hydrogen fluoride

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Gas phase thermochemistry data

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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
Δfgas-273.30 ± 0.70kJ/molReviewCox, Wagman, et al., 1984CODATA Review value
Δfgas-272.55kJ/molReviewChase, 1998Data last reviewed in June, 1977
Quantity Value Units Method Reference Comment
gas,1 bar173.779 ± 0.003J/mol*KReviewCox, Wagman, et al., 1984CODATA Review value
gas,1 bar173.78J/mol*KReviewChase, 1998Data 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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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View table.

Temperature (K) 298. to 1000.1000. to 6000.
A 30.1169324.57033
B -3.2466126.893391
C 2.868116-1.243874
D 0.4579140.082583
E -0.024861-0.234060
F -281.4912-279.7653
G 210.9226202.8525
H -272.5462-272.5462
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in June, 1977 Data last reviewed in June, 1977

Phase change data

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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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil292.7KN/AStreng, 1971Uncertainty assigned by TRC = 0.25 K; TRC
Quantity Value Units Method Reference Comment
Tfus190.KN/AStreng, 1971Uncertainty assigned by TRC = 0.2 K; TRC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Reference Comment
25.2265.Campbell and Campbell, 1934Based on data from 240. to 290. K.; AC
25.2255.Simons, 1924Based on data from 190. to 320. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
273.17 to 303.094.91481556.55924.199Sheft, Perkins, et al., 1973Coefficents calculated by NIST from author's data.
198.5 to 292.94.161291142.985-17.993Stull, 1947Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

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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
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

Fluorine anion + Hydrogen cation = hydrogen fluoride

By formula: F- + H+ = HF

Quantity Value Units Method Reference Comment
Δr1555. ± 5.kJ/molAVGN/AAverage of 6 out of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Δr1530.0 ± 0.75kJ/molH-TSBlondel, Delsart, et al., 2001gas phase; Given: 3.4011895(25) eV, or 27432.446(19) cm-1, or 78.433266(577) kcal/mol; B
Δr1529.4kJ/molH-TSMartin and Hepburn, 2000gas phase; Given: 371.334±0.003 kcal/mol (corr to 298K with data from Wagman, Evans, et al., 1982).H(0K)=370.422±0.003; B
Δr1530.0 ± 0.75kJ/molH-TSBlondel, Cacciani, et al., 1989gas phase; Reported: 3.401190±0.000004 eV. acidity includes 0.9 kcal 0 to 298 K correction.; B
Δr1529. ± 8.4kJ/molIMREBierbaum, Schmidt, et al., 1981gas phase; B
Δr1503.7kJ/molN/ACheck, Faust, et al., 2001gas phase; FeCl3-; ; ΔS(EA)=5.0; B

Fluorine anion + hydrogen fluoride = (Fluorine anion • hydrogen fluoride)

By formula: F- + HF = (F- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr192. ± 6.7kJ/molCIDCWenthold and Squires, 1995gas phase; B
Δr162. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M
Δr>145. ± 19.kJ/molTherHeni and Illenberger, 1985gas phase; From CHF=CHF. Outdataed HC2. thermo used. Current value ( Berkowitz, Ellison, et al., 1994) implies Haff>57.; B
Quantity Value Units Method Reference Comment
Δr91.6J/mol*KN/ALarson and McMahon, 1983gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Δr134. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
134.289.ICRLarson and McMahon, 1983gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M

Chlorine anion + hydrogen fluoride = (Chlorine anion • hydrogen fluoride)

By formula: Cl- + HF = (Cl- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr91.2 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Δr94.1J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)SO2, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Δr63.2 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M

Bromine anion + hydrogen fluoride = (Bromine anion • hydrogen fluoride)

By formula: Br- + HF = (Br- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr71.1 ± 8.4kJ/molEstLarson and McMahon, 1984, 3gas phase; Extrapolated from other bihalide data; B
Δr71.1kJ/molHPMSCaldwell, Masucci, et al., 1989gas phase; M

Iodide + hydrogen fluoride = (Iodide • hydrogen fluoride)

