shiner_1993
===========

D\. Shiner, J\. M\. Gilligan, B\. M\. Cook and W\. Lichten, "H2, D2, and HD ionization potentials by accurate calibration of several iodine lines", Phys\. Rev\. A 47, 4042 \(1993\)

`Source record <https://github.com/LupoLab/optmat/blob/main/src/optmat/data/sources/shiner_1993.toml>`__ · :doc:`Catalogue </the-data/sources>` · :doc:`Review register </register>`

DOI: `10\.1103/PhysRevA\.47\.4042 <https://doi.org/10.1103/PhysRevA.47.4042>`__

**Source kind:** measurement

**Recorded technique:** Absolute frequencies of seven Doppler\-free \(saturation spectroscopy\) I2 lines near 604 nm, measured by interferometric comparison with an iodine\-stabilised He\-Ne laser at 633 nm \(accuracy 250 kHz, the day\-to\-day standard deviation\)\. They recalibrate Gilligan & Eyler's \(1992\) two\-photon EF \<\- X transition energies of H2, D2 and HD \(Table III\); the ionisation potentials \(Table IV\) combine these with the published EF \-\> ionisation\-limit intervals from high Rydberg states \(McCormack et al\. 1989; Jungen et al\. 1990, 1992; Gilligan & Eyler 1992\) \(pp\. 4042\-4044\)\.

**Materials in structured entries:** D2, H2

**Dataset quantities:** ionization\_energy

**Contents:** 5 datasets; 0 formulas.

Curation notes
--------------

PDF pages 1\-4 = journal pages 4042\-4045\. Identity checked on the first page\.

EXTRACTED\: Table IV \(p\. 4044, tbl\_f2f1c838c202, cells only; image checked\), 'Ionization potential of H2, HD, and D2 \(cm^\-1\)'\: \- H2, 124 417\.507\(12\) cm^\-1, footnote a 'Reference \[2\] and Table III'\: McCormack et al\.'s \(Phys\. Rev\. A 39, 2260 \(1989\)\) EF \-\> limit measurement combined with this paper's EF \<\- X energies\. The paper's own combination\: primary\. \- H2, 124 417\.484\(17\) cm^\-1, footnote c 'Reference \[3\], Table III, and Ref\. \[24\]' \(Jungen et al\., J\. Chem\. Phys\. 93, 2289 \(1990\), and Ch\. Jungen, private communication\)\: primary likewise\. The two H2 values differ by 0\.023 cm^\-1 \(1\.1 combined sigma\)\. \- D2, 124 745\.353\(24\) cm^\-1, footnote e 'Reference \[4\], which uses the results given in Table III'\: the value of Jungen et al\., J\. Mol\. Spectrosc\. 153, 11 \(1992\), which already used Shiner et al\.'s calibration; recorded as reproduced from it\. \(liu\_2010's Table IV attributes the same number both to Gilligan & Eyler 1992 with Jungen et al\. 1992 and to this paper\.\) \- The ab initio column, footnote b 'Reference \[18\]' \(W\. Kolos, private communication\)\: 'the results of new ab initio calculations by Kolos and Rychlewski \[17\]' \(p\. 4044\)\: H2 124 417\.471, D2 124 745\.377 cm^\-1, reproduced\. The ionisation levels are not stated; the values \(H2 near 124 417\.5 cm^\-1, D2 124 745\.35 cm^\-1\) are those of the rotationless N = 0 \-\> N\+ = 0 interval \(compare liu\_2010 and holsch\_2019\)\. The uncertainties are not given a confidence level; the iodine calibration's 250 kHz is a day\-to\-day standard deviation \(p\. 4043\), and 'the uncertainty in the energy interval from the EF state to the ionization limit now dominates the errors' \(p\. 4044\)\. In eV \(not printed; hc = 1\.239841984e\-4 eV cm\)\: 124 417\.507 cm^\-1 = 15\.425805 eV; 124 417\.484 = 15\.425802 eV; 124 745\.353 = 15\.466453 eV\.

DISCUSSION \(p\. 4044\)\: theory and experiment agree except for 'the three\-standard\-deviation discrepancy between the theoretical value of the ionization potential of H2 and the measured value obtained by combining the Rydberg state measurements by McCormack et al\. \[2\] with the improved EF state energies'; Kolos's earlier binding energies \(Kolos, Szalewicz & Monkhorst 1986\) 'must be corrected by 0\.065, 0\.016, and 0\.041 cm^\-1' for H2, D2 and HD\.

NOT EXTRACTED \(notes only\)\: HD \(not a curated species\)\: 124 568\.481\(12\) cm^\-1 \(footnote d, Gilligan & Eyler 1992 and Table III\), ab initio 124 568\.465, difference \+0\.016\(12\)\. The difference column \(\+0\.036\(12\), \+0\.013\(17\), \-0\.024\(24\) for H2 a, H2 c, D2\)\: derived\. Table III \(p\. 4044\)\: EF \<\- X transition energies \(cm^\-1\)\: H2 Q\(0\) 99 164\.782\(3\), Q\(1\) 99 109\.727\(3\); D2 Q\(0\) 99 461\.440\(3\), Q\(1\) 99 433\.710\(3\), Q\(2\) 99 378\.387\(2\); HD Q\(0\) 99 301\.340\(3\), Q\(1\) 99 259\.912\(3\)\. Tables I, II, V\: iodine line frequencies \(out of scope\)\.

