hohm_2012#
U. Hohm and A. J. Thakkar, J. Phys. Chem. A 116, 697 (2012)
Source record · Catalogue · Review register
DOI: 10.1021/jp2094438
Source kind: compilation
Recorded technique: Heuristic relations between the static dipole polarizability of the atoms He-No and their second ionisation potential I_2 and Waber-Cromer radius r_WC, fitted to literature polarizabilities (data sets A, B, C) built from Thakkar and Lupinetti’s (2006) critical compilation, updated with later experiments and calculations; recommended model Eq. (4), alpha = P_1 I_2^-4 + P_2 r_WC^3 I_2^y (P_1 = 2.26, P_2 = 3.912, y = 0.439; mean absolute deviation 7.5 a.u. over 101 elements).
Materials in structured entries: Ar, Ar+, He, He+, Kr, Kr+, Ne, Ne+, Xe, Xe+
Dataset quantities: ionization_energy, polarizability
Contents: 20 datasets; 0 formulas.
Curation notes#
Title from the library’s observed text (the record is UNVERIFIED): ‘New Relationships Connecting the Dipole Polarizability, Radius, and Second Ionization Potential for Atoms’, Hohm and Thakkar; J. Phys. Chem. A 116, 697 (2012) from the publisher’s download stamp in the pdf (jpcafh/.../116/1/697) and the DOI candidate 10.1021/jp2094438.
Extracted: the literature static polarizabilities alpha_lit (a.u.) of He, Ne, Ar, Kr, Xe in Table 1 (continued), two per atom: the experimental value (mark c) and a theoretical one. All are reproduced: ‘TL-n means Table n in ref 10’ (Thakkar and Lupinetti 2006, not in the library), and Ne’s experimental value is Gaiser and Fellmuth 2010 (Ref. 12; gaiser_2010), which here replaces Thakkar and Lupinetti’s recommended neon value (Huot and Bose’s 2.6669(8), quoted in kumar_2010). The error estimates were ‘assigned ... in the manner of TL’ (p. 697); no confidence level. ‘Multiplication of the polarizabilities by 0.14818 leads to polarizability volumes in A^3’ (table note a). These are the paper’s inputs, not its results: the fitted model values alpha_calc (Eq. 4) are far from them for the noble gases (He 1.02, Ne 1.46, Ar 9.73, Kr 16.15, Xe 28.98 a.u.) and are not extracted, nor the parameters of Eqs. 1-5 (Table 4), which are not a dispersion formula. The Waber-Cromer radii are not extracted.
ADDED 2026-09-26 (ionisation, TC-439). Table 1 (continued) (p. 699): the first and second ionisation potentials I_1 and I_2 (eV) of He, Ne, Ar, Kr and Xe, ‘from ref 3’ (Lide, CRC Handbook of Chemistry and Physics, 76th ed., 1995; table note a), reproduced: I_1 as the atom’s ionisation energy (ip1_*), I_2 as that of the singly charged ion (ip2_*+, materials He+ ... Xe+; the final state, the doubly charged ion’s ground state, is not stated). Table 1’s first part (tbl_f7e690fc1a99) holds no curated species. Table 4 (p. 702; image checked): the fitted parameters, in atomic units, of the polarizability models Eq. (1) alpha = P_1 I_2^-q + P_2 r_WC^nu + P_3 I_1^-x exp[-P_4 (I_1/I_2)^w], Eq. (2) alpha = P_1 I_2^-q + P_2 r_WC^nu I_2^y, Eq. (3) (nu = 3) and Eq. (4) alpha = P_1 I_2^-4 + P_2 r_WC^3 I_2^y: eq 1/A P_1 0.84, q 5.03, P_2 5.55, nu 2.39, P_3 0.085, x 5.10, P_4 7.66, w 0.67; eq 2/A 1.50, 4.41, 3.71, 3.040, y 0.439; eq 3/A 1.25, 4.58, 3.934, y 0.422; eq 3/C 3.17, 3.63, 3.881, 0.446; eq 4/A P_1 2.12, P_2 3.913, y 0.426; eq 4/C 2.26, 3.912, 0.439. Heuristic correlations of alpha with I_2 and r_WC (Table 5: mean absolute deviations 4.7-8.8 au), not ionisation-rate constants: notes only.
