Oxygen anion
- Formula: O2-
- Molecular weight: 31.9993
- IUPAC Standard InChI: InChI=1S/HO2/c1-2/h1H/p-1
- IUPAC Standard InChIKey: OUUQCZGPVNCOIJ-UHFFFAOYSA-M
- CAS Registry Number: 11062-77-4
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Constants of diatomic molecules, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
B - John E. Bartmess
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -43.22 ± 0.59 | kJ/mol | R-EA | Ervin, Anusiewicz, et al., 2003 | B |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 209.59 | J/mol*K | Review | Chase, 1998 | Data last reviewed in September, 1977 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: John E. Bartmess
Protonation reactions
+
=
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1476.9 ± 3.0 | kJ/mol | D-EA | Travers, Cowles, et al., 1989 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1450.5 ± 3.4 | kJ/mol | H-TS | Travers, Cowles, et al., 1989 | gas phase |
Constants of diatomic molecules
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Klaus P. Huber and Gerhard H. Herzberg
Data collected through March, 1977
| Symbol | Meaning |
|---|---|
| State | electronic state and / or symmetry symbol |
| Te | minimum electronic energy (cm-1) |
| ωe | vibrational constant – first term (cm-1) |
| ωexe | vibrational constant – second term (cm-1) |
| ωeye | vibrational constant – third term (cm-1) |
| Be | rotational constant in equilibrium position (cm-1) |
| αe | rotational constant – first term (cm-1) |
| γe | rotation-vibration interaction constant (cm-1) |
| De | centrifugal distortion constant (cm-1) |
| βe | rotational constant – first term, centrifugal force (cm-1) |
| re | internuclear distance (Å) |
| Trans. | observed transition(s) corresponding to electronic state |
| ν00 | position of 0-0 band (units noted in table) |
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| b | 118540 | 1290 1 | 14.27 eV 2 | |||||||||
| ↳Sanche and Schulz, 1972; Schulz, 1973 | ||||||||||||
| a (4Πu) | 97800 | 1044 | 10 3 | 11.68 eV 4 | ||||||||
| ↳Sanche and Schulz, 1972; Schulz, 1973 | ||||||||||||
| Additional resonances in the electron transmission current at 8-11 eV. 2 | ||||||||||||
| ↳Sanche and Schulz, 1972; Schulz, 1973 | ||||||||||||
| Several bound excited states predicted by theoretical calculations Krauss, Neumann, et al., 1973. | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| A (2Πu) | (25300) | (574.5) 5 | (7.1) 5 | A ↔ X 6 | (25000) 7 | |||||||
| ↳Rolfe, 1964; Ikezawa and Rolfe, 1973 | ||||||||||||
| Photodetachment cross sections 6700 - 4600 Å (14900 - 21800 cm-1). | ||||||||||||
| ↳Cosby, Ling, et al., 1976 | ||||||||||||
| X 2Πgi | 0 8 | 1090 9 | 8.1 9 | 1.35 10 11 | ||||||||
| ↳Creighton and Lippincott, 1964; Holzer, Murphy, et al., 1968 | ||||||||||||
| EPR sp. 12 | ||||||||||||
| ↳Kanzig and Cohen, 1959; Zeller and Kanzig, 1967 | ||||||||||||
Notes
| 1 | Short progression of resonances in electron transmission. 15 |
| 2 | Energy relative to X 3Σg-(v=0) of neutral O2. |
| 3 | Long progression of resonances in electron transmission. 16 |
| 4 | Extrapo1ated energy of v=0 relative to X 3Σg-(v=0) of neutral O2. |
| 5 | Absorption in KBr, vibrational numbering uncertain Ikezawa and Rolfe, 1973. |
| 6 | Observed in alkali halide crystals at 4.2 and 2 K. |
| 7 | Estimated v00 for the free O2- ion, by extrapolation from data for various host crystals Holzer, Murphy, et al., 1968. |
| 8 | A = -160 cm-1 103. |
| 9 | From electron scattering cross sections for gaseous O2 Boness and Schulz, 1970, Linder and Schmidt, 1971; similar measurements by Gray, Haselton, et al., 1972 suggest ωe = 1140 Gray, Haselton, et al., 1972, ωexe = 12 Gray, Haselton, et al., 1972. A direct measurement of ΔG"(1/2) in the photodetachment spectrum Celotta, Bennett, et al., 1972 gives ΔG"(1/2) ~ 1090 cm-1 Celotta, Bennett, et al., 1972, in agreement with extrapolations from Raman frequencies in alkali halide crystals Holzer, Murphy, et al., 1968. Anharmonicities derived from low-temperature fluorescence spectra (see 6) are approximately 8.7 Ikezawa and Rolfe, 1973. |
| 10 | From a Franck-Condon factor analysis of the photodetachment spectrum Celotta, Bennett, et al., 1972 and a similar evaluation by Parlant and Fiquet-Fayard, 1976 of the electron scattering data of Linder and Schmidt, 1971. |
| 11 | Raman sp. 17 |
| 12 | In alkali halide crystals. |
| 13 | From D00(O2) and the electron affinities of O(1.462 eV) and O2. |
