Hydroxyl-d

Formula: DO
Molecular weight: 18.0135
IUPAC Standard InChI: InChI=1S/HO/h1H/i1D
IUPAC Standard InChIKey: TUJKJAMUKRIRHC-MICDWDOJSA-N
CAS Registry Number: 13587-54-7
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Isotopologues:
- Hydroxyl radical
- hydroxyl-t
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Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, Constants of diatomic molecules, References, Notes

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	8.748	kcal/mol	Review	Chase, 1998	Data last reviewed in June, 1977
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	45.327	cal/mol*K	Review	Chase, 1998	Data last reviewed in June, 1977

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
C_p = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.

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View table.

Temperature (K)	298. to 1500.	1500. to 6000.
A	6.923841	8.185801
B	-0.874270	0.476200
C	2.518100	-0.072925
D	-0.896169	0.005011
E	0.027446	-1.083870
F	6.794209	4.414401
G	54.01831	53.13420
H	8.748100	8.748100
Reference	Chase, 1998	Chase, 1998
Comment	Data last reviewed in June, 1977	Data last reviewed in June, 1977

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, References, Notes

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
B - John E. Bartmess

View reactions leading to DO⁺ (ion structure unspecified)

Electron affinity determinations

EA (eV)	Method	Reference	Comment
1.825543 ± 0.000044	LPD	Schulz, Mead, et al., 1982	Given: 1.822549(37) eV. Derived acidity is for DOH -> DO- + H+; B
1.825543 ± 0.000044	LPD	Schulz, Mead, et al., 1982	For D2O -> DO- + D+. BDE: 120.96±0.05 Qian, Song, et al., 2002 ΔSacid: 23.2; B
1.8230 ± 0.0020	LPD	Hotop, Patterson, et al., 1974	B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
13.0290 ± 0.0002	TE	Wiedmann, Tonkyn, et al., 1992	LL

Constants of diatomic molecules

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes

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

Data collected through May, 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 ¹⁶O²H
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
C ²Σ⁺	(89470)	(898)	(10)		[2.235] 1					[2.053]	C → A 2 3 R	56090.3 Z
C ²Σ⁺	↳Felenbok, 1963; missing citation
C ²Σ⁺ 4											(C → X) 2	(88568)
C ²Σ⁺ 4	↳missing citation
D ²Σ^-	(82160)	(2074)			[8.2283] 5			[5.179E-4]		[1.0701₈]	D ← X R	81853.22 6 Z
D ²Σ^-	↳Douglas, 1974
B ²Σ⁺	69775	[546.9] Z	7		[2.745] 8	9		[2.50E-4] 10		[1.852₉]	B → A 11 R	36275.7 Z
B ²Σ⁺	↳Barrow, 1956; Herman, Felenbok, et al., 1961; missing citation; Czarny and Felenbok, 1968; missing citation
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 ²Σ⁺	32680.8₅ 12	2316.17 Z	50.433 13	-0.2350	9.193₆ 14 15 16 17	0.318₁ 18	-0.0011₉	[5.763E-4] 19		1.0124	A ↔ X 20 21 R	32477.18 6 Z
A ²Σ⁺	↳missing citation; Clyne, Coxon, et al., 1973; Coxon, 1975
X ²Π_i	0 22	2720.24 Z	44.055		10.020₉ 23 17	0.275₇ 24	.000₆	[5.374E-4] 25		0.9697₅ 26
	↳Dousmanis, Sanders, et al., 1955; Meerts and Dymanus, 1973; Meerts and Dymanus, 1975
	ESR sp. 27
	↳Carrington and Lucas, 1970

Notes

Spin splitting constant γ₀ = +0.6.

Lifetimes of 6.1 and ~2 ns have been reported Smith and Stella, 1975 for the upper state of the C→A bands and for the 1850 group, respectively. See 3 of O¹H.

Only the 0-11 and 0-12 bands have been observed Carlone and Dalby, 1969.

Strong many-line spectrum 1900-1700 Å, tentative identification.

