Oxygen cation

Formula: O₂⁺
Molecular weight: 31.9983
IUPAC Standard InChI: InChI=1S/O2/c1-2/q+1
IUPAC Standard InChIKey: KMHJKRGRIJONSV-UHFFFAOYSA-N
CAS Registry Number: 12185-07-8
Chemical structure:
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Other data available:
- Gas phase thermochemistry data
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Reaction thermochemistry data

Go To: Top, Constants of diatomic molecules, References, Notes

Data compiled by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Oxygen cation + = ( • )

By formula: O₂⁺ + CO₂ = (O₂⁺ • CO₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.8 ± 0.9	kcal/mol	AVG	N/A	Average of 4 out of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.5	cal/mol*K	PHPMS	Hiraoka, Nakajima, et al., 1988	gas phase
Δ_rS°	18.9	cal/mol*K	DT	Illies, 1988	gas phase; Δ_rH(0 K)=9.80 kcal/mol
Δ_rS°	20.7	cal/mol*K	N/A	Dotan, Davidson, et al., 1978	gas phase; switching reaction(O2+)O2, Entropy change calculated or estimated; Conway and Janik, 1970
Δ_rS°	20.	cal/mol*K	N/A	Meot-Ner (Mautner) and Field, 1977	gas phase; Entropy change calculated or estimated, DG>, Δ_rH>
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	4.4	kcal/mol	DT	Rakshit and Warneck, 1981	gas phase
Δ_rG°	4.3	kcal/mol	FA	Dotan, Davidson, et al., 1978	gas phase; switching reaction(O2+)O2, Entropy change calculated or estimated; Conway and Janik, 1970

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
9.4	600.	PHPMS	Meot-Ner (Mautner) and Field, 1977	gas phase; Entropy change calculated or estimated, DG>, Δ_rH>

Oxygen cation + = ( • )

By formula: O₂⁺ + O₂ = (O₂⁺ • O₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	10. ± 1.	kcal/mol	AVG	N/A	Average of 5 out of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.8	cal/mol*K	PHPMS	Hiraoka, 1988	gas phase
Δ_rS°	25.02	cal/mol*K	PHPMS	Conway and Janik, 1970	gas phase
Δ_rS°	20.	cal/mol*K	PHPMS	Durden, Kebarle, et al., 1969	gas phase
Δ_rS°	20.6	cal/mol*K	PHPMS	Yang and Conway, 1964	gas phase

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
3.8	300.	DT	Rakshit and Warneck, 1981	gas phase
3.3	300.	DT	Rakshit and Warneck, 1980	gas phase
3.4	296.	FA	Howard, Bierbaum, et al., 1972	gas phase
5.9	200.	FA	Adams and Bohme, 1970	gas phase

Oxygen cation + = ( • )

By formula: O₂⁺ + N₂ = (O₂⁺ • N₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	5.0 ± 0.3	kcal/mol	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Δ_rH°	5.2	kcal/mol	HPMS	Speller and Fitaire, 1983	gas phase
Δ_rH°	5.7	kcal/mol	PHPMS	Janik and Conway, 1967	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.4	cal/mol*K	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Δ_rS°	15.8	cal/mol*K	HPMS	Speller and Fitaire, 1983	gas phase
Δ_rS°	18.9	cal/mol*K	PHPMS	Janik and Conway, 1967	gas phase

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
0.0	296.	FA	Howard, Bierbaum, et al., 1972	gas phase

Oxygen cation + = ( • )

By formula: O₂⁺ + O₃ = (O₂⁺ • O₃)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.5	kcal/mol	FA	Dotan, Davidson, et al., 1978	gas phase; switching reaction(O2+)O2, Entropy change calculated or estimated; Conway and Janik, 1970
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.5	cal/mol*K	N/A	Dotan, Davidson, et al., 1978	gas phase; switching reaction(O2+)O2, Entropy change calculated or estimated; Conway and Janik, 1970
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	8.4	kcal/mol	FA	Dotan, Davidson, et al., 1978	gas phase; switching reaction(O2+)O2, Entropy change calculated or estimated; Conway and Janik, 1970

