 2B2 0.42, 0.04. ‘If a sudden approximation is assumed, the squares of the Dyson norms ... are proportional to the relative ionization probabilities’ (PDF p. 10).

Against experiment (mahla_2025 holds the photoelectron values): the three lowest calculated vertical energies, 12.38 (2A1), 12.51 (2B2) and 13.20 eV (2A2), lie 0.35, 0.49 and 0.34 eV below the photoelectron values Mahla & Mehnen tabulate (12.73, 13.00, 13.54 eV; mahla_2025/expt_katsumata_O3); the paper itself compares nothing (‘Experimental ionization potentials ... can be found ... in Ref. 35’).

Recorded bibliographic identity status: VALIDATED_WITH_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents.

Datasets#

decleva_2016/vertical_from_X#

{
  "id": "vertical_from_X",
  "material": "O3",
  "file": "O3/decleva_2016__vertical_from_X.csv",
  "table": "tbl_873f20c6cf53",
  "quantity": "ionization_energy",
  "unit": "eV",
  "abscissa": "label",
  "use": "check",
  "parameters": {
    "kind": "vertical",
    "final_state": "the row label (the O3+ state, C2v, numbered as Ohtsuka et al. 2007)",
    "initial_state": "X 1A1, at its equilibrium geometry"
  }
}

Table 1 (PDF p. 18), column E_j - E_X: the vertical ionisation energy from the ground state X 1A1 to cation state j at the FC point, MRCI-SD(Q). Rows labelled by the C2v cation state. Uncertainty not stated.

decleva_2016/vertical_from_B#

{
  "id": "vertical_from_B",
  "material": "O3",
  "file": "O3/decleva_2016__vertical_from_B.csv",
  "table": "tbl_873f20c6cf53",
  "quantity": "ionization_energy",
  "unit": "eV",
  "abscissa": "label",
  "use": "check",
  "parameters": {
    "kind": "vertical",
    "final_state": "the row label (the O3+ state, C2v, numbered as Ohtsuka et al. 2007)",
    "initial_state": "B (the Hartley state, 1B2), at the X state's Franck-Condon geometry"
  }
}

Table 1 (PDF p. 18), column E_j - E_B: the vertical ionisation energy from the excited B (Hartley, 1B2 / 3 1A’) state at the X state’s FC geometry, 5.78 eV above X there. Rows labelled by the C2v cation state.

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.