Spin splitting constant γ₀ = -0.156.

See note h of O¹H.

ΔG(3/2) = 357.9 Carlone and Dalby, 1969. Using isotope relations Barrow, 1956 derives ω_e = 684, ω_ex_e = 55.₇, ω_ey_e = -8.₃.

Spin splitting constant γ < 0.05.

B₁ = 2.445, B₂ = 1.947 Carlone and Dalby, 1969.

D₁ = 4.48E-4 Carlone and Dalby, 1969, D₂ = 18.9E-4; H₀ = -12E-7, H₁ = -16E-7 Carlone and Dalby, 1969.

Franck-Condon factors Felenbok, 1963.

T_e has been corrected for the effects of Y₀₀ on the zero-point energy in both upper and lower state and for a small electronic term o_vΣ due to interaction with the ²Π state; see Coxon, 1975.

The constants represent only v=0...3, Coxon, 1975; Vibrational energy levels and ΔG values up to v=13 are listed in Carlone and Dalby, 1969. Preliminary vibrational constants may be found in Barrow, 1956.

Spin splitting constants Coxon, 1975: γ₀ = +0.1201 [good agreement with Douglas, 1974], γ₁ = +0.117₀, γ₂ = +0.111₄.

In low-pressure flames and discharges the intensity of emission lines originating in v' = 0, 1, 2 decreases rapidly above N' = 29, 26, 17, respectively Broida and Kane, 1953, owing to predissociation by ⁴Σ^- (see 15 of O¹H); substantially higher N' values in Palmer and Naegeli, 1968 correspond to the first lines of zero intensity. The lifetime of the v' = 0 rotational levels drops sharply above N' ~ 34 Elmergreen and Smith, 1972, Wilcox, Anderson, et al., 1975. A much stronger predissociation occurs for v = 7...12 causing diffuseness in the B→A bands in low pressure discharges Carlone and Dalby, 1969, Czarny, Felenbok, et al., 1971; asymmetric line shapes in the 0-9 band have been studied by Carlone, 1974 and have been found Carlone, 1975 to contain a Q component because of mixing with the ⁴Π state that causes the predissociation Czarny, Felenbok, et al., 1971.

μ_el(v=0) = 2.16 D Scarl and Dalby, 1971, see note q of O¹H. A considerably lower value of 1.72 D was derived by Weinstock and Zare, 1973 from Stark shifts in the location of high-field level crossings and appears to be favored by ab initio calculations [for references see Weinstock and Zare, 1973]. Hfs constants from high-field level crossing experiments in Weinstock and Zare, 1973 [eqQ corrected by Woods and Dixon, 1976 and German, 1976].

RKR potential functions Coxon, 1975.

The equilibrium constants refer to the true mechanical B_v values derived by Coxon, 1975 from the effective constants (given in the same paper) for v≤3. Term values for v≤3 Clyne, Coxon, et al., 1973.

+1.65E-8J³(J+1)³ - 6.₀E-13J⁴(J+1)⁴ Coxon, 1975; good agreement with D₀ and H₀ of Douglas, 1974. Coxon, 1975 gives D_v, H_v for v≤2.

Radiative lifetimes τ(v=0,N=1) = 691 ± 9 ns, τ(v=1,N=1) = 712 ± 10 ns, τ(v=2,N=1) = 736 ± 13 ns German, 1975. Elmergreen and Smith, 1972, Becker and Haaks, 1973, Brophy, Silver, et al., 1974, Wilcox, Anderson, et al., 1975 give somewhat longer lifetimes for low rotational levels in v=0; Hanle effect measurements de Zafra, Marshall, et al., 1971, German, Bergeman, et al., 1973 are slightly lower. Oscillator strengths from high-resolution line absorption: f₀₀ = 0.00096 and f₁₀ = 0.00026 for the rotationless molecule Rouse and Engleman, 1973.