Oxygen cation + = ( • )

By formula: O₂⁺ + N₂O = (O₂⁺ • N₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.4	kcal/mol	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase
Δ_rH°	10.7 ± 0.4	kcal/mol	DT	Illies, 1988	gas phase; Δ_rH(0 K)=10.8 kcal/mol
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	23.	cal/mol*K	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase
Δ_rS°	15.3	cal/mol*K	DT	Illies, 1988	gas phase; Δ_rH(0 K)=10.8 kcal/mol

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
8.9	200.	FA	Adams and Bohme, 1970	gas phase; switching reaction(O2+)O2

( Oxygen cation • ) + = ( • 2)

By formula: (O₂⁺ • CO₂) + CO₂ = (O₂⁺ • 2CO₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.6 ± 0.5	kcal/mol	PHPMS	Hiraoka, Nakajima, et al., 1988	gas phase
Δ_rH°	7.5	kcal/mol	PHPMS	Meot-Ner (Mautner) and Field, 1977	gas phase; Entropy change is questionable
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.7	cal/mol*K	PHPMS	Hiraoka, Nakajima, et al., 1988	gas phase
Δ_rS°	15.	cal/mol*K	PHPMS	Meot-Ner (Mautner) and Field, 1977	gas phase; Entropy change is questionable

( Oxygen cation • 2) + = ( • 3)

By formula: (O₂⁺ • 2N₂) + N₂ = (O₂⁺ • 3N₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	4.2 ± 0.3	kcal/mol	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Δ_rH°	3.5	kcal/mol	HPMS	Speller and Fitaire, 1983	gas phase; Entropy change is questionable
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.6	cal/mol*K	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Δ_rS°	12.1	cal/mol*K	HPMS	Speller and Fitaire, 1983	gas phase; Entropy change is questionable

( Oxygen cation • ) + = ( • 2)

By formula: (O₂⁺ • N₂) + N₂ = (O₂⁺ • 2N₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	4.5 ± 0.3	kcal/mol	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Δ_rH°	4.3	kcal/mol	HPMS	Speller and Fitaire, 1983	gas phase; Entropy change is questionable
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.1	cal/mol*K	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Δ_rS°	13.8	cal/mol*K	HPMS	Speller and Fitaire, 1983	gas phase; Entropy change is questionable

( Oxygen cation • ) + = ( • 2)

By formula: (O₂⁺ • O₂) + O₂ = (O₂⁺ • 2O₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	5.9 ± 0.3	kcal/mol	PHPMS	Hiraoka, 1988	gas phase
Δ_rH°	6.87 ± 0.06	kcal/mol	PHPMS	Conway and Janik, 1970	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.3	cal/mol*K	PHPMS	Hiraoka, 1988	gas phase
Δ_rS°	31.78	cal/mol*K	PHPMS	Conway and Janik, 1970	gas phase

( Oxygen cation • 3) + = ( • 4)

By formula: (O₂⁺ • 3O₂) + O₂ = (O₂⁺ • 4O₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.1 ± 0.2	kcal/mol	PHPMS	Hiraoka, 1988	gas phase
Δ_rH°	2.46 ± 0.18	kcal/mol	PHPMS	Conway and Janik, 1970	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.2	cal/mol*K	PHPMS	Hiraoka, 1988	gas phase
Δ_rS°	23.9	cal/mol*K	PHPMS	Conway and Janik, 1970	gas phase

( Oxygen cation • 2) + = ( • 3)

By formula: (O₂⁺ • 2O₂) + O₂ = (O₂⁺ • 3O₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.5 ± 0.2	kcal/mol	PHPMS	Hiraoka, 1988	gas phase
Δ_rH°	2.5 ± 0.1	kcal/mol	PHPMS	Conway and Janik, 1970	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.7	cal/mol*K	PHPMS	Hiraoka, 1988	gas phase
Δ_rS°	19.8	cal/mol*K	PHPMS	Conway and Janik, 1970	gas phase

