liu_2010#
J. Liu, D. Sprecher, C. Jungen, W. Ubachs and F. Merkt, “Determination of the ionization and dissociation energies of the deuterium molecule (D2)”, J. Chem. Phys. 132, 154301 (2010)
Source record · Catalogue · Review register
DOI: 10.1063/1.3374426
Source kind: measurement
Recorded technique: Each ionisation energy is a sum of three intervals (Fig. 1, Table III): X -> EF 1Sigma_g+ (v = 0, N = 0 or 1), from Hannemann et al. 2006 (their Ref. 5); EF -> an np Rydberg state below the ionisation threshold (29p2_1(0) for ortho-D2, 52p1_2(0) for para-D2), measured here by (2 + 1’) resonant three-photon excitation (201 nm pulsed, 396 nm cw-seeded Ti:Sa amplified) with counterpropagating 396 nm beams to cancel the Doppler shift, delayed pulsed-field ionisation, I2 calibration against a comb-measured line; and the Rydberg state’s binding energy from multichannel quantum-defect theory, checked against survey spectra (Table I) (pp. 2-6).
Materials in structured entries: D2, H2
Dataset quantities: ionization_energy
Contents: 12 datasets; 0 formulas.
Curation notes#
PDF pages 1-12 (page 1 is the publisher’s cover sheet; PDF page 2 = 154301-1; pages cited are PDF pages). Identity checked on the first page. The library flags unmapped glyphs (brackets and parentheses rendered as other characters) on most pages: every number taken was read on the table images (Tables III and IV) or checked in the page text against its context.
NOMENCLATURE: in D2 the ortho levels have even N, so ortho-D2’s ionisation energy is the conventional one, E_i(D2) = E_i(ortho-D2) = X+ 2Sigma_g+ (v+ = 0, N+ = 0) - X 1Sigma_g+ (v = 0, N = 0); para-D2’s is X+ (0, N+ = 1) - X (0, N = 1) (Table III). ‘These values correspond to the energy separations between the centers of gravity of the hyperfine structure’ of the levels (p. 6).
EXTRACTED: - Table III (p. 7, tbl_fcc4c6682cca, image checked): (4) E_i(ortho-D2) = 124 745.394 07(58) cm^-1 and (8) E_i(para-D2) = 124 715.003 77(75) cm^-1 (also abstract p. 2, text p. 6). The precision is 17 and 22 MHz (p. 6). Uncertainties: the EF -> Rydberg intervals (2), (6) carry ‘the linear summation of the statistical and systematic uncertainties’ (p. 6; Table II, p. 7: totals +-17 and +-22 MHz), and ‘the overall uncertainties in the ionization energies ... are determined as quadrature summation of the uncertainties of all energy intervals’ (p. 6). The binding energies’ uncertainties are one standard deviation (p. 5). The confidence level of the totals is not named. In eV (not printed; hc = 1.239841984e-4 eV cm): 15.4664577 and 15.4626898 eV. - Table IV (p. 8, tbl_e28c58907bc7, image checked): E_i(D2) (ortho) of earlier determinations, reproduced, one dataset per row with the references as the paper’s list prints them (p. 12). The 2010 row is Table III (4) and is not repeated. The theoretical values ‘were reported without uncertainties’ (Fig. 5 caption, p. 8). Footnote a (1975): ‘A correction of -1.0 cm^-1 was included to account for the pressure shift (see Ref. 33)’. - Text p. 2: the ionisation energy of H2 from the authors’ previous work (Ref. 3, Liu et al., J. Chem. Phys. 130, 174306 (2009) = liu_2009), 124 417.491 13(37) cm^-1, reproduced (the levels are not stated here; liu_2009 defines it as the N = 0 -> N+ = 0 (para-H2) interval).