**Recorded bibliographic identity status:** VALIDATED\_WITH\_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents.

Datasets
--------

shiner\_1993/mccormack\_H2
~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "mccormack_H2",
     "material": "H2",
     "file": "H2/shiner_1993__mccormack_H2.csv",
     "table": "tbl_f2f1c838c202",
     "quantity": "ionization_energy",
     "unit": "cm-1",
     "abscissa": "label",
     "use": "primary",
     "parameters": {
       "kind": "adiabatic",
       "final_state": "X+ 2Sigma_g+ (v+ = 0), rotationless level (not stated; record notes)"
     },
     "uncertainty": {
       "column": true,
       "level": "not stated"
     }
   }

Table IV, H2, footnote a \('Reference \[2\] and Table III'\)\: McCormack et al\.'s Rydberg\-state measurement with this paper's recalibrated EF \<\- X energies\. Levels not stated \(rotationless, by comparison; record notes\)\. Level of \(12\) not stated\.

shiner\_1993/jungen\_1990\_H2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "jungen_1990_H2",
     "material": "H2",
     "file": "H2/shiner_1993__jungen_1990_H2.csv",
     "table": "tbl_f2f1c838c202",
     "quantity": "ionization_energy",
     "unit": "cm-1",
     "abscissa": "label",
     "use": "primary",
     "parameters": {
       "kind": "adiabatic",
       "final_state": "X+ 2Sigma_g+ (v+ = 0), rotationless level (not stated; record notes)"
     },
     "uncertainty": {
       "column": true,
       "level": "not stated"
     }
   }

Table IV, H2, footnote c \('Reference \[3\], Table III, and Ref\. \[24\]'\)\: Jungen et al\.'s 1990 Rydberg analysis with this paper's EF \<\- X energies and a private communication from Jungen\. Levels not stated \(record notes\)\. Level of \(17\) not stated\.

shiner\_1993/jungen\_1992\_D2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "jungen_1992_D2",
     "material": "D2",
     "file": "D2/shiner_1993__jungen_1992_D2.csv",
     "table": "tbl_f2f1c838c202",
     "quantity": "ionization_energy",
     "unit": "cm-1",
     "abscissa": "label",
     "use": "reproduced",
     "reproduced_from": [
       "Ch. Jungen, I. Dabrowski, G. Herzberg and M. Vervloet, J. Mol. Spectrosc. 153, 11 (1992)"
     ],
     "parameters": {
       "kind": "adiabatic",
       "final_state": "X+ 2Sigma_g+ (v+ = 0), rotationless level (not stated; record notes)"
     },
     "uncertainty": {
       "column": true,
       "level": "not stated"
     }
   }

Table IV, D2, footnote e\: 'Reference \[4\], which uses the results given in Table III'\. Jungen et al\.'s value, computed with this paper's calibration of the EF \<\- X energies\. Levels not stated \(record notes\)\.

shiner\_1993/ab\_initio\_H2
~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "ab_initio_H2",
     "material": "H2",
     "file": "H2/shiner_1993__ab_initio_H2.csv",
     "table": "tbl_f2f1c838c202",
     "quantity": "ionization_energy",
     "unit": "cm-1",
     "abscissa": "label",
     "use": "reproduced",
     "reproduced_from": [
       "W. Kolos (private communication), the calculations of W. Kolos and J. Rychlewski (unpublished; J. Chem. Phys. 98, 3960 (1993))"
     ],
     "parameters": {
       "kind": "adiabatic",
       "final_state": "X+ 2Sigma_g+ (v+ = 0), rotationless level (not stated; record notes)"
     }
   }

Table IV, 'Ab initio theory', footnote b \(Ref\. \[18\], Kolos, private communication\)\: 'new ab initio calculations by Kolos and Rychlewski \[17\]' \(p\. 4044\)\. No uncertainty given\. The published reference in brackets is liu\_2010's citation \(Ref\. 35\) for the same D2 number\.

shiner\_1993/ab\_initio\_D2
~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "ab_initio_D2",
     "material": "D2",
     "file": "D2/shiner_1993__ab_initio_D2.csv",
     "table": "tbl_f2f1c838c202",
     "quantity": "ionization_energy",
     "unit": "cm-1",
     "abscissa": "label",
     "use": "reproduced",
     "reproduced_from": [
       "W. Kolos (private communication), the calculations of W. Kolos and J. Rychlewski (unpublished; J. Chem. Phys. 98, 3960 (1993))"
     ],
     "parameters": {
       "kind": "adiabatic",
       "final_state": "X+ 2Sigma_g+ (v+ = 0), rotationless level (not stated; record notes)"
     }
   }

Table IV, 'Ab initio theory', footnote b\: 124 745\.377 cm^\-1, no uncertainty; the same number as liu\_2010/kolos\_1993\_D2\.

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.