( Oxygen cation • 4) + = ( • 5)

By formula: (O₂⁺ • 4O₂) + O₂ = (O₂⁺ • 5O₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1.9 ± 0.2	kcal/mol	PHPMS	Hiraoka, 1988	gas phase
Δ_rH°	1.8 ± 0.7	kcal/mol	PHPMS	Conway and Janik, 1970	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.4	cal/mol*K	PHPMS	Hiraoka, 1988	gas phase
Δ_rS°	17.0	cal/mol*K	PHPMS	Conway and Janik, 1970	gas phase

( Oxygen cation • 4) + = ( • 5)

By formula: (O₂⁺ • 4N₂) + N₂ = (O₂⁺ • 5N₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.7 ± 0.2	kcal/mol	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	16.2	cal/mol*K	PHPMS	Hiraoka and Nakajima, 1988	gas phase

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
0.7	184.	HPMS	Speller and Fitaire, 1983	gas phase

( Oxygen cation • 3) + = ( • 4)

By formula: (O₂⁺ • 3N₂) + N₂ = (O₂⁺ • 4N₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	4.0 ± 0.3	kcal/mol	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.5	cal/mol*K	PHPMS	Hiraoka and Nakajima, 1988	gas phase

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
0.7	204.	HPMS	Speller and Fitaire, 1983	gas phase

( Oxygen cation • 5) + = ( • 6)

By formula: (O₂⁺ • 5CO₂) + CO₂ = (O₂⁺ • 6CO₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	4.0	kcal/mol	PHPMS	Hiraoka, Nakajima, et al., 1988	gas phase; Entropy change calculated or estimated
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.	cal/mol*K	N/A	Hiraoka, Nakajima, et al., 1988	gas phase; Entropy change calculated or estimated

( Oxygen cation • 7) + = ( • 8)

By formula: (O₂⁺ • 7O₂) + O₂ = (O₂⁺ • 8O₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1.82	kcal/mol	PHPMS	Hiraoka, 1988	gas phase; Entropy change calculated or estimated
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.	cal/mol*K	N/A	Hiraoka, 1988	gas phase; Entropy change calculated or estimated

( Oxygen cation • ) + = ( • • )

By formula: (O₂⁺ • O₂) + N₂ = (O₂⁺ • N₂ • O₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.9	kcal/mol	HPMS	Speller and Fitaire, 1983	gas phase; Entropy change is questionable
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	10.1	cal/mol*K	HPMS	Speller and Fitaire, 1983	gas phase; Entropy change is questionable

( Oxygen cation • 10) + = ( • 11)

By formula: (O₂⁺ • 10N₂) + N₂ = (O₂⁺ • 11N₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1.4 ± 0.3	kcal/mol	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.2	cal/mol*K	PHPMS	Hiraoka and Nakajima, 1988	gas phase

( Oxygen cation • 9) + = ( • 10)

By formula: (O₂⁺ • 9N₂) + N₂ = (O₂⁺ • 10N₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1.7 ± 0.2	kcal/mol	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.8	cal/mol*K	PHPMS	Hiraoka and Nakajima, 1988	gas phase

( Oxygen cation • 5) + = ( • 6)

By formula: (O₂⁺ • 5N₂) + N₂ = (O₂⁺ • 6N₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.5 ± 0.2	kcal/mol	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	16.1	cal/mol*K	PHPMS	Hiraoka and Nakajima, 1988	gas phase

( Oxygen cation • 6) + = ( • 7)

By formula: (O₂⁺ • 6N₂) + N₂ = (O₂⁺ • 7N₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.3 ± 0.2	kcal/mol	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	18.5	cal/mol*K	PHPMS	Hiraoka and Nakajima, 1988	gas phase

( Oxygen cation • 7) + = ( • 8)

By formula: (O₂⁺ • 7N₂) + N₂ = (O₂⁺ • 8N₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	2.1 ± 0.2	kcal/mol	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.3	cal/mol*K	PHPMS	Hiraoka and Nakajima, 1988	gas phase