NOT EXTRACTED (notes only; no quantity or out of scope): - Table III, other rows (cm^-1): (1) EF (0, 0) - X (0, 0) 99 461.449 08(11) [5]; (2) 29p2_1(0) - EF (0, 0) 25 240.712 10(57); (3) X+ (0, N+ = 0) - 29p2_1(0) 43.232 89(3); (5) EF (0, 1) - X (0, 1) 99 433.716 38(11) [5]; (6) 52p1_2(0) - EF (0, 1) 25 240.735 16(74); (7) X+ (0, N+ = 1) - 52p1_2(0) 40.552 23(3); D0(D2+) 21 711.583 34(35) (Moss, ‘slightly modified’, App. B); E_i(D) 109 708.614 552 99(10) [15]; D0(D2) = 36 748.362 86(68) cm^-1 (the table prints the relation with ‘+ E_i(D)’ in the extracted text; the image and Eq. (1) have ‘- E_i(D)’); (9) the ortho-para separation of D2+ 29.3910(1) [8]; (10) the ortho-para separation of D2, X (v = 0, N = 1 - 0), 59.781 30(95) cm^-1 (against 59.7805(16) from McKellar & Oka’s constants, p. 6). - D0(D2) (abstract, p. 6, p. 8): 36 748.362 86(68) cm^-1, against theory 36 748.3633(9) (Piszczatowski et al. 2009) and the previous experiment 36 748.343(10) cm^-1 (Zhang et al. 2004). For H2 (p. 2): D0 = 36 118.069 62(37) cm^-1 (experiment, Ref. 3) and 36 118.0695(10) (theory). - Table I (p. 5): MQDT binding energies of np Rydberg states; Table II (p. 7): error budget in MHz; Table V (p. 10): the re-evaluation of D0(D2+) with relativistic and radiative corrections (Appendix B).
Recorded bibliographic identity status: VALIDATED_WITH_WARNINGS. This concerns identification of the source; it does not establish the scientific correctness of its contents.
Datasets#
liu_2010/ie_ortho_D2#
{
"id": "ie_ortho_D2",
"material": "D2",
"file": "D2/liu_2010__ie_ortho_D2.csv",
"table": "tbl_fcc4c6682cca",
"quantity": "ionization_energy",
"unit": "cm-1",
"abscissa": "label",
"use": "primary",
"parameters": {
"kind": "adiabatic",
"final_state": "X+ 2Sigma_g+ (v+ = 0, N+ = 0), hyperfine centre of gravity",
"initial_state": "X 1Sigma_g+ (v = 0, N = 0), ortho-D2"
},
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table III (4) = (1) + (2) + (3), p. 7: E_i(D2) = E_i(ortho-D2) = X+ (v+ = 0, N+ = 0) - X (v = 0, N = 0), 124 745.394 07(58) cm^-1 (17 MHz), between the centres of gravity of the hyperfine structures. The conventional (rotationless) ionisation energy of D2. Confidence level of the total not named (record notes).
liu_2010/ie_para_D2#
{
"id": "ie_para_D2",
"material": "D2",
"file": "D2/liu_2010__ie_para_D2.csv",
"table": "tbl_fcc4c6682cca",
"quantity": "ionization_energy",
"unit": "cm-1",
"abscissa": "label",
"use": "primary",
"parameters": {
"kind": "adiabatic",
"final_state": "X+ 2Sigma_g+ (v+ = 0, N+ = 1), hyperfine centre of gravity",
"initial_state": "X 1Sigma_g+ (v = 0, N = 1), para-D2"
},
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table III (8) = (5) + (6) + (7), p. 7: E_i(para-D2) = X+ (v+ = 0, N+ = 1) - X (v = 0, N = 1), 124 715.003 77(75) cm^-1 (22 MHz). Confidence level of the total not named (record notes).
liu_2010/takezawa_1975_D2#
{
"id": "takezawa_1975_D2",
"material": "D2",
"file": "D2/liu_2010__takezawa_1975_D2.csv",
"table": "tbl_e28c58907bc7",
"quantity": "ionization_energy",
"unit": "cm-1",
"abscissa": "label",
"use": "reproduced",
"reproduced_from": [
"S. Takezawa and Y. Tanaka, J. Mol. Spectrosc. 54, 379 (1975)",
"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, N+ = 0)",
"initial_state": "X 1Sigma_g+ (v = 0, N = 0), ortho-D2"
},
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table IV, 1975, Expt., Ref. 28, printed 124 745.6(6)^a: footnote a, ‘A correction of -1.0 cm^-1 was included to account for the pressure shift (see Ref. 33)’ (Ref. 33 = Jungen et al. 1992): Takezawa & Tanaka’s value as corrected, not as they published it (which is then 124 746.6 cm^-1, an inference from the footnote).
