jhanwar_1982
============

B\. L\. Jhanwar and W\. J\. Meath, "Dipole oscillator strength distributions, sums, and dispersion energy coefficients for CO and CO2", Chem\. Phys\. 67, 185 \(1982\)

`Source record <https://github.com/LupoLab/optmat/blob/main/src/optmat/data/sources/jhanwar_1982.toml>`__ · :doc:`Catalogue </the-data/sources>` · :doc:`Review register </register>`

DOI: `10\.1016/0301\-0104\(82\)85033\-7 <https://doi.org/10.1016/0301-0104%2882%2985033-7>`__

**Source kind:** compilation

**Recorded technique:** Constrained dipole oscillator strength distributions \(DOSDs\) as in Zeiss et al\. \(1977\)\: measured photoabsorption and fast\-electron energy\-loss data \(CO\: Sun and Weissler, Huffman et al\., Cairns and Samson, Cook et al\., Lee et al\., Watson et al\., Samson and Gardner, the 1976 dipole \(e,e\) data of Ref\. \[17\], de Reilhac and Damany, Cole and Dexter; CO2\: Inn et al\., Nakata et al\., Cairns and Samson, Cook et al\., Lee et al\., Watson et al\., de Reilhac and Damany, Hitchcock et al\., Person and Nicole\), mixture rules sigma\(CO\) = sigma\(C\) \+ sigma\(O2\)/2 and sigma\(CO2\) = sigma\(C\) \+ sigma\(O2\) at high energy \(Eqs\. \(1\)\-\(2\)\), the Born formulae above 1e9 eV, and for CO2 the infrared bands \(0\.0827, 0\.2913, 0\.4481, 0\.4607 eV\) from Thorndike's and Eggers and Crawford's band intensities\. The initial DOSDs \(24 regions for CO, 21 for CO2\) are adjusted by weighted least squares to the TRK sum rule and molar refractivities\: CO at 5462 A \(Watson and Ramaswamy\) and 1672 A \(Smith et al\.\); CO2 at 6440 A \(Watson and Ramaswamy\) and 2379 A \(Koch\), and for the total DOSD also Newell and Baird's refractive index at 6280\.2e4 A \(47\.736 GHz\)\. The recommended DOSD is the one of least total adjustment \(pp\. 186\-188\)\.

**Materials in structured entries:** CO, CO2

**Dataset quantities:** cauchy\_moment, interval\_oscillator\_strength, oscillator\_strength

**Contents:** 21 datasets; 3 formulas.

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

Values per molecule\. The UV \(electronic, 'UV and higher energy'\) DOSDs exclude the vibrational transitions; the CO2 'total' DOSD includes the infrared bands\. Sums S\_k = integral of \(E/2R\)^k df/dE \(Eq\. \(5\)\), atomic units; S\_\-2 is the static polarizability in a0^3\. The tables print powers of ten in parentheses \(13\.79\(3\) = 13\.79e3\); stored in e\-notation, digits unchanged\.

Constraints \(p\. 186\)\: the refractivity values used are not printed; Watson and Ramaswamy \(watson\_1936\) for CO and CO2, Smith, Huber and Parkinson \(1976, smith\_1976\) for CO at 1672 A, Koch \(1913\) for CO2 at 2379 A, Newell and Baird \(1965\) for CO2's microwave index\. So the sums are not independent of those data \(as kumar\_1985\)\: checks\. Accuracy \(p\. 191\)\: 'the S\_k corresponding to the UV and higher photon energy part of the DOSD are very reliable until k \< \-8 while the S\_k evaluated with the total DOSD for CO2 probably become less reliable for the larger negative values of k'; the error estimates of the earlier work assume refractivity constraints reliable to a few tenths of a per cent; no numbers are given here\. Molar refractivities from the DOSDs \(Figs\. 1\-3, figures only\)\: CO within 0\.01 % of the experimental data except Smith et al\. \(up to 0\.3 % above\); CO2 \(UV DOSD\) within 0\.03 % of Cuthbertson, Koch, and Watson and Ramaswamy \(2379\-6709 A\); Old et al\.'s and Bideau\-Mehu et al\.'s CO2 refractivities 'should be lowered by 0\.67%' \(their second virial coefficient B = 0\.22 cm^3/mol at 273\.2 K is too small; here \-149\.7 cm^3/mol\), after which Old et al\.'s agree to 0\.06 % in the visible \(p\. 189\); Wetterblad's are up to 1\.5 % high\.