By formula: I- + HF = (I- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr62.8 ± 8.4kJ/molEstLarson and McMahon, 1984, 3gas phase; Extrapolated from other bihalide data; B
Δr63.kJ/molPHPMSCaldwell, Masucci, et al., 1989gas phase; M

Tetrafluoromethane + 2Water = Carbon dioxide + 4hydrogen fluoride

By formula: CF4 + 2H2O = CO2 + 4HF

Quantity Value Units Method Reference Comment
Δr-174. ± 4.2kJ/molCmGood, Scott, et al., 1956gas phase; HF has 10 moles H2O, see Scott, Good, et al., 1955; ALS
Δr-174. ± 4.2kJ/molCmScott, Good, et al., 1955gas phase; Heat of hydrolysis; ALS

Hydrogen + Propane, 2-fluoro- = Propane + hydrogen fluoride

By formula: H2 + C3H7F = C3H8 + HF

Quantity Value Units Method Reference Comment
Δr-84.5 ± 1.3kJ/molChydLacher, Kianpour, et al., 1956gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -88.3 ± 2.9 kJ/mol; %hf298_gas[kcal/mol]=-66.97±0.71; Kolesov and Kozina, 1986; ALS

Hydrogen + n-Propyl fluoride = Propane + hydrogen fluoride

By formula: H2 + C3H7F = C3H8 + HF

Quantity Value Units Method Reference Comment
Δr-92.0 ± 2.1kJ/molChydLacher, Kianpour, et al., 1956gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -95.7 ± 6.7 kJ/mol; %hf298_gas[kcal/mol]=-66.71±0.62; Kolesov and Kozina, 1986; ALS

2-Fluoro-N-(2-fluoro-2,2-dinitroethyl)-N,2,2-trinitroethylamine + 6Oxygen + Ethanedioic acid, diethyl ester = 10Carbon dioxide + 2hydrogen fluoride + 3Nitrogen + 6Water

By formula: C4H4F2N6O10 + 6O2 + C6H10O4 = 10CO2 + 2HF + 3N2 + 6H2O

Quantity Value Units Method Reference Comment
Δr-4976.2 ± 2.3kJ/molCcrBaroody and Carpenter, 1973solid phase; Corrected for CODATA value of ΔfH; HF.100H2O; ALS

C4F9O- + hydrogen fluoride = (C4F9O- • hydrogen fluoride)

By formula: C4F9O- + HF = (C4F9O- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr71.kJ/molICRLarson and McMahon, 1983gas phase; M

C3HF6O- + hydrogen fluoride = (C3HF6O- • hydrogen fluoride)

By formula: C3HF6O- + HF = (C3HF6O- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr100.kJ/molICRLarson and McMahon, 1983gas phase; M

C4H3F6O- + hydrogen fluoride = (C4H3F6O- • hydrogen fluoride)

By formula: C4H3F6O- + HF = (C4H3F6O- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr110.kJ/molICRLarson and McMahon, 1983gas phase; M

Carbonic difluoride + Water = Carbon dioxide + 2hydrogen fluoride

By formula: CF2O + H2O = CO2 + 2HF

Quantity Value Units Method Reference Comment
Δr-111.8 ± 1.0kJ/molCcrWartenberg, 1949gas phase; solvent: Gas phase;; Corrected for CODATA value of ΔfH; ALS

Ethane, 2-chloro-1,1,1,2-tetrafluoro- + hydrogen fluoride = Ethane, pentafluoro- + Hydrogen chloride

By formula: C2HClF4 + HF = C2HF5 + HCl

Quantity Value Units Method Reference Comment
Δr-10.5 ± 6.3kJ/molKinCoulson, 1993gas phase; solvent: On solid catalyst; ALS

Ethane, 2-chloro-1,1,1,2-tetrafluoro- + Hydrogen chloride = Ethane, 2,2-dichloro-1,1,1-trifluoro- + hydrogen fluoride