liu_2010/jungen_1990_D2#
{
"id": "jungen_1990_D2",
"material": "D2",
"file": "D2/liu_2010__jungen_1990_D2.csv",
"table": "tbl_e28c58907bc7",
"quantity": "ionization_energy",
"unit": "cm-1",
"abscissa": "label",
"use": "reproduced",
"reproduced_from": [
"Ch. Jungen, I. Dabrowski, G. Herzberg and M. Vervloet, J. Chem. Phys. 93, 2289 (1990)"
],
"parameters": {
"kind": "adiabatic",
"final_state": "X+ 2Sigma_g+ (v+ = 0, N+ = 0)",
"initial_state": "X 1Sigma_g+ (v = 0, N = 0), ortho-D2"
},
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table IV, 1990, Expt., Ref. 29: 124 745.49(11) cm^-1.
liu_2010/kolos_1991_D2#
{
"id": "kolos_1991_D2",
"material": "D2",
"file": "D2/liu_2010__kolos_1991_D2.csv",
"table": "tbl_e28c58907bc7",
"quantity": "ionization_energy",
"unit": "cm-1",
"abscissa": "label",
"use": "reproduced",
"reproduced_from": [
"W. Kołos, K. Szalewicz and H. J. Monkhorst, J. Chem. Phys. 84, 3278 (1986)",
"L. Wolniewicz and T. Orlikowski, Mol. Phys. 74, 103 (1991)"
],
"parameters": {
"kind": "adiabatic",
"final_state": "X+ 2Sigma_g+ (v+ = 0, N+ = 0)",
"initial_state": "X 1Sigma_g+ (v = 0, N = 0), ortho-D2"
}
}
Table IV, 1991, Theor., Refs. 30, 31: 124 745.382 cm^-1, ab initio, reported without uncertainty (Fig. 5 caption).
liu_2010/gilligan_1992_D2#
{
"id": "gilligan_1992_D2",
"material": "D2",
"file": "D2/liu_2010__gilligan_1992_D2.csv",
"table": "tbl_e28c58907bc7",
"quantity": "ionization_energy",
"unit": "cm-1",
"abscissa": "label",
"use": "reproduced",
"reproduced_from": [
"J. M. Gilligan and E. E. Eyler, Phys. Rev. A 46, 3676 (1992)",
"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, N+ = 0)",
"initial_state": "X 1Sigma_g+ (v = 0, N = 0), ortho-D2"
},
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table IV, 1992, Expt., Refs. 32, 33: 124 745.353(24) cm^-1 (the same value as the 1993 row, shiner_1993).
liu_2010/shiner_1993_D2#
{
"id": "shiner_1993_D2",
"material": "D2",
"file": "D2/liu_2010__shiner_1993_D2.csv",
"table": "tbl_e28c58907bc7",
"quantity": "ionization_energy",
"unit": "cm-1",
"abscissa": "label",
"use": "reproduced",
"reproduced_from": [
"shiner_1993"
],
"parameters": {
"kind": "adiabatic",
"final_state": "X+ 2Sigma_g+ (v+ = 0, N+ = 0)",
"initial_state": "X 1Sigma_g+ (v = 0, N = 0), ortho-D2"
},
"uncertainty": {
"column": true,
"level": "not stated"
}
}
Table IV, 1993, Expt., Ref. 34 (Shiner et al., Phys. Rev. A 47, 4042 (1993)): 124 745.353(24) cm^-1, which is shiner_1993’s Table IV D2 value (itself attributed there to Jungen et al. 1992 using Shiner’s EF <- X calibration).