Tables 1 and 2 \(pp\. 187\-188; Table 1's caption is printed in the text above it and is not attached in the extraction\)\: the recommended DOSDs integrated over energy regions \(eV\) \(interval datasets, checks\); CO sums to 14\.002, CO2 UV to 22\.0015, CO2 total \(with the infrared 0\.000155\) to 22\.0017 \(checked 2026\-09\-27\)\. The initial\-data columns \(one value per reference, several per cell\) are not extracted\. Table 2's last lower edge is illegible in the scan \(extracted '10^2'\); it is 10^4 \(structural, the regions being contiguous\)\. Table 2's IR row\: 0\.000155 from Thorndike \(0\.0827, 0\.2913 eV bands\) and Eggers and Crawford \(0\.4481, 0\.4607 eV\) \(note a\); 0\.000135 and 0\.000123 \(Eggers and Crawford for all bands, note b\) are initial values, not extracted\.

Tables 3 and 4 \(pp\. 191, 192\)\: recommended S\_k \(k = 2, 1, \-1, \-2, \-3, \-4, \-6, \-8, \-10\) and literature values\: the SCF sum\-rule values of Mulder and Meath \(1981; a\), the Cauchy moments of Parker and Pack \(CO; b\) and Pack \(CO2; b\), Watson and Ramaswamy's S\_\-2 \(c\), uncoupled Hartree\-Fock \(Liebmann and Moskowitz, CO; d\) and Hartree\-Fock \(Morrison and Hay, CO2; d\), and Mulder, Thomas and Meath's non\-empirical Kirkwood and Unsold values \(e; the pair 'X and Y', read as Unsold then Kirkwood, see tools/extract/jhanwar\_1982\.py\)\. Table 4's 'S\_\-5' row is S\_\-8 \(poor scan; reproduced by the pseudo\-DOSD\)\. Watson and Ramaswamy's CO2 'total' S\_\-2, 19\.68, is from dielectric\-constant measurements \(p\. 191\); the text \(p\. 191\) says the recommended total 19\.79 is 'slightly higher \(by about 0\.6%\)'\. The paper's apparent errors of the Cauchy moments S\_\-4, S\_\-6, S\_\-8\: CO \-0\.9, 7\.5, 17\.5 %; CO2 \-3\.4, 11\.3, 16\.5 %; Pack's CO2 total S\_\-2 is 0\.6 % low because of 'an unnecessary correction for non\-ideal behaviour' of Newell and Baird's index \(p\. 192\)\.

Table 5 \(p\. 194\)\: ten\-term UV pseudo\-DOSDs \(E\_i in units of 2R, i\.e\. hartree; f\_i\) fitted to S\_k, k = 2 \.\.\. \-17 \(formulas pseudospectrum\_CO, pseudospectrum\_CO2\), and in its footnote a fourteen\-term total CO2 pseudo\-DOSD \(four IR bands and ten UV terms; formula pseudospectrum\_CO2\_total, one printed value corrected\)\. They reproduce Tables 3\-4's sums \(formula checks\)\. Section 2\.4 \(pp\. 192\-193\)\: Berkowitz's \(1979\) CO integrated strengths 0\.483 \(8\.0\-11\.8 eV, Lassettre and Skerbele\), 0\.7921 and 0\.8165 \(12\-14 eV, from Huffman et al\. and Cook et al\.\), 2\.386 and 1\.479 \(14\-20\.7 eV\), against the authors' own integrations of the graphs, 0\.494, 0\.712, 1\.88 and 1\.54; Berkowitz's CO2 S\_0 = 21\.10 and S\_\-2 = 16\.7 \(preliminary\) and his S\_\-1 13\.48 and 14\.59\: in notes only\.

Section 3 \(pp\. 193\-197\)\: C6 dispersion coefficients \(Table 6\: CO and CO2 with H2, N2, O2, CO, CO2, and Pade bounds; Table 7\: Pade bounds for CO\-CO and CO2\-CO2 with mixed Cauchy/DOSD inputs; C6\(CO\-CO\) = 81\.40, C6\(CO2\-CO2\) = 158\.7, total with IR 161\.3 hartree bohr^6\)\: no quantity, not extracted\.

olney\_1997 quotes this paper's sums as its Meath DOSD comparison rows for CO and CO2 \(see that record\)\.