( Oxygen cation • 8) + = ( • 9)

By formula: (O₂⁺ • 8N₂) + N₂ = (O₂⁺ • 9N₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1.9 ± 0.2	kcal/mol	PHPMS	Hiraoka and Nakajima, 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.1	cal/mol*K	PHPMS	Hiraoka and Nakajima, 1988	gas phase

( Oxygen cation • 2) + = ( • 3)

By formula: (O₂⁺ • 2N₂O) + N₂O = (O₂⁺ • 3N₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	5.9	kcal/mol	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.	cal/mol*K	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase

( Oxygen cation • 2) + = ( • 3)

By formula: (O₂⁺ • 2CO₂) + CO₂ = (O₂⁺ • 3CO₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	6.2 ± 0.3	kcal/mol	PHPMS	Hiraoka, Nakajima, et al., 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.8	cal/mol*K	PHPMS	Hiraoka, Nakajima, et al., 1988	gas phase

( Oxygen cation • 3) + = ( • 4)

By formula: (O₂⁺ • 3N₂O) + N₂O = (O₂⁺ • 4N₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	5.2	kcal/mol	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.	cal/mol*K	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase

( Oxygen cation • 3) + = ( • 4)

By formula: (O₂⁺ • 3CO₂) + CO₂ = (O₂⁺ • 4CO₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	5.1 ± 0.3	kcal/mol	PHPMS	Hiraoka, Nakajima, et al., 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.6	cal/mol*K	PHPMS	Hiraoka, Nakajima, et al., 1988	gas phase

( Oxygen cation • 4) + = ( • 5)

By formula: (O₂⁺ • 4N₂O) + N₂O = (O₂⁺ • 5N₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	4.8	kcal/mol	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	23.	cal/mol*K	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase

( Oxygen cation • 4) + = ( • 5)

By formula: (O₂⁺ • 4CO₂) + CO₂ = (O₂⁺ • 5CO₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	4.5 ± 0.5	kcal/mol	PHPMS	Hiraoka, Nakajima, et al., 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.0	cal/mol*K	PHPMS	Hiraoka, Nakajima, et al., 1988	gas phase

( Oxygen cation • 5) + = ( • 6)

By formula: (O₂⁺ • 5N₂O) + N₂O = (O₂⁺ • 6N₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	4.3	kcal/mol	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.	cal/mol*K	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase

( Oxygen cation • 6) + = ( • 7)

By formula: (O₂⁺ • 6N₂O) + N₂O = (O₂⁺ • 7N₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3.9	kcal/mol	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.	cal/mol*K	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase

( Oxygen cation • ) + = ( • 2)

By formula: (O₂⁺ • N₂O) + N₂O = (O₂⁺ • 2N₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.5	kcal/mol	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.	cal/mol*K	PHPMS	Hiraoka, Fujimaki, et al., 1994	gas phase

( Oxygen cation • 5) + = ( • 6)

By formula: (O₂⁺ • 5O₂) + O₂ = (O₂⁺ • 6O₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1.9 ± 0.3	kcal/mol	PHPMS	Hiraoka, 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.7	cal/mol*K	PHPMS	Hiraoka, 1988	gas phase

( Oxygen cation • 6) + = ( • 7)

By formula: (O₂⁺ • 6O₂) + O₂ = (O₂⁺ • 7O₂)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	1.9 ± 0.4	kcal/mol	PHPMS	Hiraoka, 1988	gas phase
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.9	cal/mol*K	PHPMS	Hiraoka, 1988	gas phase

Oxygen cation + = ( • )

By formula: O₂⁺ + O₂S = (O₂⁺ • O₂S)

Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	9.6	kcal/mol	FA	Adams and Bohme, 1970	gas phase; switching reaction(O2+)O2; Conway and Janik, 1970

Oxygen cation + = ( • )

By formula: O₂⁺ + H₂O = (O₂⁺ • H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	16.	kcal/mol	FA	Adams and Bohme, 1970	gas phase; switching reaction(O2+)SO2, Δ_rH>