Recorded bibliographic identity status: VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents.
Datasets#
hohm_2012/experiment_He#
{
"id": "experiment_He",
"material": "He",
"file": "He/hohm_2012__experiment_He.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "reproduced",
"reproduced_from": [
"A. J. Thakkar and C. Lupinetti, in Atoms, Molecules and Clusters in Electric Fields, edited by G. Maroulis (Imperial College Press, London, 2006), pp. 505-529"
],
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table 1 (continued): static alpha_lit = 1.3832 +- 0.0001 a.u., experimental (mark c), ref. TL-2 (Table n of Thakkar and Lupinetti’s compilation).
hohm_2012/theory_He#
{
"id": "theory_He",
"material": "He",
"file": "He/hohm_2012__theory_He.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "reproduced",
"reproduced_from": [
"A. J. Thakkar and C. Lupinetti, in Atoms, Molecules and Clusters in Electric Fields, edited by G. Maroulis (Imperial College Press, London, 2006), pp. 505-529"
],
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table 1 (continued): static alpha_lit = 1.383191 +- 1e-6 a.u., theoretical, ref. TL-3 (Table n of Thakkar and Lupinetti’s compilation).
hohm_2012/experiment_Ne#
{
"id": "experiment_Ne",
"material": "Ne",
"file": "Ne/hohm_2012__experiment_Ne.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "reproduced",
"reproduced_from": [
"gaiser_2010"
],
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table 1 (continued): static alpha_lit = 2.66110 +- 0.00003 a.u., experimental (mark c), ref. Ref. 12, Gaiser and Fellmuth (2010).
hohm_2012/theory_Ne#
{
"id": "theory_Ne",
"material": "Ne",
"file": "Ne/hohm_2012__theory_Ne.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "reproduced",
"reproduced_from": [
"A. J. Thakkar and C. Lupinetti, in Atoms, Molecules and Clusters in Electric Fields, edited by G. Maroulis (Imperial College Press, London, 2006), pp. 505-529"
],
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table 1 (continued): static alpha_lit = 2.661 +- 0.005 a.u., theoretical, ref. TL-3 (Table n of Thakkar and Lupinetti’s compilation).
hohm_2012/experiment_Ar#
{
"id": "experiment_Ar",
"material": "Ar",
"file": "Ar/hohm_2012__experiment_Ar.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "reproduced",
"reproduced_from": [
"A. J. Thakkar and C. Lupinetti, in Atoms, Molecules and Clusters in Electric Fields, edited by G. Maroulis (Imperial College Press, London, 2006), pp. 505-529"
],
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table 1 (continued): static alpha_lit = 11.078 +- 0.010 a.u., experimental (mark c), ref. TL-2 (Table n of Thakkar and Lupinetti’s compilation).
hohm_2012/theory_Ar#
{
"id": "theory_Ar",
"material": "Ar",
"file": "Ar/hohm_2012__theory_Ar.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "reproduced",
"reproduced_from": [
"A. J. Thakkar and C. Lupinetti, in Atoms, Molecules and Clusters in Electric Fields, edited by G. Maroulis (Imperial College Press, London, 2006), pp. 505-529"
],
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table 1 (continued): static alpha_lit = 11.085 +- 0.06 a.u., theoretical, ref. TL-3 (Table n of Thakkar and Lupinetti’s compilation).
hohm_2012/experiment_Kr#
{
"id": "experiment_Kr",
"material": "Kr",
"file": "Kr/hohm_2012__experiment_Kr.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "reproduced",
"reproduced_from": [
"A. J. Thakkar and C. Lupinetti, in Atoms, Molecules and Clusters in Electric Fields, edited by G. Maroulis (Imperial College Press, London, 2006), pp. 505-529"
],
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table 1 (continued): static alpha_lit = 16.782 +- 0.005 a.u., experimental (mark c), ref. TL-2 (Table n of Thakkar and Lupinetti’s compilation).