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

Datasets
--------

jhanwar\_1982/dosd\_CO
~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "dosd_CO",
     "material": "CO",
     "file": "CO/jhanwar_1982__dosd_CO.csv",
     "table": "tbl_025ed8b378b2",
     "quantity": "interval_oscillator_strength",
     "abscissa_unit": "eV",
     "columns": {
       "x_upper": "eV"
     },
     "use": "check"
   }

Table 1 'Recommended values'\: the constrained CO DOSD integrated over 24 energy regions, 7\.7 eV to infinity \(row = the region, x and x\_upper its edges; the reference of each region's data in the printed cell, \(M\) the mixture rule\)\. Sums to 14\.002 \(S\_0 = 14\)\. Constrained to refractivities \(source notes\)\: a check\.

jhanwar\_1982/dosd\_uv\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "dosd_uv_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__dosd_uv_CO2.csv",
     "table": "tbl_abfee4bd8e42",
     "quantity": "interval_oscillator_strength",
     "abscissa_unit": "eV",
     "columns": {
       "x_upper": "eV"
     },
     "use": "check"
   }

Table 2 'Recommended values, UV and higher energy spectrum'\: the constrained electronic CO2 DOSD integrated over 21 energy regions, 7\.3 eV to infinity \(row = the region; x and x\_upper its edges; the last lower edge read as 10^4, source notes\)\. Sums to 22\.0015\. A check\.

jhanwar\_1982/dosd\_total\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "dosd_total_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__dosd_total_CO2.csv",
     "table": "tbl_abfee4bd8e42",
     "quantity": "interval_oscillator_strength",
     "abscissa_unit": "eV",
     "columns": {
       "x_upper": "eV"
     },
     "use": "check"
   }

Table 2 'Recommended values, total \(including IR\) spectrum'\: the constrained total CO2 DOSD over the same 21 regions \(its infrared part is infrared\_CO2\); with the infrared it sums to 22\.0017\. Constrained also to Newell and Baird's microwave index\. A check\.

jhanwar\_1982/infrared\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "infrared_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__infrared_CO2.csv",
     "table": "tbl_abfee4bd8e42",
     "quantity": "oscillator_strength",
     "abscissa": "label",
     "use": "check"
   }

Table 2 'infrared' row, total column\: the summed oscillator strength of the four infrared bands \(0\.0827, 0\.2913, 0\.4481 and 0\.4607 eV\) of the total DOSD, 0\.000155, from Thorndike's \(first two\) and Eggers and Crawford's \(last two\) band intensities \(note a\)\. The individual band strengths are in the total pseudo\-DOSD's IR terms \(formula pseudospectrum\_CO2\_total\)\.

jhanwar\_1982/moments\_CO
~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "moments_CO",
     "material": "CO",
     "file": "CO/jhanwar_1982__moments_CO.csv",
     "table": "tbl_61308cacb9a8",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "check"
   }

Table 3 'Recommended values'\: the CO DOSD's dipole sums S\_k, k = 2, 1, \-1, \-2, \-3, \-4, \-6, \-8, \-10 \(rows k\), atomic units\. Constrained to refractivity data \(source notes\)\: a check\. No uncertainty stated\.

jhanwar\_1982/moments\_uv\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "moments_uv_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__moments_uv_CO2.csv",
     "table": "tbl_b9eb3fd4a103",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "check"
   }

Table 4 'Recommended values', first line of each cell\: the electronic \(UV and higher energy\) CO2 DOSD's S\_k \(rows k\); S\_\-2 = 17\.51 is the electronic static polarizability\. Constrained to refractivity data \(source notes\)\: a check\. No uncertainty stated\.

jhanwar\_1982/moments\_total\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "moments_total_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__moments_total_CO2.csv",
     "table": "tbl_b9eb3fd4a103",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "check"
   }

Table 4 'Recommended values', second line of each cell\: the total \(including IR\) CO2 DOSD's S\_k \(rows k; the row printed 'S\_\-5' is S\_\-8\); S\_\-2 = 19\.79 is the total \(electronic plus vibrational\) static polarizability, the lower k dominated by the infrared bands and 'probably \.\.\. less reliable' \(p\. 191\)\. Constrained to refractivity data \(source notes\)\: a check\. No uncertainty stated\.

