[2H]hydrogen fluoride
- Formula: DF
- Molecular weight: 21.0125050
- IUPAC Standard InChI: InChI=1S/FH/h1H/i/hD
- IUPAC Standard InChIKey: KRHYYFGTRYWZRS-DYCDLGHISA-N
- CAS Registry Number: 14333-26-7
- 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:
- Other names: Hydrofluoric acid-d
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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.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -65.851 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1977 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 42.949 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1977 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = 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
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 298. to 1600. | 1600. to 6000. |
|---|---|---|
| A | 7.100020 | 8.096301 |
| B | -1.287350 | 0.478159 |
| C | 2.532371 | -0.069784 |
| D | -0.810525 | 0.004331 |
| E | 0.004260 | -1.253031 |
| F | -67.91621 | -70.33920 |
| G | 51.84469 | 50.52340 |
| H | -65.85000 | -65.85000 |
| 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 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 16.058 | TE | Guyon, Spohr, et al., 1976 | LLK |
| 16.058 ± 0.003 | PE | Walker, Dehmer, et al., 1973 | LLK |
| 16.030 ± 0.010 | PI | Berkowitz, Chupka, et al., 1971 | LLK |
| 16.05 ± 0.01 | PE | Brundle, 1970 | RDSH |
| 16.06 ± 0.01 | PE | Lempka and Price, 1968 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| D+ | 16.134 ± 0.005 | F- | PI | Berkowitz, Chupka, et al., 1971 | LLK |
| D+ | 19.513 ± 0.005 | F | PI | Berkowitz, Chupka, et al., 1971 | LLK |
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 January, 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 1Σ+ | 84824.0 1 | 839.4 Z | 8.90 | 2.1210 | 0.00712 | 0.5543E-4 | +0.0464E-4 | 2.0891 | B → X R | 833753.8 Z | ||
| ↳Johns and Barrow, 1959 | ||||||||||||
| X 1Σ+ | 0 | 2998.192 2 Z | 45.761 2 | 11.0102 2 | 0.3017 2 | 0.00275 | 5.94E-4 2 | -0.12E-4 | 0.91694 3 | |||
| ↳Talley, Kaylor, et al., 1950; Spanbauer and Rao, 1965 | ||||||||||||
| Rotation sp. 4 | ||||||||||||
| ↳Revich and Stankevich, 1966; Perkins, 1968; De Lucia, Helminger, et al., 1971 | ||||||||||||
| Mol. beam el. Reson. 5 | ||||||||||||
| ↳Muenter and Klemperer, 1970 | ||||||||||||
| Mol. beam magn. Reson. | ||||||||||||
| ↳Nelson, Leavitt, et al., 1961 | ||||||||||||
Notes
| 1 | Large electronic isotope shift. |
| 2 | Based on the 1-0 and 2-0 rotation-vibration bands Spanbauer and Rao, 1965; Using the older measurements of Talley, Kaylor, et al., 1950 for v=0,1,2 and their own measurements of the B-X system at high v" Johns and Barrow, 1959 obtain: G(v) = 3001.008(v+1/2) - 47.969(v+1/2)2 + 0.58504(v+1/2)3 - 0.028102(v+1/2)4 + 9.9959E-4(v+1/2)5 - 2.0290E-5(v+1/2)6; (v≤24) Bv = 11.00375 - 0.30362(v+1/2) + 0.0038495(v+1/2)2 - 1.7593E-4(v+1/2)3 + 9.1687E-6(v+1/2)4 - 3.1044E-7(v+1/2)5; also higher terms in the expression for Dv. De Lucia, Helminger, et al., 1971 obtain from the submillimeter microwave spectrum B0= +10.860346. |
| 3 | Rot.-vibr. sp. 8 9 4 |
| 4 | Mid- and far-infrared spectra in rare-gas matrices Mason, von Holle, et al., 1971. |
| 5 | missing note |
| 6 | From D00(HF). |
| 7 | From photoelectron spectra Lempka and Price, 1968, Brundle, 1970, 2, Walker, Dehmer, et al., 1973. Photoionization studies yield 16.03 eV Berkowitz, Chupka, et al., 1971. |
| 8 | Laser emission in the 4-3, 3-2, 2-1, 1-0 bands in transverse discharges through D2 + SF6 Coldhar, Osgood, et al., 1971; in a chemical laser source the emission extends to v=12 and Δv=6 Sileo and Cool, 1976. |