hohm_2012/theory_Kr#
{
"id": "theory_Kr",
"material": "Kr",
"file": "Kr/hohm_2012__theory_Kr.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "reproduced",
"reproduced_from": [
"A. J. Thakkar and C. Lupinetti, in Atoms, Molecules and Clusters in Electric Fields, edited by G. Maroulis (Imperial College Press, London, 2006), pp. 505-529"
],
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table 1 (continued): static alpha_lit = 16.80 +- 0.13 a.u., theoretical, ref. TL-4 (Table n of Thakkar and Lupinetti’s compilation).
hohm_2012/experiment_Xe#
{
"id": "experiment_Xe",
"material": "Xe",
"file": "Xe/hohm_2012__experiment_Xe.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "reproduced",
"reproduced_from": [
"A. J. Thakkar and C. Lupinetti, in Atoms, Molecules and Clusters in Electric Fields, edited by G. Maroulis (Imperial College Press, London, 2006), pp. 505-529"
],
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table 1 (continued): static alpha_lit = 27.078 +- 0.005 a.u., experimental (mark c), ref. TL-2 (Table n of Thakkar and Lupinetti’s compilation).
hohm_2012/theory_Xe#
{
"id": "theory_Xe",
"material": "Xe",
"file": "Xe/hohm_2012__theory_Xe.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "polarizability",
"unit": "au",
"abscissa_unit": "nm",
"use": "reproduced",
"reproduced_from": [
"A. J. Thakkar and C. Lupinetti, in Atoms, Molecules and Clusters in Electric Fields, edited by G. Maroulis (Imperial College Press, London, 2006), pp. 505-529"
],
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table 1 (continued): static alpha_lit = 27.06 +- 0.27 a.u., theoretical, ref. TL-4 (Table n of Thakkar and Lupinetti’s compilation).
hohm_2012/ip1_He#
{
"id": "ip1_He",
"material": "He",
"file": "He/hohm_2012__ip1_He.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "ionization_energy",
"unit": "eV",
"abscissa": "none",
"use": "reproduced",
"reproduced_from": [
"D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 76th ed. (CRC Press, Boca Raton, FL, 1995)"
],
"parameters": {
"kind": "adiabatic"
}
}
Table 1 (continued) (p. 699), column I_1/eV: the first ionisation potential, ‘ionization potentials are from ref 3, except as indicated’ (table note a; no mark on this row). To the ion’s ground state; adiabatic and vertical coincide for an atom.
hohm_2012/ip2_He+#
{
"id": "ip2_He+",
"material": "He+",
"file": "He+/hohm_2012__ip2_He+.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "ionization_energy",
"unit": "eV",
"abscissa": "none",
"use": "reproduced",
"reproduced_from": [
"D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 76th ed. (CRC Press, Boca Raton, FL, 1995)"
],
"parameters": {
"kind": "adiabatic"
}
}
Table 1 (continued) (p. 699), column I_2/eV: the atom’s second ionisation potential, i.e. the ionisation energy of He+ (from ref 3, table note a); final state the bare nucleus He2+. Adiabatic and vertical coincide for an atomic ion.
hohm_2012/ip1_Ne#
{
"id": "ip1_Ne",
"material": "Ne",
"file": "Ne/hohm_2012__ip1_Ne.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "ionization_energy",
"unit": "eV",
"abscissa": "none",
"use": "reproduced",
"reproduced_from": [
"D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 76th ed. (CRC Press, Boca Raton, FL, 1995)"
],
"parameters": {
"kind": "adiabatic"
}
}
Table 1 (continued) (p. 699), column I_1/eV: the first ionisation potential, ‘ionization potentials are from ref 3, except as indicated’ (table note a; no mark on this row). To the ion’s ground state; adiabatic and vertical coincide for an atom.
hohm_2012/ip2_Ne+#
{
"id": "ip2_Ne+",
"material": "Ne+",
"file": "Ne+/hohm_2012__ip2_Ne+.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "ionization_energy",
"unit": "eV",
"abscissa": "none",
"use": "reproduced",
"reproduced_from": [
"D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 76th ed. (CRC Press, Boca Raton, FL, 1995)"
],
"parameters": {
"kind": "adiabatic"
}
}
Table 1 (continued) (p. 699), column I_2/eV: the atom’s second ionisation potential, i.e. the ionisation energy of Ne+ (from ref 3, table note a); final state the ground state of Ne2+ (not stated). Adiabatic and vertical coincide for an atomic ion.