jhanwar\_1982/mulder\_1981\_CO
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "mulder_1981_CO",
     "material": "CO",
     "file": "CO/jhanwar_1982__mulder_1981_CO.csv",
     "table": "tbl_61308cacb9a8",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "F. Mulder and W. J. Meath, Mol. Phys. 42, 629 (1981)"
     ]
   }

Table 3 literature column\: dipole sums \(rows k\); a double\-zeta basis\-set SCF sum\-rule result \(note a\)\.

jhanwar\_1982/parker\_1976\_CO
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "parker_1976_CO",
     "material": "CO",
     "file": "CO/jhanwar_1982__parker_1976_CO.csv",
     "table": "tbl_61308cacb9a8",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "G. A. Parker and R. T Pack, J. Chem. Phys. 64, 2010 (1976)"
     ]
   }

Table 3 literature column\: dipole sums \(rows k\); Cauchy moments fitted to experimental refractive\-index data \(note b\); apparent errors of S\_\-4, S\_\-6, S\_\-8 \-0\.9, 7\.5, 17\.5 % \(p\. 192\)\.

jhanwar\_1982/watson\_1936\_CO
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "watson_1936_CO",
     "material": "CO",
     "file": "CO/jhanwar_1982__watson_1936_CO.csv",
     "table": "tbl_61308cacb9a8",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "watson_1936"
     ]
   }

Table 3 literature column\: dipole sums \(rows k\); obtained by Watson and Ramaswamy from their refractive\-index data \(note c\); 'in excellent agreement' with the DOSD value\.

jhanwar\_1982/liebmann\_1971\_CO
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "liebmann_1971_CO",
     "material": "CO",
     "file": "CO/jhanwar_1982__liebmann_1971_CO.csv",
     "table": "tbl_61308cacb9a8",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "S. P. Liebmann and J. W. Moskowitz, J. Chem. Phys. 54, 3622 (1971)"
     ]
   }

Table 3 literature column\: dipole sums \(rows k\); uncoupled Hartree\-Fock \(note d\)\.

jhanwar\_1982/mulder\_1980\_unsold\_CO
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "mulder_1980_unsold_CO",
     "material": "CO",
     "file": "CO/jhanwar_1982__mulder_1980_unsold_CO.csv",
     "table": "tbl_61308cacb9a8",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "F. Mulder, G. F. Thomas and W. J. Meath, Mol. Phys. 41, 249 (1980)"
     ]
   }

Table 3 literature column\: dipole sums \(rows k\); non\-empirical generalized Unsold result with a double\-zeta SCF wavefunction \(note e; the first of the printed pair, see the source notes\)\.

jhanwar\_1982/mulder\_1980\_kirkwood\_CO
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "mulder_1980_kirkwood_CO",
     "material": "CO",
     "file": "CO/jhanwar_1982__mulder_1980_kirkwood_CO.csv",
     "table": "tbl_61308cacb9a8",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "F. Mulder, G. F. Thomas and W. J. Meath, Mol. Phys. 41, 249 (1980)"
     ]
   }

Table 3 literature column\: dipole sums \(rows k\); non\-empirical generalized Kirkwood result with a double\-zeta SCF wavefunction \(note e; the second of the printed pair\: for CO it 'fortuitously' agrees very well with the DOSD, p\. 191\)\.

jhanwar\_1982/mulder\_1981\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "mulder_1981_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__mulder_1981_CO2.csv",
     "table": "tbl_b9eb3fd4a103",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "F. Mulder and W. J. Meath, Mol. Phys. 42, 629 (1981)"
     ]
   }

Table 4 literature column\: dipole sums \(rows k\); a double\-zeta basis\-set SCF sum\-rule result \(note a\)\.

jhanwar\_1982/pack\_1974\_uv\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "pack_1974_uv_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__pack_1974_uv_CO2.csv",
     "table": "tbl_b9eb3fd4a103",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "R. T Pack, J. Chem. Phys. 61, 2091 (1974)"
     ]
   }

Table 4 literature column\: dipole sums \(rows k\); Cauchy moments fitted to experimental refractive\-index data, electronic part \(note b\); apparent errors of S\_\-4, S\_\-6, S\_\-8 \-3\.4, 11\.3, 16\.5 % \(p\. 192\)\.

