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 <https://github.com/LupoLab/optmat/blob/main/src/optmat/data/sources/decleva_2016.toml>`__ · :doc:`Catalogue </the-data/sources>` · :doc:`Review register </register>`

DOI: `10\.48550/arxiv\.1610\.06913 <https://doi.org/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 \('Experimental ionization potentials \.\.\. can be found \.\.\. in Ref\. 35'\)\.

Register\: TC\-978\.

**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
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "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
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "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 :doc:`review register </register>` for the checks and decisions.