| 14 | From the O2- photodetachment spectrum Celotta, Bennett, et al., 1972; see also Pack and Phelps, 1966. From endothermic negative-ion charge-transfer reactions Tiernan, Hughes, et al., 1971 obtain I.P. ≥ 0.45 ± 0.1 eV. The theoretical value is 0.42eV Zemke, Das, et al., 1972. |
| 15 | "Band b". Suggested "grandparent" state b 4Σg- of O2+. |
| 16 | "Band a". The negative ion state results from the addition of two Rydberg electrons in the 3sσg orbital to the O2+ core in the a 4Πu state ("grandparent"). |
| 17 | In alkali ha1ide crystals and in solid KO2 and NaO2. |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Ervin, Anusiewicz, et al., 2003
Ervin, K.M.; Anusiewicz, W.; Skurski, P.; Simons, J.; Lineberger, W.C.,
The only stable state of O-2(-) is the X (2)Pi(g) ground state and it (still!) has an adiabatic electron detachment energy of,
J. Phys. Chem. A, 2003, 107, 41, 8521-8529, https://doi.org/10.1021/jp0357323
. [all data]
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Travers, Cowles, et al., 1989
Travers, M.J.; Cowles, D.C.; Ellison, G.B.,
Reinvestigation of the Electron Affinities of O2 and NO,
Chem. Phys. Lett., 1989, 164, 5, 449, https://doi.org/10.1016/0009-2614(89)85237-6
. [all data]
Sanche and Schulz, 1972
Sanche, L.; Schulz, G.J.,
Electron transmission spectroscopy: core-excited resonances in diatomic molecules,
Phys. Rev. A: Gen. Phys., 1972, 6, 69. [all data]
Schulz, 1973
Schulz, G.J.,
Resonances in electron impact on diatomic molecules,
Rev. Mod. Phys., 1973, 45, 423. [all data]
Krauss, Neumann, et al., 1973
Krauss, M.; Neumann, D.; Wahl, A.C.; Das, G.; Zemke, W.,
Excited electronic states of O2,
Phys. Rev. A: Gen. Phys., 1973, 7, 69. [all data]
Rolfe, 1964
Rolfe, J.,
Low-temperature emission spectrum of O2- in alkali halides,
J. Chem. Phys., 1964, 40, 1664. [all data]
Ikezawa and Rolfe, 1973
Ikezawa, M.; Rolfe, J.,
Zero-phonon transitions in O2-, S2-, and Se2-, and SeS- molecules dissolved in alkali halide crystals,
J. Chem. Phys., 1973, 58, 2024. [all data]
Cosby, Ling, et al., 1976
Cosby, P.C.; Ling, J.H.; Peterson, J.R.; Moseley, J.T.,
Photodissociation and photodetachment of molecular negative ions. III. Ions formed in CO2.O2.H2O mixtures,
J. Chem. Phys., 1976, 65, 5267. [all data]
Creighton and Lippincott, 1964
Creighton, J.A.; Lippincott, E.R.,
Vibrational frequency and dissociation energy of the superoxide ion,
J. Chem. Phys., 1964, 40, 1779. [all data]
Holzer, Murphy, et al., 1968
Holzer, W.; Murphy, W.F.; Bernstein, H.J.; Rolfe, J.,
Raman spectrum of O2- ion in alkali halide crystals,
J. Mol. Spectrosc., 1968, 26, 543. [all data]
Kanzig and Cohen, 1959
Kanzig, W.; Cohen, M.H.,
Paramagnetic resonance of oxygen in alkali halides,
Phys. Rev. Lett., 1959, 3, 509. [all data]
Zeller and Kanzig, 1967
Zeller, H.R.; Kanzig, W.,
Die elekrtonische Struktur des O2--Zentrums in den Alkalihalogeniden. I. Die paramagnetischen und optischen Spektren und ihre Interpretation,
Helv. Phys. Acta, 1967, 40, 845. [all data]
Boness and Schulz, 1970
Boness, M.J.W.; Schulz, G.J.,
Structure of O2,
Phys. Rev. A: Gen. Phys., 1970, 2, 2182. [all data]
Linder and Schmidt, 1971
Linder, F.; Schmidt, H.,
Experimental study of low energy e - O2 collision processes,
Z. Naturforsch. A, 1971, 26, 1617. [all data]
Gray, Haselton, et al., 1972
Gray, R.L.; Haselton, H.H.; Krause, D., Jr.; Soltysik, E.A.,
Vibrational structure in electron scattering by O2,
Chem. Phys. Lett., 1972, 13, 51. [all data]
Celotta, Bennett, et al., 1972
Celotta, R.J.; Bennett, R.A.; Hall, J.L.; Siegel, M.W.; Levine, J.,
Molecular photodetachment spectrometry. II. The electron affinity of O2 and the structure of O2-,
Phys. Rev. A:, 1972, 6, 631. [all data]
Parlant and Fiquet-Fayard, 1976
Parlant, G.; Fiquet-Fayard, F.,
The O2- 2Πg resonance: theoretical analysis of electron scattering data,
J. Phys. B:, 1976, 9, 1617. [all data]
Pack and Phelps, 1966
Pack, J.L.; Phelps, A.V.,
Electron Attachment and Detachment. I. Pure O2 at Low Energy,
J. Chem. Phys., 1966, 44, 5, 1870, https://doi.org/10.1063/1.1726956
. [all data]
Tiernan, Hughes, et al., 1971
Tiernan, T.O.; Hughes, B.M.; Lifschitz, C.,
Electron affinities from endothermic negative ion charge transfer reactions. II. O2,
J. Chem. Phys., 1971, 55, 5692. [all data]
Zemke, Das, et al., 1972
Zemke, W.T.; Das, G.; Wahl, A.C.,
Theoretical determination of the electron affinity of O2 molecule from the binding energy of O2-,
Chem. Phys. Lett., 1972, 14, 310. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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