jhanwar\_1982/watson\_1936\_uv\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "watson_1936_uv_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__watson_1936_uv_CO2.csv",
     "table": "tbl_b9eb3fd4a103",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "watson_1936"
     ]
   }

Table 4 literature column\: dipole sums \(rows k\); Watson and Ramaswamy's electronic S\_\-2 from their refractive\-index data \(note c\)\.

jhanwar\_1982/morrison\_1977\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "morrison_1977_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__morrison_1977_CO2.csv",
     "table": "tbl_b9eb3fd4a103",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "M. A. Morrison and P. J. Hay, J. Phys. B 10, L647 (1977)"
     ]
   }

Table 4 literature column\: dipole sums \(rows k\); Hartree\-Fock \(note d\)\.

jhanwar\_1982/mulder\_1980\_unsold\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "mulder_1980_unsold_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__mulder_1980_unsold_CO2.csv",
     "table": "tbl_b9eb3fd4a103",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "F. Mulder, G. F. Thomas and W. J. Meath, Mol. Phys. 41, 249 (1980)"
     ]
   }

Table 4 literature column\: dipole sums \(rows k\); non\-empirical generalized Unsold result with a double\-zeta SCF wavefunction \(note e; the first of the printed pair, see the source notes\)\.

jhanwar\_1982/mulder\_1980\_kirkwood\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "mulder_1980_kirkwood_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__mulder_1980_kirkwood_CO2.csv",
     "table": "tbl_b9eb3fd4a103",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "F. Mulder, G. F. Thomas and W. J. Meath, Mol. Phys. 41, 249 (1980)"
     ]
   }

Table 4 literature column\: dipole sums \(rows k\); non\-empirical generalized Kirkwood result with a double\-zeta SCF wavefunction \(note e; the second of the printed pair\: for CO it 'fortuitously' agrees very well with the DOSD, p\. 191\)\.

jhanwar\_1982/pack\_1974\_total\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "pack_1974_total_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__pack_1974_total_CO2.csv",
     "table": "tbl_b9eb3fd4a103",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "R. T Pack, J. Chem. Phys. 61, 2091 (1974)"
     ]
   }

Table 4 literature column\: dipole sums \(rows k\); total \(with Pack's effective three\-band infrared representation; S\_\-2 = 19\.66 used as a constraint, 0\.6 % low because of an unnecessary non\-ideality correction to Newell and Baird's index, p\. 192\) \(note b\)\.

jhanwar\_1982/watson\_1936\_total\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "watson_1936_total_CO2",
     "material": "CO2",
     "file": "CO2/jhanwar_1982__watson_1936_total_CO2.csv",
     "table": "tbl_b9eb3fd4a103",
     "quantity": "cauchy_moment",
     "unit": "au",
     "abscissa": "order",
     "abscissa_unit": "1",
     "use": "reproduced",
     "reproduced_from": [
       "watson_1936"
     ]
   }

Table 4 literature column\: dipole sums \(rows k\); Watson and Ramaswamy's total polarizability from their dielectric\-constant measurements \(note c; p\. 191\)\.