By formula: C2HClF4 + HCl = C2HCl2F3 + HF

Quantity Value Units Method Reference Comment
Δr-1.7 ± 5.9kJ/molKinCoulson, 1993gas phase; solvent: On solid catalyst; ALS

(H2F+ • hydrogen fluoride) + hydrogen fluoride = (H2F+ • 2hydrogen fluoride)

By formula: (H2F+ • HF) + HF = (H2F+ • 2HF)

Quantity Value Units Method Reference Comment
Δr62. ± 18.kJ/molPITiedemann, Anderson, et al., 1979gas phase; M

Ethene, tetrafluoro- + 2Hydrogen = 2carbon + 4hydrogen fluoride

By formula: C2F4 + 2H2 = 2C + 4HF

Quantity Value Units Method Reference Comment
Δr-618.4 ± 4.6kJ/molChydNeugebauer and Margrave, 1956gas phase; ALS

Hydrogen fluoride, positive ion + hydrogen fluoride = (Hydrogen fluoride, positive ion • hydrogen fluoride)

By formula: HF+ + HF = (HF+ • HF)

Quantity Value Units Method Reference Comment
Δr140.kJ/molPITiedemann, Anderson, et al., 1979gas phase; ΔrH>; M

Tetrafluoromethane + 4hydrogen fluoride = Methane + 4fluorine

By formula: CF4 + 4HF = CH4 + 4F2

Quantity Value Units Method Reference Comment
Δr-1922. ± 13.kJ/molCmJessup, McCoskey, et al., 1955gas phase; ALS

H2F+ + hydrogen fluoride = (H2F+ • hydrogen fluoride)

By formula: H2F+ + HF = (H2F+ • HF)

Quantity Value Units Method Reference Comment
Δr105. ± 10.kJ/molPITiedemann, Anderson, et al., 1979gas phase; M

Ethene, fluoro- + hydrogen fluoride = Ethane, 1,1-difluoro-

By formula: C2H3F + HF = C2H4F2

Quantity Value Units Method Reference Comment
Δr-50.kJ/molEqkMoore, 1971gas phase; ALS

Henry's Law data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
9.6/KA7400.TN/AFor strong acids, the solubility is often expressed as kH = ([H+] * [A-]) / p(HA). To obtain the physical solubility of HA, the value has to be divided by the acidity constant KA. missing citation corrects erroneous data from missing citation.

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LL - Sharon G. Lias and Joel F. Liebman

Quantity Value Units Method Reference Comment
IE (evaluated)16.03 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)484.kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity456.7kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
16.06PEBieri, Schmelzer, et al., 1980LLK
15.98 ± 0.04PITiedemann, Anderson, et al., 1979LLK
16.05EIFoner and Hudson, 1978LLK
15.98 ± 0.04PINg, Trevor, et al., 1977LLK
16. ± 1.EIFarber and Srivastava, 1977LLK
16.039TEGuyon, Spohr, et al., 1976LLK
16.05 ± 0.04AUGShaw and Thomas, 1975LLK
16.1PEDebies and Rabalais, 1975LLK
16.044 ± 0.003PEWalker, Dehmer, et al., 1973LLK
16.03 ± 0.01PEBerkowitz, 1971LLK
16.007 ± 0.010PIBerkowitz, Chupka, et al., 1971LLK
16.05 ± 0.01PEBrundle, 1970RDSH
15.92 ± 0.01PIDibeler, Walker, et al., 1969RDSH
16.05 ± 0.01PELempka, Passmore, et al., 1968RDSH
16.06 ± 0.01PEFrost, McDowell, et al., 1967RDSH
16.12 ± 0.04PEBanna and Shirley, 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
H+19.42 ± 0.01FPIBerkowitz, Ellison, et al., 1994LL
H+19.444FPIBerkowitz and Wahl, 1973LLK
H+16.061 ± 0.005F-PIBerkowitz, Chupka, et al., 1971LLK
H+19.45 ± 0.01FPIBerkowitz, Chupka, et al., 1971, 2LLK
H+>19.44 ± 0.02FPEBrundle, 1970RDSH

De-protonation reactions

Fluorine anion + Hydrogen cation = hydrogen fluoride

By formula: F- + H+ = HF

Quantity Value Units Method Reference Comment
Δr1555. ± 5.kJ/molAVGN/AAverage of 6 out of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Δr1530.0 ± 0.75kJ/molH-TSBlondel, Delsart, et al., 2001gas phase; Given: 3.4011895(25) eV, or 27432.446(19) cm-1, or 78.433266(577) kcal/mol; B
Δr1529.4kJ/molH-TSMartin and Hepburn, 2000gas phase; Given: 371.334±0.003 kcal/mol (corr to 298K with data from Wagman, Evans, et al., 1982).H(0K)=370.422±0.003; B
Δr1530.0 ± 0.75kJ/molH-TSBlondel, Cacciani, et al., 1989gas phase; Reported: 3.401190±0.000004 eV. acidity includes 0.9 kcal 0 to 298 K correction.; B
Δr1529. ± 8.4kJ/molIMREBierbaum, Schmidt, et al., 1981gas phase; B
Δr1503.7kJ/molN/ACheck, Faust, et al., 2001gas phase; FeCl3-; ; ΔS(EA)=5.0; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Constants of diatomic molecules, NIST Free Links, 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
M - 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. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Bromine anion + hydrogen fluoride = (Bromine anion • hydrogen fluoride)

By formula: Br- + HF = (Br- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr71.1 ± 8.4kJ/molEstLarson and McMahon, 1984, 3gas phase; Extrapolated from other bihalide data; B
Δr71.1kJ/molHPMSCaldwell, Masucci, et al., 1989gas phase; M

C3HF6O- + hydrogen fluoride = (C3HF6O- • hydrogen fluoride)

By formula: C3HF6O- + HF = (C3HF6O- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr100.kJ/molICRLarson and McMahon, 1983gas phase; M

C4F9O- + hydrogen fluoride = (C4F9O- • hydrogen fluoride)

By formula: C4F9O- + HF = (C4F9O- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr71.kJ/molICRLarson and McMahon, 1983gas phase; M

C4H3F6O- + hydrogen fluoride = (C4H3F6O- • hydrogen fluoride)

By formula: C4H3F6O- + HF = (C4H3F6O- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr110.kJ/molICRLarson and McMahon, 1983gas phase; M

Chlorine anion + hydrogen fluoride = (Chlorine anion • hydrogen fluoride)

By formula: Cl- + HF = (Cl- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr91.2 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
Quantity Value Units Method Reference Comment
Δr94.1J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)SO2, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
Δr63.2 ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M

Fluorine anion + hydrogen fluoride = (Fluorine anion • hydrogen fluoride)

By formula: F- + HF = (F- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr192. ± 6.7kJ/molCIDCWenthold and Squires, 1995gas phase; B
Δr162. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M
Δr>145. ± 19.kJ/molTherHeni and Illenberger, 1985gas phase; From CHF=CHF. Outdataed HC2. thermo used. Current value ( Berkowitz, Ellison, et al., 1994) implies Haff>57.; B
Quantity Value Units Method Reference Comment
Δr91.6J/mol*KN/ALarson and McMahon, 1983gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Δr134. ± 8.4kJ/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
134.289.ICRLarson and McMahon, 1983gas phase; switching reaction,Thermochemical ladder(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M

Hydrogen fluoride, positive ion + hydrogen fluoride = (Hydrogen fluoride, positive ion • hydrogen fluoride)

By formula: HF+ + HF = (HF+ • HF)

Quantity Value Units Method Reference Comment
Δr140.kJ/molPITiedemann, Anderson, et al., 1979gas phase; ΔrH>; M

H2F+ + hydrogen fluoride = (H2F+ • hydrogen fluoride)

By formula: H2F+ + HF = (H2F+ • HF)

Quantity Value Units Method Reference Comment
Δr105. ± 10.kJ/molPITiedemann, Anderson, et al., 1979gas phase; M

(H2F+ • hydrogen fluoride) + hydrogen fluoride = (H2F+ • 2hydrogen fluoride)

By formula: (H2F+ • HF) + HF = (H2F+ • 2HF)

Quantity Value Units Method Reference Comment
Δr62. ± 18.kJ/molPITiedemann, Anderson, et al., 1979gas phase; M

Iodide + hydrogen fluoride = (Iodide • hydrogen fluoride)

By formula: I- + HF = (I- • HF)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
Δr62.8 ± 8.4kJ/molEstLarson and McMahon, 1984, 3gas phase; Extrapolated from other bihalide data; B
Δr63.kJ/molPHPMSCaldwell, Masucci, et al., 1989gas phase; M

Constants of diatomic molecules

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, NIST Free Links, 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

Symbols used in the table of constants
SymbolMeaning
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)
Diatomic constants for H19F
StateTeωeωexeωeyeBeαeγeDeβereTrans.ν00
Rydberg 1Rydberg levels converging to the ground state of HF+ have been observed in the electronic energy loss spectrum.
D 1Σ+ 1           D ← X 
di Londardo and Douglas, 1973
C 1Π (105820) [2636]   [16.0]     [1.049] C ← X R 105090.8
di Lonardo and Douglas, 1972; di Londardo and Douglas, 1973
b 3Π 2           b ← X 
di Lonardo and Douglas, 1972
StateTeωeωexeωeyeBeαeγeDeβereTrans.ν00
B 1Σ+ 84776.65 1159.18 Z 18.005 3 0.184 4.0291 4 0.0177 5  1.932E-4 6  2.09086 B ↔ X 7 R 83304.96 Z
Johns and Barrow, 1959; missing citation
AContinuous absorption starting at 60600 cm-1. 8
Safari, 1954
X 1Σ+ 0 4138.32 9 Z 89.88 10  20.9557 9 11 12 0.798 13  21.51E-4 14  0.916808 15  
Mann, Thrush, et al., 1961; Herget, Deeds, et al., 1962; Fishburne and Rao, 1966; Webb and Rao, 1968
Rotation sp. 16 17
Rothschild, 1964; Revich and Stankevich, 1966; Mason and Nielsen, 1967
Mol. Beam el. Reson. 18
Weiss, 1963; Muenter and Klemperer, 1970; Muenter, 1972; de Leeuw and Dymanus, 1973
Mol. Beam magn. Reson. 19
Baker, Nelson, et al., 1961

Notes

1Two strong bands between 104000 and 116000 cm-1, not yet analysed.
2Absorption bands above 100000 cm-1, not yet analysed.
3The vibrational and rotational constants, were obtained from a fit to the seven lowest vibrational levels di Londardo and Douglas, 1973. See 7.
4RKR potential curves Fallon, Vanderslice, et al., 1960, di Londardo and Douglas, 1973.
5-0.000950(v+1/2)2 + 0.000060l(v+1/2)3; see 3.
6+0.182E-4(v+1/2) + 0.00551E-4(v+1/2)2; see 3.
7Very extensive band system (also called V-X) extending in absorption from 96000 to 117000, in emission from 36000 to 70000 cm-1. Strong perturbations above v'=27, but bands have been identified to v'=73. The B (or V) state was also observed in the electron energy loss spectrum Salama and Hasted, 1976.
8HF is quite transparent to 1650 Safari, 1954. Theoretical potential curves for three repulsive states (3Π, 1Π, 3Σ+) arising from ground state atomic products were given by Dunning, 1976.
9Introduction of the Dunham correction Webb and Rao, 1968 gives ωe = 4138.767 Webb and Rao, 1968 and Be = 20.9561.
10+0.90(v+1/2)3 - 0.0ll0(v+1/2)4 - 0.00067(v+1/2)5, v≤9 Webb and Rao, 1968. A different formula for higher vibrational levels (v≤19) was derived by Johns and Barrow, 1959. All levels up to the last (v=19) are tabulated in di Londardo and Douglas, 1973).
11For v=14,...19 the rotational levels break off at decreasing J on account of predissociation by rotation. A few broadened lines near these limits have been observed di Londardo and Douglas, 1973. From the limiting curve the dissociation energy 47333 ± 60 cm-1 has been determined di Londardo and Douglas, 1973.
12RKR potential curves Fallon, Vanderslice, et al., 1960, di Londardo and Douglas, 1973, Dunham potential coefficients Webb and Rao, 1968, Ogilvie and Koo, 1976. Ab initio calculations of molecular constants Bondybey, Pearson, et al., 1972, Krauss and Neumann, 1974, Meyer and Rosmus, 1975, Dunning, 1976.
13+0.0127(v+1/2)2 - 0.00044(v+1/2)3 , from Webb and Rao, 1968.
14-0.68E-4(v+1/2)+0.029E-4(v+1/2)2, He = 1.59E-7; from Webb and Rao, 1968; see also Mann, Thrush, et al., 1961.
15Rot.-vibr. Sp. 22 23 17
16Laser emission in the pure rotation spectrum Deutsch, 1967.
17Rotation and rotation-vibration spectra in rare-gas matrices Mason, von Holle, et al., 1971.
18μel(v=0,J=1) = 1.82618 D Muenter and Klemperer, 1970, Muenter, 1972; gJ = 0.7410, quadrupole moment Θm= 2.36E-26 esu cm2 de Leeuw and Dymanus, 1973; also nuclear spin - rotation and other hyperfine structure constants.
19Nuclear reorientation spectrum.
20From the limiting curve of dissociation for the ground state di Londardo and Douglas, 1973; see 11.
21From photoelectron spectra Walker, Dehmer, et al., 1973, Guyon, Spohr, et al., 1976, 2. Earlier photoionization studies yielded 16.007 eV Berkowitz, Chupka, et al., 1971, a value strongly affected by the presence of autoionizing Rydberg levels in the threshold region Guyon, Spohr, et al., 1976, 2. The second ionization potential (removal of a 3σ electron) from the photoelectron spectrum Berkowitz, 1971, Guyon, Spohr, et al., 1976, 2 is 19.118 eV in agreement with the value derived from the spectrum of HF+. The third and fourth ionization potentials (removal of a 2σ and 1σ electron, respectively) are 39.61 Banna and Shirley, 1975, Shaw and Thomas, 1975 and 694.25 eV Shaw and Thomas, 1975; these are vertical potentials from X-ray photoelectron spectra.
221-0, 2-0 bands studied in absorption under high resolution by Herget, Deeds, et al., 1962, Webb and Rao, 1968, 3-0, 4-0, 5-0 in the photographic infrared by Naude and Verleger, 1950, Fishburne and Rao, 1966. In emission, rotation-vibration bands have been studied by Mann, Thrush, et al., 1961 and Sileo and Cool, 1976, the latter extending the chemical laser emission, first observed in the 2-1 band by Kompa and Pimentel, 1967, to v=9 and Δv=6. Electric discharge induced laser emission in the 3-2, 2-1, 1-0 bands, see Deutsch, 1967, 2, Coldhar, Osgood, et al., 1971.
23Line strengths, collision-broadened widths, dipole moment function Meredith, 1972, Spellicy, Meredith, et al., 1972, Lie, 1974, Rimpel, 1974, Sileo and Cool, 1976, Yardley and Balint-Kurti, 1976. The radiative lifetime of v=1 [P(4) line] is 6.16 ms Hinchen, 1974. Sileo and Cool, 1976 give a vibrational dipole moment matrix for v ≤ 9 based on intensity measurements in chemical laser emission.

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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Guyon, Spohr, et al., 1976, 2
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Naude and Verleger, 1950
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Sileo and Cool, 1976
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Coldhar, Osgood, et al., 1971
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Meredith, 1972
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Spellicy, Meredith, et al., 1972
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Lie, 1974
Lie, G.C., Study of the theoretical dipole moment function and infrared transition matrix for the X1Σ+ state of the HF molecule, J. Chem. Phys., 1974, 60, 2991. [all data]

Rimpel, 1974
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Yardley and Balint-Kurti, 1976
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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, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Constants of diatomic molecules, NIST Free Links, References