liu_2010/kolos_1993_D2#
{
"id": "kolos_1993_D2",
"material": "D2",
"file": "D2/liu_2010__kolos_1993_D2.csv",
"table": "tbl_e28c58907bc7",
"quantity": "ionization_energy",
"unit": "cm-1",
"abscissa": "label",
"use": "reproduced",
"reproduced_from": [
"W. Kołos and J. Rychlewski, J. Chem. Phys. 98, 3960 (1993)"
],
"parameters": {
"kind": "adiabatic",
"final_state": "X+ 2Sigma_g+ (v+ = 0, N+ = 0)",
"initial_state": "X 1Sigma_g+ (v = 0, N = 0), ortho-D2"
}
}
Table IV, 1993, Theor., Ref. 35: 124 745.377 cm^-1, without uncertainty. The same number as shiner_1993’s ab initio column (Kolos, private communication).
liu_2010/wolniewicz_1993_D2#
{
"id": "wolniewicz_1993_D2",
"material": "D2",
"file": "D2/liu_2010__wolniewicz_1993_D2.csv",
"table": "tbl_e28c58907bc7",
"quantity": "ionization_energy",
"unit": "cm-1",
"abscissa": "label",
"use": "reproduced",
"reproduced_from": [
"L. Wolniewicz, J. Chem. Phys. 99, 1851 (1993)"
],
"parameters": {
"kind": "adiabatic",
"final_state": "X+ 2Sigma_g+ (v+ = 0, N+ = 0)",
"initial_state": "X 1Sigma_g+ (v = 0, N = 0), ortho-D2"
}
}
Table IV, 1993, Theor., Ref. 36: 124 745.387 cm^-1, without uncertainty.
liu_2010/kolos_1994_D2#
{
"id": "kolos_1994_D2",
"material": "D2",
"file": "D2/liu_2010__kolos_1994_D2.csv",
"table": "tbl_e28c58907bc7",
"quantity": "ionization_energy",
"unit": "cm-1",
"abscissa": "label",
"use": "reproduced",
"reproduced_from": [
"W. Kołos, J. Chem. Phys. 101, 1330 (1994)"
],
"parameters": {
"kind": "adiabatic",
"final_state": "X+ 2Sigma_g+ (v+ = 0, N+ = 0)",
"initial_state": "X 1Sigma_g+ (v = 0, N = 0), ortho-D2"
}
}
Table IV, 1994, Theor., Ref. 37: 124 745.401 cm^-1, without uncertainty.
liu_2010/wolniewicz_1995_D2#
{
"id": "wolniewicz_1995_D2",
"material": "D2",
"file": "D2/liu_2010__wolniewicz_1995_D2.csv",
"table": "tbl_e28c58907bc7",
"quantity": "ionization_energy",
"unit": "cm-1",
"abscissa": "label",
"use": "reproduced",
"reproduced_from": [
"L. Wolniewicz, J. Chem. Phys. 103, 1792 (1995)"
],
"parameters": {
"kind": "adiabatic",
"final_state": "X+ 2Sigma_g+ (v+ = 0, N+ = 0)",
"initial_state": "X 1Sigma_g+ (v = 0, N = 0), ortho-D2"
}
}
Table IV, 1995, Theor., Ref. 38: 124 745.395 cm^-1, without uncertainty.
liu_2010/liu_2009_H2#
{
"id": "liu_2009_H2",
"material": "H2",
"table": "text",
"quantity": "ionization_energy",
"unit": "cm-1",
"abscissa": "label",
"use": "reproduced",
"reproduced_from": [
"liu_2009"
],
"parameters": {
"kind": "adiabatic",
"final_state": "X+ 2Sigma_g+ (v+ = 0, N+ = 0)",
"initial_state": "X 1Sigma_g+ (v = 0, N = 0), para-H2"
},
"uncertainty": {
"column": true,
"level": "not stated"
}
}
1 inline points in the source record.
p. 2: ‘the ionization and dissociation energies of the hydrogen molecule have been determined to be 124 417.491 13(37) and 36 118.069 62(37) cm^-1 respectively’ (Ref. 3). The levels are not stated here; the original, liu_2009 (Table III and the equation under Table II, p. 6), defines the value as E_i(para-H2) = X+ (v+ = 0, N+ = 0) - X (v = 0, N = 0), and prints the same number and uncertainty (liu_2009/ie_para_H2: identical). = 15.425803 eV.
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.