Formulas
--------

jhanwar\_1982/pseudospectrum\_CO
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "pseudospectrum_CO",
     "form": "oscillator",
     "energy_unit": "hartree",
     "terms": {
       "f": [
         "0.326201e-1",
         "0.120358e0",
         "0.119306e0",
         "0.845679e0",
         "0.140157e1",
         "0.250936e1",
         "0.312302e1",
         "0.215790e1",
         "0.356261e1",
         "0.127588e0"
       ],
       "E": [
         "0.293516e0",
         "0.315616e0",
         "0.385221e0",
         "0.484649e0",
         "0.646900e0",
         "0.986996e0",
         "0.173652e1",
         "0.415112e1",
         "0.234227e2",
         "0.303893e3"
       ]
     },
     "range_nm": [
       170.8,
       "inf"
     ],
     "material": "CO",
     "equation": "Table 5, p. 194, with Eq. (7); alpha(omega) = sum_i f_i / (E_i^2 - omega^2)",
     "printed": "(E_i, f_i), E_i in units of 2R (hartree), powers of ten in parentheses: (0.293516(0), 0.326201(-1)); (0.315616(0), 0.120358(0)); (0.385221(0), 0.119306(0)); (0.484649(0), 0.845679(0)); (0.646900(0), 0.140157(1)); (0.986996(0), 0.250936(1)); (0.173652(1), 0.312302(1)); (0.415112(1), 0.215790(1)); (0.234227(2), 0.356261(1)); (0.303893(3), 0.127588(0))",
     "variable": "omega: photon energy (angular frequency) in hartree; alpha in atomic units",
     "state": "none (per molecule)",
     "density": "none",
     "range": "The pseudo-DOSD represents the UV DOSD's sums; its lowest pole is at 0.293516(0) (in 2R). range_nm lower bound = 1.1 x the lowest pole's wavelength is the extractor's choice (as kumar_2010_supplement, TC-119), not the paper's; the paper states only that C6 values agree with the DOSD's 'to well within the error (about 1%)'.",
     "check": "S(k) = sum f_i E_i^k reproduces Table 3's recommended (UV) sums to their printed digits: S_2 = 13787 (13.79(3)), S_1 = 140.49, S_0 = 14.000, S_-1 = 9.7269 (97.27(-1)), S_-2 = 13.084 (13.08), S_-3 = 23.048, S_-4 = 48.269, S_-6 = 296.50 (29.65(1)), S_-8 = 2386.9, S_-10 = 22097 (22.10(3)) (computed 2026-09-27). Terms equal Table 5 (asserted by tools/extract/jhanwar_1982.py)."
   }

A ten\-term pseudo\-DOSD fitted \(Margoliash and Meath's method\) to S\_k, k = 2 \.\.\. \-17, of the recommended UV DOSD; electronic only\. Not independent of the refractivity data that constrain the DOSD \(source notes\)\: a check against those data, not a fit to them\.

jhanwar\_1982/pseudospectrum\_CO2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "pseudospectrum_CO2",
     "form": "oscillator",
     "energy_unit": "hartree",
     "terms": {
       "f": [
         "0.898793e-3",
         "0.711618e-2",
         "0.418446e0",
         "0.137807e1",
         "0.192615e1",
         "0.368978e1",
         "0.524033e1",
         "0.362194e1",
         "0.551640e1",
         "0.200838e0"
       ],
       "E": [
         "0.281342e0",
         "0.315598e0",
         "0.412900e0",
         "0.492687e0",
         "0.685497e0",
         "0.104227e1",
         "0.181753e1",
         "0.425164e1",
         "0.251843e2",
         "0.321398e3"
       ]
     },
     "range_nm": [
       178.1,
       "inf"
     ],
     "material": "CO2",
     "equation": "Table 5, p. 194, with Eq. (7); alpha(omega) = sum_i f_i / (E_i^2 - omega^2)",
     "printed": "(E_i, f_i), E_i in units of 2R (hartree), powers of ten in parentheses: (0.281342(0), 0.898793(-3)); (0.315598(0), 0.711618(-2)); (0.412900(0), 0.418446(0)); (0.492687(0), 0.137807(1)); (0.685497(0), 0.192615(1)); (0.104227(1), 0.368978(1)); (0.181753(1), 0.524033(1)); (0.425164(1), 0.362194(1)); (0.251843(2), 0.551640(1)); (0.321398(3), 0.200838(0))",
     "variable": "omega: photon energy (angular frequency) in hartree; alpha in atomic units",
     "state": "none (per molecule)",
     "density": "none",
     "range": "The pseudo-DOSD represents the UV DOSD's sums; its lowest pole is at 0.281342(0) (in 2R). range_nm lower bound = 1.1 x the lowest pole's wavelength is the extractor's choice (as kumar_2010_supplement, TC-119), not the paper's; the paper states only that C6 values agree with the DOSD's 'to well within the error (about 1%)'.",
     "check": "S(k) = sum f_i E_i^k reproduces Table 4's recommended (UV) sums to their printed digits: S_2 = 24333 (24.33(3)), S_1 = 234.42, S_0 = 22.000, S_-1 = 14.141, S_-2 = 17.505 (17.51), S_-3 = 27.893, S_-4 = 50.986, S_-6 = 211.39 (21.14(1)), S_-8 = 1029.6 (10.30(2)), S_-10 = 5642.2 (56.42(2)) (computed 2026-09-27). Terms equal Table 5 (asserted by tools/extract/jhanwar_1982.py)."
   }