( Oxygen cation • • ) + = ( • 2 • )

By formula: (O₂⁺ • N₂ • O₂) + N₂ = (O₂⁺ • 2N₂ • O₂)

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
0.5	230.	HPMS	Speller and Fitaire, 1983	gas phase

Oxygen cation + = ( • )

By formula: O₂⁺ + Kr = (O₂⁺ • Kr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.6	kcal/mol	PDiss	Jarrold, Misev, et al., 1984	gas phase

Constants of diatomic molecules

Go To: Top, Reaction thermochemistry data, References, Notes

Data compiled by: Klaus P. Huber and Gerhard H. Herzberg

Data collected through March, 1977

Symbols used in the table of constants
Symbol	Meaning
State	electronic state and / or symmetry symbol
T_e	minimum electronic energy (cm^-1)
ω_e	vibrational constant – first term (cm^-1)
ω_ex_e	vibrational constant – second term (cm^-1)
ω_ey_e	vibrational constant – third term (cm^-1)
B_e	rotational constant in equilibrium position (cm^-1)
α_e	rotational constant – first term (cm^-1)
γ_e	rotation-vibration interaction constant (cm^-1)
D_e	centrifugal distortion constant (cm^-1)
β_e	rotational constant – first term, centrifugal force (cm^-1)
r_e	internuclear distance (Å)
Trans.	observed transition(s) corresponding to electronic state
ν₀₀	position of 0-0 band (units noted in table)

Diatomic constants for ¹⁶O₂⁺
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
A detailed review of O₂⁺ and its spectrum may be found in Krupenie, 1972. Predicted electronc states and potential functions Beebe, Thulstrup, et al., 1976; contains references to earlier theoretical work.
x₂ ²Σ^-	532.1 eV 1										x₂ → A	526.4 eV 2
	↳LaVilla, 1975
											(x₂ → X)	531.8 eV 3
	↳LaVilla, 1975
x₁ ⁴Σ^-	531.0 eV 1										x₁ → a	526.4 eV 2
x₁ ⁴Σ^-	↳LaVilla, 1975
Several additional states observed in ESCA studies Siegbahn, Nordling, et al., 1969 and tentatively assigned by Jonathan, Morris, et al., 1974.
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
(²Σ_g^-)	29.5 eV 4
(⁴Σ_g^-)	27.5 eV 4
(²Σ_u^-)	15.8 eV 5
c ⁴Σ_u^-	(100914)	[1545] 6			[1.561] 7			[6.7E-6]		[1.162₀]	c → b V	51540.7 Z
c ⁴Σ_u^-	↳LeBlanc, 1963; missing citation
(²Π_u)	(90000) 8
B ²Σ_g^-	66719	1156 9	22 9							(1.29₈) 10
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
D (²Δ_g)	62730	920 11	(12)							(1.33) 12
C (²Φ_u)	(53620)	(900) 13
b ⁴Σ_g^-	49552	1196.77 Z	17.09 14		1.2872₉ 15	0.02206		5.81E-6	1.8₅E-7	1.2796₄	b 16 → a 17 V	16666.74 Z
b ⁴Σ_g^-	↳Nevin, 1938; Nevin and Murphy, 1941; Weniger, 1962
b' (⁴Π_g)	(48000) 18										b' ← a
b' (⁴Π_g)	↳Moselev, Tadjeddine, et al., 1976
A ²Π_u	40669.₃ 19	898.2₅ Z	13.57₃ 7		1.0617₀	0.0193₆ 20	-1.7₃E-4	5.94E-6 21		1.4090₅	A 22 → X 23 R	40068.₁ Z
A ²Π_u	↳Bozoky, 1937; Feast, 1950; Bhale and Rao, 1968; Krupenie, 1972; Albritton, Harrop, et al., 1973; Colbourn and Douglas, 1977; Bhale and Narasimham, 1976
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
a ⁴Π_ui	32964 24	1035.69 Z	10.39 14		1.1046₆	0.01575 25		4.88E-6 25		1.3813₈
X ²Π_g	197.3 26	1904.7₇ Z	16.25₉ 14		1.6913	0.01976 27		5.32E-6 28		1.1164
X ²Π_g	0	1904.7₇ Z	16.25₉ 14		1.6913	0.01976 27		5.32E-6 28		1.1164

Notes

Removal of a 1s₀ electron from the ground state of O₂. 31

Unresolved vertical transitions.