hohm_2012/ip1_Ar#
{
"id": "ip1_Ar",
"material": "Ar",
"file": "Ar/hohm_2012__ip1_Ar.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "ionization_energy",
"unit": "eV",
"abscissa": "none",
"use": "reproduced",
"reproduced_from": [
"D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 76th ed. (CRC Press, Boca Raton, FL, 1995)"
],
"parameters": {
"kind": "adiabatic"
}
}
Table 1 (continued) (p. 699), column I_1/eV: the first ionisation potential, ‘ionization potentials are from ref 3, except as indicated’ (table note a; no mark on this row). To the ion’s ground state; adiabatic and vertical coincide for an atom.
hohm_2012/ip2_Ar+#
{
"id": "ip2_Ar+",
"material": "Ar+",
"file": "Ar+/hohm_2012__ip2_Ar+.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "ionization_energy",
"unit": "eV",
"abscissa": "none",
"use": "reproduced",
"reproduced_from": [
"D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 76th ed. (CRC Press, Boca Raton, FL, 1995)"
],
"parameters": {
"kind": "adiabatic"
}
}
Table 1 (continued) (p. 699), column I_2/eV: the atom’s second ionisation potential, i.e. the ionisation energy of Ar+ (from ref 3, table note a); final state the ground state of Ar2+ (not stated). Adiabatic and vertical coincide for an atomic ion.
hohm_2012/ip1_Kr#
{
"id": "ip1_Kr",
"material": "Kr",
"file": "Kr/hohm_2012__ip1_Kr.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "ionization_energy",
"unit": "eV",
"abscissa": "none",
"use": "reproduced",
"reproduced_from": [
"D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 76th ed. (CRC Press, Boca Raton, FL, 1995)"
],
"parameters": {
"kind": "adiabatic"
}
}
Table 1 (continued) (p. 699), column I_1/eV: the first ionisation potential, ‘ionization potentials are from ref 3, except as indicated’ (table note a; no mark on this row). To the ion’s ground state; adiabatic and vertical coincide for an atom.
hohm_2012/ip2_Kr+#
{
"id": "ip2_Kr+",
"material": "Kr+",
"file": "Kr+/hohm_2012__ip2_Kr+.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "ionization_energy",
"unit": "eV",
"abscissa": "none",
"use": "reproduced",
"reproduced_from": [
"D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 76th ed. (CRC Press, Boca Raton, FL, 1995)"
],
"parameters": {
"kind": "adiabatic"
}
}
Table 1 (continued) (p. 699), column I_2/eV: the atom’s second ionisation potential, i.e. the ionisation energy of Kr+ (from ref 3, table note a); final state the ground state of Kr2+ (not stated). Adiabatic and vertical coincide for an atomic ion.
hohm_2012/ip1_Xe#
{
"id": "ip1_Xe",
"material": "Xe",
"file": "Xe/hohm_2012__ip1_Xe.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "ionization_energy",
"unit": "eV",
"abscissa": "none",
"use": "reproduced",
"reproduced_from": [
"D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 76th ed. (CRC Press, Boca Raton, FL, 1995)"
],
"parameters": {
"kind": "adiabatic"
}
}
Table 1 (continued) (p. 699), column I_1/eV: the first ionisation potential, ‘ionization potentials are from ref 3, except as indicated’ (table note a; no mark on this row). To the ion’s ground state; adiabatic and vertical coincide for an atom.
hohm_2012/ip2_Xe+#
{
"id": "ip2_Xe+",
"material": "Xe+",
"file": "Xe+/hohm_2012__ip2_Xe+.csv",
"table": "tbl_9ebc9ba30435",
"quantity": "ionization_energy",
"unit": "eV",
"abscissa": "none",
"use": "reproduced",
"reproduced_from": [
"D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 76th ed. (CRC Press, Boca Raton, FL, 1995)"
],
"parameters": {
"kind": "adiabatic"
}
}
Table 1 (continued) (p. 699), column I_2/eV: the atom’s second ionisation potential, i.e. the ionisation energy of Xe+ (from ref 3, table note a); final state the ground state of Xe2+ (not stated). Adiabatic and vertical coincide for an atomic ion.
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.