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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Other data available:
- Gas phase thermochemistry data
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Gas phase ion energetics data

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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

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

Data collected through July, 1976

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 ⁴⁰Ca¹⁹F
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
F ²Π	37547.8	681.7 H	3.55								F ↔ X V	37595.1 H
F ²Π	↳Fowler, 1941; Prasad and Narayan, 1969
E ²Σ⁺	34134.6	646.3 H	3.24								E ↔ X V	34164.4 H
E ²Σ⁺	↳missing citation; Prasad and Narayan, 1969
D ²Σ⁺	30771.9	650.7 H	2.89								D ← X V	30803.9 H
D ²Σ⁺	↳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	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	ν₀₀
B ²Σ⁺	18844.5	566.1 1	2.80		[(0.336₁)] 2						B ↔ X 3 4 R	18834.2 (Z)
B ²Σ⁺	↳Johnson, 1929; missing citation
A ²Π_r	16562.3 5	593.4 H^Q	3.113	0.0051	0.343₆ 6 7	0.0028		(0.00000046)		1.952	A ↔ X 8 V_R	16565.6 Z
	↳Johnson, 1929; missing citation; Subbaram and Rao, 1969; Field, Harris, et al., 1975
	16489.8	[586.8] Z	3.427 H^Q	0.0619	0.343₆ 6 7	0.0028		(0.00000046)		1.952	A ↔ X 8 V_R	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

Recalculated from the heads of the 0-0 sequence using for the ground state the constants given in the table.

Using data from Harvey, 1931 and Field, Harris, et al., 1975.

Radiative lifetime τ(v=0) = 25.₁ ns Dagdigian, Cruse, et al., 1974.

Double heads on account of large spin-doubling in the upper state and high N values of the heads.

A₀ = +73.4.

Λ-type doubling,Δν_fe (²Π_1/2) = -0.045(J+1/2).

The possibility of predissociation above v=l6, as suggested by Hellwege, 1936, is now ruled out by the new value for D₀⁰.

Radiative lifetime τ(v=0) = 20.₂ ns Dagdigian, Cruse, et al., 1974.

ESR sp. 11

Thermochemical value (mass-spectrom.) Blue, Green, et al., 1963, Hildenbrand and Murad, 1966; 5.8₅ eV by flame photometry Ryabova and Gurvich, 1964.

In rare gas matrices at 4K Knight, Easley, et al., 1971.

References

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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 A²Π_r-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

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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