Zeeman effect in the 0-0 band Thakur, Rai, et al., 1968, Nanes and Robinson, 1971, magnetic rotation spectrum Nanes and Robinson, 1971. Absorption and emission in solid Ne Tinti, 1968. Franck-Condon factors Felenbok, 1963, Coxon, 1975. Vibrational intensity distribution, variation of the transition moment with r, rotational dependence of transition probabilities Crosley and Lengel, 1977.

A₀ = -139.23₀, A₁ = -139.44₀, A₂ = -139.64₄ Coxon, 1975. Ab initio calculation of spin-orbit coupling parameters Coxon and Hammersley, 1975.

Λ-type doubling parameters p₀ = +0.1266, q₀ = -0.01093₄; additional constants for v≤3 Coxon, 1975; ab initio calculation Coxon and Hammersley, 1975.

Term values for v≤3 Clyne, Coxon, et al., 1973.

D₁ = 5.331E-4, D₂ = 5.28E-4; H₀ = 1.93₅E-8, H₁ = +2.06₅E-8, H₂ = +2.46E-8; L₀ = -5.2E-13 Coxon, 1975. For v=0 good agreement with Douglas, 1974.

Hf Λ-doubling sp. 30

Spectrum of ¹⁷OD; magnetic hf and electric quadrupole coupling constants.

From D₀⁰(OH) assuming zero electronic isotope shift.

From I.P.(OH) and the zero-point energies of OH, OD, OH⁺, OD⁺. Photoelectron spectroscopy gives 13.01 eV Katsumata and Lloyd, 1977.

Λ-doubling and hfs coupling constants. Dipole moment μ_el(v=0)= 1.6531₂ D, from Stark shifts of hf Λ-doubling transitions Meerts and Dymanus, 1973, 2; see also Scarl and Dalby, 1971.

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, Notes

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Schulz, Mead, et al., 1982
Schulz, P.A.; Mead, R.D.; Jones, P.L.; Lineberger, W.C., OH- and OD- threshold photodetachment, J. Chem. Phys., 1982, 77, 1153. [all data]

Qian, Song, et al., 2002
Qian, X.M.; Song, Y.; Lau, K.C.; Ng, C.Y.; Liu, J.B.; Chen, W.W.; He, G.Z., A pulsed field ionization photoelectron-photoion coincidence study of the dissociative photoionization process D2O+h nu - OD++D+e(-), Chem. Phys. Lett., 2002, 353, 1-2, 19-26, https://doi.org/10.1016/S0009-2614(01)01442-7 . [all data]

Hotop, Patterson, et al., 1974
Hotop, H.; Patterson, T.A.; Lineberger, W.C., High resolution photodetachment study of OH- and OD- in the threshold region 7000-6450 Å, J. Chem. Phys., 1974, 60, 1806. [all data]

Wiedmann, Tonkyn, et al., 1992
Wiedmann, R.T.; Tonkyn, R.G.; White, M.G.; Wang, K.; McKoy, V., Rotationally resolved threshold photoelectron spectra of OH and OD, J. Chem. Phys., 1992, 97, 768. [all data]

Felenbok, 1963
Felenbok, P., Contribution a l'etude du spectre moleculaire des radicaux OH et OD, Ann. Astrophys., 1963, 26, 393. [all data]

Douglas, 1974
Douglas, A.E., Absorption of OH in the 1200 Å region, Can. J. Phys., 1974, 52, 318. [all data]

Barrow, 1956
Barrow, R.F., The B²Σ⁺-A²Σ⁺ band-systems of OH and OD, Ark. Fys., 1956, 11, 281. [all data]

Herman, Felenbok, et al., 1961
Herman, L.; Felenbok, P.; Herman, R., Spectre d'emission des radicaux OH et OD, J. Phys. Radium, 1961, 22, 83. [all data]

Czarny and Felenbok, 1968
Czarny, J.; Felenbok, P., Etude a tres haute resolution de la transition B²Σ⁺ → A²Σ⁺ de OH et OD a l'aide d'une source haute frequence mise au point a cet effet, Ann. Astrophys., 1968, 31, 141. [all data]