A ten\-term pseudo\-DOSD fitted \(Margoliash and Meath's method\) to S\_k, k = 2 \.\.\. \-17, of the recommended UV DOSD; electronic only\. Not independent of the refractivity data that constrain the DOSD \(source notes\)\: a check against those data, not a fit to them\.

jhanwar\_1982/pseudospectrum\_CO2\_total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

.. code-block:: text

   {
     "id": "pseudospectrum_CO2_total",
     "material": "CO2",
     "equation": "Table 5, footnote a, p. 194, with Eq. (7)",
     "printed": "[E_n, f_n]_IR = [0.303914(-2), 0.915051(-5)], [0.107050(-1), 0.143215(-3)], [0.164672(-1), 0.114874(-5)], [0.169303(-1), 0.177665(-5)] and [E_i, f_i] = [0.281349, 0.892260(-3)], [0.315629, 0.707512(-2)], [0.413133, 0.400204], [0.493245, 0.136979(1)], [0.685598, 0.197487(1)], [0.104229(1), 0.377900(1)], [0.181164(1), 524045(1)], [0.424677(1), 0.356580(1)], [0.252331(2), 0.546259(1)], [0.321871(3), 0.200168]",
     "variable": "E: excitation energy in units of 2R (hartree); f: oscillator strength; alpha(omega) = sum f / (E^2 - omega^2) in atomic units. E1-E4, f1-f4 are the infrared bands, E5-E14, f5-f14 the effective UV terms",
     "state": "none (per molecule)",
     "density": "none",
     "range": "the static and long-wavelength dipole properties including the infrared ('the total ... dipole properties'); not near or between the infrared bands",
     "coefficients": {
       "E1": "0.303914e-2",
       "f1": "0.915051e-5",
       "E2": "0.107050e-1",
       "f2": "0.143215e-3",
       "E3": "0.164672e-1",
       "f3": "0.114874e-5",
       "E4": "0.169303e-1",
       "f4": "0.177665e-5",
       "E5": "0.281349",
       "f5": "0.892260e-3",
       "E6": "0.315629",
       "f6": "0.707512e-2",
       "E7": "0.413133",
       "f7": "0.400204",
       "E8": "0.493245",
       "f8": "0.136979e1",
       "E9": "0.685598",
       "f9": "0.197487e1",
       "E10": "0.104229e1",
       "f10": "0.377900e1",
       "E11": "0.181164e1",
       "f11": "524045e1",
       "E12": "0.424677e1",
       "f12": "0.356580e1",
       "E13": "0.252331e2",
       "f13": "0.546259e1",
       "E14": "0.321871e3",
       "f14": "0.200168"
     },
     "check": "With f11 corrected, S(k) = sum f E^k reproduces Table 4's total sums to their printed digits: S_2 = 24303 (24.30(3)), S_1 = 233.04, S_0 = 22.001, S_-1 = 14.244 (14.24), S_-2 = 19.791 (19.79), S_-3 = 471.10 (47.11(1)), S_-4 = 118254 (11.83(4)), S_-6 = 1.1708e10 (11.71(9)), S_-8 = 1.2581e15 (12.58(14)), S_-10 = 1.3613e20 (13.61(19)) (computed 2026-09-27).",
     "corrections": [
       {
         "term": "f11",
         "printed": "524045e1",
         "corrected": "0.524045e1",
         "reason": "The seventh UV strength is printed '524045(1)' without its leading '0.', i.e. 5.24e6, which would make S_0 about 5.2e6 instead of 22; every other strength is printed 0.xxxxxx(n), and the UV pseudo-DOSD of Table 5 has 0.524033(1) at the same position. With 0.524045(1) the fourteen terms reproduce Table 4's total sums (check).",
         "evidence": "PDF page 10 (journal p. 194) rendered at 300 dpi: the footnote prints '[0.181164(1), 524045(1)]'; Table 5 prints 0.524033(1) for the corresponding UV-only term (checked 2026-09-27)."
       }
     ]
   }

Given only in the footnote \(text, page image checked at 300 dpi\)\: four infrared band energies and strengths and ten effective UV terms fitted to S\_k\(total\) \- S\_k\(IR\)\. No form\: the infrared poles make it unsuitable as a dispersion model at optical wavelengths beyond the static limit and the formula is recorded for its sums\.

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.