Predicted vertical transition; in the X-ray emission spectrum of LaVilla, 1975 this transition is hidden by an artefact.

Removal of a 2σ_g electron from the ground state of O₂. 32

Removal of a 2σ_u electron from the ground state of O₂. 33

Average of values obtained by photoelectron spectroscopy Edqvist, Lindholm, et al., 1970 and from the limits of Codling and Madden's Rydberg series.

Spin splitting constant ε = 0.44 cm^-1. Only bands having v'=0 occur in emission; predissociation Edqvist, Lindholm, et al., 1970, Schopman and Locht, 1974.

Diffuse (predissociating) state observed in the photoelectron spectrum of O₂; vertical I.P. ~24 eV Edqvist, Lindholm, et al., 1970, Gardner and Samson, 1975. Probably highest ²Π_u sate of configuration ...π_u³π_g² Dixon and Hull, 1969.

From the limits of Tanaka and Takamine's Rydberg series; in good agreement with constants obtained from photoelectron spectra Edqvist, Lindholm, et al., 1970. Predissociation Doolittle, Schoen, et al., 1968, Schopman and Locht, 1974, Stockdale and Deleanu, 1974.

Franck-Condon factor analysis of photoelectron band intensities Jonathan, Morris, et al., 1974.

Only observed in the photoelectron spectrum of O₂(¹Δ_g) Jonathan and Morris, 1971, Jonathan, Morris, et al., 1974; tentatively identified as convergence limit of a fragmentary Rydberg series Lindholm, 1968. Predissociation Schopman and Locht, 1974.

Franck-Condon factor analysis of the photoelectron spectrum Jonathan, Morris, et al., 1974.

Only observed in the photoelectron spectrum of O₂(¹Δ_g) Jonathan, Morris, et al., 1974; vibrational numbering uncertain.

RKR potential curves Krupenie, 1972, Albritton, Schmeltekopf, et al., 1979. Calculated Franck-Condon factors for ionizing transitions from X ³Σ_g^-, a ¹Δ_g, b ¹Σ_g⁺ Halmann and Laulicht, 1965, Asundi and Ramachandrarao, 1969, Krupenie, 1972, Albritton, Schmeltekopf, et al., 1979, and for recombination transitions from X ²Π_g and a ⁴Π_u to B ³Σ_u^- Krupenie, 1972. Halmann and Laulicht, 1965 give also results for ¹⁶O¹⁸O and ¹⁸O₂; note, however, that their calculations for transitions to X ²Π_g are based on the previously accepted but now abandoned vibrational numbering for the ground state of O₂⁺ and lead to disagreement with observed photo-electron intensities Spohr and Puttkamer, 1967. Experimental Franck-Condon factors from photoelectron spectra Edqvist, Lindholm, et al., 1970, Gardner and Samson, 1974, Gardner and Samson, 1975.

Spin splitting constant ε =0.1487 cm^-1.

Radiative lifetime τ = 1.1₅ μs Jeunehomme, 1966, Fink and Welge, 1968, Borst and Zipf, 1970, Fairbairn, 1974.

Observed in various discharges Rao, 1963 and in aurorae Nicolet and Dogniaux, 1950, Vegard, 1950, Dahlstrom and Hunten, 1951, Rao, 1964. Excitation by electron impact Nishimura, 1968, by fast ions Herman, Ferguson, et al., 1961, Dufay, Druetta, et al., 1965. Franck-Condon factors Krupenie, 1972, Albritton, Schmeltekopf, et al., 1979. Rotational line strengths Zare, 1972.