Clyne, Coxon, et al., 1973
Clyne, M.A.A.; Coxon, J.A.; Woon Fat, A.R., The A²Σ⁺-X²Π_i electronic band system of the OD free radical. Spectroscopic data for the 0-0 sequence, and rotational term values for A²Σ⁺ and X²Π_i, J. Mol. Spectrosc., 1973, 46, 146. [all data]

Coxon, 1975
Coxon, J.A., The A²Σ⁺-X²Π_i system of OD. Determination of molecular constants by the direct two-state fit approach, J. Mol. Spectrosc., 1975, 58, 1. [all data]

Dousmanis, Sanders, et al., 1955
Dousmanis, G.C.; Sanders, T.M., Jr.; Townes, C.H., Microwave spectra of the free radicals OH and OD, Phys. Rev., 1955, 100, 1735. [all data]

Meerts and Dymanus, 1973
Meerts, W.L.; Dymanus, A., Accurate frequencies below 5 GHz of the lower J states of OD, Astrophys. J., 1973, 180, 93. [all data]

Meerts and Dymanus, 1975
Meerts, W.L.; Dymanus, A., A molecular beam electric resonance study of the hyperfine Λ doubling spectrum of OH, OD, SH, and SD, Can. J. Phys., 1975, 53, 2123. [all data]

Carrington and Lucas, 1970
Carrington, A.; Lucas, J.D., Electron resonance of gaseous diatomic hydrides. I. ¹⁷O hyperfine and quadrupole interactions in OH and OD, Proc. R. Soc. London A, 1970, 314, 567. [all data]

Smith and Stella, 1975
Smith, Wm.H.; Stella, G., Lifetimes for OH and OD electronic states with resonance transitions in the region between 1700 and 1950 Å, J. Chem. Phys., 1975, 63, 2395. [all data]

Carlone and Dalby, 1969
Carlone, C.; Dalby, F.W., Spectrum of the hydroxyl radical, Can. J. Phys., 1969, 47, 1945. [all data]

Broida and Kane, 1953
Broida, H.P.; Kane, W.R., Rotational intensity distributions of OH and OD in an electrodeless discharge through water vapor, Phys. Rev., 1953, 89, 1053. [all data]

Palmer and Naegeli, 1968
Palmer, H.B.; Naegeli, D.W., Predissociation of chemiluminescent OH and OD, J. Mol. Spectrosc., 1968, 28, 417-421. [all data]

Elmergreen and Smith, 1972
Elmergreen, B.G.; Smith, W.H., Direct measurement of the lifetimes and predissociation probabilities for rotational levels of the OH and OD A²Σ⁺ states, Astrophys. J., 1972, 178, 557. [all data]

Wilcox, Anderson, et al., 1975
Wilcox, D.; Anderson, R.; Peacher, J., Rotational and predissociation lifetimes of the A²Σ⁺ state of OD, J. Opt. Soc. Am., 1975, 65, 1368. [all data]

Czarny, Felenbok, et al., 1971
Czarny, J.; Felenbok, P.; Lefebvre-Brion, H., High vibrational level predissociation in the A²Σ⁺ state of OD, J. Phys. B:, 1971, 4, 124. [all data]

Carlone, 1974
Carlone, C., Asymmetric line shapes in the B → A system of OD, Phys. Rev. A: Gen. Phys., 1974, 9, 606. [all data]

Carlone, 1975
Carlone, C., Interference effects in the excitation of resonances with fine structure - an application to the predissociation in the B → A system of the deutroxyl radical, Phys. Rev. A: Gen. Phys., 1975, 12, 2464. [all data]

Scarl and Dalby, 1971
Scarl, E.A.; Dalby, F.W., High-field Stark effects on the near ultraviolet spectrum of the hydroxyl radical, Can. J. Phys., 1971, 49, 2825. [all data]

Weinstock and Zare, 1973
Weinstock, E.M.; Zare, R.N., High-field level-crossing and Stark studies of the A²Σ⁺ state of OD, J. Chem. Phys., 1973, 58, 4319. [all data]

Woods and Dixon, 1976
Woods, R.C.; Dixon, T.A., Comment on the quadrupole coupling constants in the A²Σ⁺ states of OD and NO, J. Chem. Phys., 1976, 64, 5319. [all data]

German, 1976
German, K.R., High field level crossing measurements of tha A²Σ⁺ state of OD, J. Chem. Phys., 1976, 64, 4192. [all data]

German, 1975
German, K.R., Direct measurement of the radiative lifetimes of the A²Σ⁺ (V' = 0) states of OH and OD, J. Chem. Phys., 1975, 62, 2584. [all data]

Becker and Haaks, 1973
Becker, K.H.; Haaks, D., Measurement of the natural lifetimes and quenching rate constants of OH(²Σ⁺, v = 0,1) and OD(²Σ⁺, v = 0,1) radicals, Z. Naturforsch. A, 1973, 28, 249. [all data]

Brophy, Silver, et al., 1974
Brophy, J.H.; Silver, J.A.; Kinsey, J.L., Direct measurement of the radiative lifetime of the A²Σ⁺(v' = 0, K' = 1, J' = 3/2) state of OH and OD, Chem. Phys. Lett., 1974, 28, 418. [all data]

de Zafra, Marshall, et al., 1971
de Zafra, R.L.; Marshall, A.; Metcalf, H., Measurement of lifetime and g factors by level crossing and optical double resonance in the OH and OD free radicals, Phys. Rev. A: Gen. Phys., 1971, 3, 1557. [all data]

German, Bergeman, et al., 1973
German, K.R.; Bergeman, T.H.; Weinstock, E.M.; Zare, R.N., Zero-field level crossing and optical radio-frequency double resonance studies of the A²Σ⁺ states of OH and OD, J. Chem. Phys., 1973, 58, 4304. [all data]

Rouse and Engleman, 1973
Rouse, P.E.; Engleman, R., Jr., Oscillator strengths from line absorption in a high-temperature furnace. I. The (0,0) and (1,0) bands of the A²Σ⁺-X²Π_i transition in OH and OD, J. Quant. Spectrosc. Radiat. Transfer, 1973, 13, 1503. [all data]

Thakur, Rai, et al., 1968
Thakur, S.N.; Rai, D.K.; Singh, N.L., Zeeman effect in the (0, 0) band of OD, J. Chem. Phys., 1968, 48, 3389. [all data]

Nanes and Robinson, 1971
Nanes, R.; Robinson, D.W., Magnetic rotation spectra of the A²Σ⁺-X²Π_i transition of OH and OD, J. Chem. Phys., 1971, 55, 963. [all data]

Tinti, 1968
Tinti, D.S., Absorption and emission spectra of OH and OD in solid Ne. Evidence for rotation, J. Chem. Phys., 1968, 48, 1459. [all data]

Crosley and Lengel, 1977
Crosley, D.R.; Lengel, R.K., Relative transition probabilities in the A-X system of OD, J. Quant. Spectrosc. Radiat. Transfer, 1977, 17, 59. [all data]

Coxon and Hammersley, 1975
Coxon, J.A.; Hammersley, R.E., Spin-orbit coupling and Λ-type doubling in the ground state of OD, X²Π. Comparison of experimental constants with ab initio calculations, J. Mol. Spectrosc., 1975, 58, 29. [all data]

Katsumata and Lloyd, 1977
Katsumata, S.; Lloyd, D.R., The photoelectron spectra of the OH and OD radicals, Chem. Phys. Lett., 1977, 45, 519. [all data]

Meerts and Dymanus, 1973, 2
Meerts, W.L.; Dymanus, A., Electric dipole moments of OH and OD by molecular beam electric resonance, Chem. Phys. Lett., 1973, 23, 45. [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:

EA Electron affinity

S°_{gas,1 bar} Entropy of gas at standard conditions (1 bar)

Δ_fH°_gas Enthalpy of formation of gas at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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EA	Electron affinity
S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions