Calcium monofluoride
- Formula: CaF
- Molecular weight: 59.076
- IUPAC Standard InChI: InChI=1S/Ca.FH/h;1H/q+1;/p-1
- IUPAC Standard InChIKey: PMJVACMPRFHIPZ-UHFFFAOYSA-M
- CAS Registry Number: 13827-26-4
- 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.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -65.000 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1968 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 54.888 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1968 |
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 | 8.254580 | 11.43660 |
| B | 1.513401 | -1.746110 |
| C | -1.062461 | 0.447172 |
| D | 0.272460 | -0.026680 |
| E | -0.051228 | -1.632331 |
| F | -67.69149 | -71.17010 |
| G | 64.18131 | 66.06809 |
| H | -65.00010 | -65.00010 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in December, 1968 | Data last reviewed in December, 1968 |
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:
LL - Sharon G. Lias and Joel F. Liebman
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to CaF+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 5.828 ± 0.002 | S | Murphy, Berg, et al., 1990 | LL |
| 5.51 ± 0.07 | EVAL | Belyaev, Gotkis, et al., 1990 | LL |
| 6.0 ± 0.5 | EI | Hildenbrand and Murad, 1965 | RDSH |
| 6.2 ± 0.4 | EI | Ehlert, 1963 | RDSH |
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 July, 1976
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| F 2Π | 37547.8 | 681.7 H | 3.55 | F ↔ X V | 37595.1 H | |||||||
| ↳Fowler, 1941; Prasad and Narayan, 1969 | ||||||||||||
| E 2Σ+ | 34134.6 | 646.3 H | 3.24 | E ↔ X V | 34164.4 H | |||||||
| ↳missing citation; Prasad and Narayan, 1969 | ||||||||||||
| D 2Σ+ | 30771.9 | 650.7 H | 2.89 | D ← X V | 30803.9 H | |||||||
| ↳missing citation | ||||||||||||
| C 2Π | 30284.4 | 481.7 H | 2.02 | C ↔ X R | 30232.1 H | |||||||
| ↳Johnson, 1929; missing citation | ||||||||||||
| 30255.1 | 481.7 H | 2.02 | C ↔ X R | 30202.8 H | ||||||||
| ↳Johnson, 1929; missing citation | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| B 2Σ+ | 18844.5 | 566.1 1 | 2.80 | [(0.3361)] 2 | B ↔ X 3 4 R | 18834.2 (Z) | ||||||
| ↳Johnson, 1929; missing citation | ||||||||||||
| A 2Πr | 16562.3 5 | 593.4 HQ | 3.113 | 0.0051 | 0.3436 6 7 | 0.0028 | (0.00000046) | 1.952 | A ↔ X 8 VR | 16565.6 Z | ||
| ↳Johnson, 1929; missing citation; Subbaram and Rao, 1969; Field, Harris, et al., 1975 | ||||||||||||
| 16489.8 | [586.8] Z | 3.427 HQ | 0.0619 | 0.3436 6 7 | 0.0028 | (0.00000046) | 1.952 | A ↔ X 8 VR | 16493.1 Z | |||
| ↳Johnson, 1929; missing citation; Subbaram and Rao, 1969; Field, Harris, et al., 1975 | ||||||||||||
| X 2Σ+ | 0 | [581.1] Z | 2.74 H | 0.3385 | 0.0026 | 0.00000045 | 1.967 9 | |||||
Notes
| 1 | Recalculated from the heads of the 0-0 sequence using for the ground state the constants given in the table. |
| 2 | Using data from Harvey, 1931 and Field, Harris, et al., 1975. |
| 3 | Radiative lifetime τ(v=0) = 25.1 ns Dagdigian, Cruse, et al., 1974. |
| 4 | Double heads on account of large spin-doubling in the upper state and high N values of the heads. |
| 5 | A0 = +73.4. |
| 6 | Λ-type doubling,Δνfe (2Π1/2) = -0.045(J+1/2). |
| 7 | The possibility of predissociation above v=l6, as suggested by Hellwege, 1936, is now ruled out by the new value for D00. |
| 8 | Radiative lifetime τ(v=0) = 20.2 ns Dagdigian, Cruse, et al., 1974. |
| 9 | ESR sp. 11 |
| 10 | Thermochemical value (mass-spectrom.) Blue, Green, et al., 1963, Hildenbrand and Murad, 1966; 5.85 eV by flame photometry Ryabova and Gurvich, 1964. |
| 11 | In rare gas matrices at 4K Knight, Easley, et al., 1971. |
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]
Murphy, Berg, et al., 1990
Murphy, J.E.; Berg, J.M.; Merer, A.J.; Harris, N.A.; Field, R.W.,
Rydberg states and ionization potential of calcium monofluoride,
Phys. Rev. Lett., 1990, 65, 1861. [all data]
Belyaev, Gotkis, et al., 1990
Belyaev, V.N.; Gotkis, I.S.; Lebedeva, N.L.; Krasnov, K.S.,
Ionization potentials of MX molecules (M = Ca, Sr, Ba; X = F, Cl, Br, I, OH, O),
Russ. J. Phys. Chem., 1990, 64, 773. [all data]
Hildenbrand and Murad, 1965
Hildenbrand, D.L.; Murad, E.,
Dissociation energy of boron monofluoride from mass-spectrometric studies,
J. Chem. Phys., 1965, 43, 1400. [all data]
Ehlert, 1963
Ehlert, T.C.,
[Title unavailable], Ph.D. Thesis, University of Wisconsin, 1963. [all data]
Fowler, 1941
Fowler, C.A., Jr.,
New absorption spectra of the alkaline earth fluorides,
Phys. Rev., 1941, 59, 645. [all data]
Prasad and Narayan, 1969
Prasad, S.C.; Narayan, M.K.,
Emission spectra of E-X and F-X systems of CaF,
Indian J. Phys., 1969, 43, 205. [all data]
Johnson, 1929
Johnson, R.C.,
The band spectra of the alkaline earth halides. I. CaF, SrF,
Proc. R. Soc. London A, 1929, 122, 161. [all data]
Subbaram and Rao, 1969
Subbaram, K.V.; Rao, D.R.,
New bands in the A-X systems of CaF,
Indian J. Phys., 1969, 43, 312. [all data]
Field, Harris, et al., 1975
Field, R.W.; Harris, D.O.; Tanaka, T.,
Continuous wave dye laser excitation spectroscopy CaF A2Πr-X2Σ+1,
J. Mol. Spectrosc., 1975, 57, 107. [all data]
Harvey, 1931
Harvey, A.,
Interpretation of the spectra of CaF and SrF,
Proc. R. Soc. London A, 1931, 133, 336. [all data]
Dagdigian, Cruse, et al., 1974
Dagdigian, P.J.; Cruse, H.W.; Zare, R.N.,
Radiative lifetimes of the alkaline earth monohalides,
J. Chem. Phys., 1974, 60, 2330. [all data]
Hellwege, 1936
Hellwege, K.-H.,
Zur kenntnis der bandenspektren von CaF und CaCl,
Z. Phys., 1936, 100, 644. [all data]
Blue, Green, et al., 1963
Blue, G.D.; Green, J.W.; Bautista, R.G.; Margrave, J.L.,
The sublimation pressure of calcium(II) fluoride and the dissociation energy of calcium(I) fluoride,
J. Phys. Chem., 1963, 67, 877. [all data]
Hildenbrand and Murad, 1966
Hildenbrand, D.L.; Murad, E.,
Mass-spectrometric determination of the dissociation energy of beryllium monofluoride,
J. Chem. Phys., 1966, 44, 1524. [all data]
Ryabova and Gurvich, 1964
Ryabova, V.G.; Gurvich, L.V.,
Determination of dissociation energies of metal halides from equilibria in flames. 2. Dissociation energies of CaF, CaF2, SrF, and SrF2,
High Temp. Engl. Transl., 1964, 2, 749, In original 834. [all data]
Knight, Easley, et al., 1971
Knight, L.B., Jr.; Easley, W.C.; Weltner, W., Jr.,
Hyperfine interaction and chemical bonding in MgF, CaF, SrF, and BaF molecules,
J. Chem. Phys., 1971, 54, 322. [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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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