| 9 | The radiative lifetime of v=1 is 0.032 s; see Hinchen, 1974, missing citation. |
| 10 | μel(v=0, J=1)= 1.81881 D; also nuclear quadrupole and other hyperfine coupling constants. |
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.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Guyon, Spohr, et al., 1976
Guyon, P.-M.; Spohr, R.; Chupka, W.A.; Berkowitz, J.,
Threshold photoelectron spectra of HF, DF, F2,
J. Chem. Phys., 1976, 65, 1650. [all data]
Walker, Dehmer, et al., 1973
Walker, T.E.H.; Dehmer, P.M.; Berkowitz, J.,
Rotational band shapes in photoelectron spectroscopy: HF DF,
J. Chem. Phys., 1973, 59, 4292. [all data]
Berkowitz, Chupka, et al., 1971
Berkowitz, J.; Chupka, W.A.; Guyon, P.M.; Holloway, J.H.; Spohr, R.,
Photoionization mass spectrometric study of F2, HF, and DF,
J. Chem. Phys., 1971, 54, 5165. [all data]
Brundle, 1970
Brundle, C.R.,
Ionization and dissociation energies of HF and DF and their bearing on D(F2),
Chem. Phys. Lett., 1970, 7, 317. [all data]
Lempka and Price, 1968
Lempka, H.J.; Price, W.C.,
Ionization energies of HF and DF,
J. Chem. Phys., 1968, 48, 1875. [all data]
Johns and Barrow, 1959
Johns, J.W.C.; Barrow, R.F.,
The ultra-violet spectra of HF and DF,
Proc. R. Soc. London A, 1959, 251, 504. [all data]
Talley, Kaylor, et al., 1950
Talley, R.M.; Kaylor, H.M.; Nielsen, A.H.,
The infra-red spectrum and molecular constants of HF and DF,
Phys. Rev., 1950, 77, 4, 529-534. [all data]
Spanbauer and Rao, 1965
Spanbauer, R.N.; Rao, K.N.,
Vibration rotation bands of the DF molecule,
J. Mol. Spectrosc., 1965, 16, 100-102. [all data]
Revich and Stankevich, 1966
Revich, V.E.; Stankevich, S.A.,
The rotational spectra of HF and DF molecules,
Dokl. Phys. Chem. Engl. Transl., 1966, 170, 699, In original 1376. [all data]
Perkins, 1968
Perkins, A.J.,
Pure rotation spectrum of deuterium fluoride vapor,
Spectrochim. Acta, Part A, 1968, 24, 285-286. [all data]
De Lucia, Helminger, et al., 1971
De Lucia, F.C.; Helminger, P.; Gordy, W.,
Submillimeter-wave spectra and equilibrium structures of the hydrogen halides,
Phys. Rev. A: Gen. Phys., 1971, 3, 1849. [all data]
Muenter and Klemperer, 1970
Muenter, J.S.; Klemperer, W.,
Hyperfine structure constants of HF and DF,
J. Chem. Phys., 1970, 52, 6033. [all data]
Nelson, Leavitt, et al., 1961
Nelson, H.M.; Leavitt, J.A.; Baker, M.R.; Ramsey, N.F.,
Nuclear interactions in deuterium fluoride,
Phys. Rev., 1961, 122, 3, 856-859. [all data]
Mason, von Holle, et al., 1971
Mason, M.G.; von Holle, W.G.; Robinson, D.W.,
Mid- and far-infrared spectra of HF and DF in rare-gas matrices,
J. Chem. Phys., 1971, 54, 3491. [all data]
Brundle, 1970, 2
Brundle, C.R.,
Ionization and dissociation energies of HF and DF and their bearing on D0o (F2),
Chem. Phys. Lett., 1970, 7, 3, 317-322. [all data]
Coldhar, Osgood, et al., 1971
Coldhar, J.; Osgood, R.M., Jr.; Javan, A.,
Observation of intense superradiant emission in the high-gain infrared transitions of HF and DF molecules,
Appl. Phys. Lett., 1971, 18, 167. [all data]
Sileo and Cool, 1976
Sileo, R.N.; Cool, T.A.,
Overtone emission spectroscopy of HF and DF: vibrational matrix elements and dipole moment function,
J. Chem. Phys., 1976, 65, 117. [all data]
Hinchen, 1974
Hinchen, J.J.,
Determination of vibration-rotation line strengths for HF and DF by use of an HF/DF cw laser,
J. Opt. Soc. Am., 1974, 64, 1162. [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:
AE Appearance energy S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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