Weakly bound state arising from ³P + ⁴S Beebe, Thulstrup, et al., 1976; in its unstable region observed by laser photofragment spectroscopy.

A_v increases from A₀ = -3.6 to A₁₅ = +10.0 Bhale, 1972, Albritton, Harrop, et al., 1973, Colbourn and Douglas, 1977, Bhale and Narasimham, 1976. Theoretical interpretation Raftery and Richards, 1975.

Constants fitted to v'≤8 Albritton, Harrop, et al., 1973. Additional B_v values up to v=15 are listed by Colbourn and Douglas, 1977 who also give Λ-type doubling constants.

D_v= +0.06(v+1/2) + 0.01₂(v+1/2)² Albritton, Harrop, et al., 1973; the D_v values have been computed Albritton, Harrop, et al., 1973 from the experimental potential curve.

Radiative lifetime τ = 0.69 μs Jeunehomme, 1966, Fink and Welge, 1968.

Excitation by electron impact; its effect on the rotational temperature Branscomb, 1950. Franck-Condon factors Asundi and Ramachandrarao, 1969, Albritton, Schmeltekopf, et al., 1969, Krupenie, 1972, Albritton, Schmeltekopf, et al., 1979.

A₀...A₆ = -47.79 ... -48.01 Kovacs and Weniger, 1962; anomalous dependence on J of the multiplet splitting Budo and Kovacs, 1955, Kovacs and Weniger, 1962. T_e calculated from the limit (b ⁴Σ_g^-) of Tanaka and Takamine's Rydberg series with I.P (O₂), v₀₀(b→a), and the constants for a, X.

Constants representing v=0,1,2; β_e = -0.095~E-6, v=0,1,2 Nevin, 1938. For v = 3...6, see Nevin and Murphy, 1941, Weniger, 1962. Slightly different constants in Veseth, 1975.

A_v decreases from A₀ = +200.33 Colbourn and Douglas, 1977 to A₁₀ = +192.0₅ Albritton, Harrop, et al., 1973. See also Raftery and Richards, 1975.

Constants fitted to v≤10 Albritton, Harrop, et al., 1973. Selected B_v values have been reevaluated from more precise measurements by Colbourn and Douglas, 1977 who also give improved Λ-type doubling constants.

D_v= +0.03E-6(v+1/2) + ... Albritton, Harrop, et al., 1973; D_v computed from RKR potential Albritton, Harrop, et al., 1973.

D₀⁰(O₂) + I.P.(O) - I.P.(O₂)

From the electron impact appearance potential of O₂⁺⁺, A.P. = 36.3 eV Dorman and Morrison, 1963, and I.P.(O₂). Daly and Powell, 1967 give A.P. = 37.2 eV.

Highly excited states (K limits) observed in X-ray photo-electron Siegbahn, Nordling, et al., 1969 and emission LaVilla, 1975 spectra.

Observed in the low-resolution X-ray photoelectron spectrum of Siegbahn, Nordling, et al., 1969. In the 304 Å photoelectron spectrum Gardner and Samson, 1975, 2, Gardner and Samson, 1975 find a very broad maximum corresponding to ⁴Σ_g^- and two sharp peaks (I.P. 40.33 and 40.40 eV) corresponding to ²Σ_g^-.

Observed in the X-ray photoelectron spectrum Siegbahn, Nordling, et al., 1969. A very weak broad maximum appears near 27.5 eV in the 304 Å photoelectron spectrum of Edqvist, Lindholm, et al., 1970; not confirmed by Gardner and Samson, 1975. See also Jonathan, Morris, et al., 1974.

References

Go To: Top, Reaction thermochemistry data, Constants of diatomic molecules, Notes

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Notes

Go To: Top, Reaction thermochemistry data, Constants of diatomic molecules, References

Symbols used in this document:

T Temperature

Δ_rG° Free energy of reaction at standard conditions

Δ_rH° Enthalpy of reaction at standard conditions

Δ_rS° Entropy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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T	Temperature
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions