Aluminum monofluoride

Formula: AlF
Molecular weight: 45.9799418
IUPAC Standard InChI: InChI=1S/Al.FH/h;1H/q+1;/p-1
IUPAC Standard InChIKey: APURLPHDHPNUFL-UHFFFAOYSA-M
CAS Registry Number: 13595-82-9
Chemical structure:
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Gas phase thermochemistry data

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Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-63.499	kcal/mol	Review	Chase, 1998	Data last reviewed in September, 1979
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	51.401	cal/mol*K	Review	Chase, 1998	Data last reviewed in September, 1979

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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Temperature (K)	298. to 6000.
A	8.487410
B	0.548945
C	-0.161092
D	0.019665
E	-0.092069
F	-66.36860
G	60.99661
H	-63.50010
Reference	Chase, 1998
Comment	Data last reviewed in September, 1979

Gas phase ion energetics data

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Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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
9.73 ± 0.01	PE	Dyke, Kirby, et al., 1984	LBLHLM
9.8	EVAL	Huber and Herzberg, 1979	LLK
9.86 ± 0.05	S	Barrow, Kopp, et al., 1974	LLK
9.	EI	Uy, Srivastava, et al., 1972	LLK
9.2	EI	Hildenbrand and Murad, 1966	RDSH
8.9 ± 0.6	EI	Hildenbrand and Theard, 1965	RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
Al⁺	9.2 ± 0.3	F^-?	EI	Ehlert and Margrave, 1964	RDSH

Constants of diatomic molecules

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

Data collected through March, 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 ²⁷Al¹⁹F
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
Unclassified V shaded bands in the region 70900 - 74600 cm^-1; in absorption.
↳missing citation
H ¹Σ⁺	67320	958 H	7.0		[0.59214]			[0.00000083]		[1.5980]	H → B V	13114.57 Z
	↳Barrow, Kopp, et al., 1963; Barrow, Kopp, et al., 1974, 2
											H → A V	23447.32 1 Z
	↳Barrow, Kopp, et al., 1963; Barrow, Kopp, et al., 1974, 2
											H ← X V	67397.03 Z
	↳Rowlinson and Barrow, 1953; 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
g ³Σ⁺	(66910)				[0.59544]			[0.000000951]		[1.5936]	g → b V	22177.12 Z
g ³Σ⁺	↳Kopp and Barrow, 1970; Barrow, Kopp, et al., 1974, 2
G ¹Σ⁺	66334.0	[931.46] Z	8.₀ H		0.60490	0.00767 2		[0.000001026]		1.5811	G → B V	12123.34 Z
	↳Barrow, Kopp, et al., 1974, 2
											G → A V	22456.09 1 Z
	↳missing citation; Barrow, Kopp, et al., 1974, 2
											G ← X V	66405.81 Z
	↳Rowlinson and Barrow, 1953; 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
f ³Π	65803	[938.90] Z	(5.9)		0.59355 3 4	0.00480		[0.000000929]		1.5961	f → c V	l0853.84 1 Z
	↳Barrow, Kopp, et al., 1974, 2
											f → b V	21072.71 Z
	↳Barrow, Kopp, et al., 1963; Kopp and Barrow, 1970; Barrow, Kopp, et al., 1974, 2
											f → a V	38576.1
	↳Dodsworth and Barrow, 1954; Dodsworth and Barrow, 1955
											f → a V	38623.6
											f → a V	38670.9
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 ¹Π	65795.6	955.33 Z	5.38		0.59281 5 4	0.00459		[0.000000878]		1.5971	F → B V	11589.46 1 Z
	↳missing citation; Barrow, Kopp, et al., 1974, 2
											F → A V	21922.22 1 Z
	↳missing citation; Barrow, Kopp, et al., 1974, 2
											F ← X V	65871.95 1 Z
	↳Rowlinson and Barrow, 1953; missing citation
e ³Σ⁺	(65010)				[0.59464]	0		[0.00000084]		[1.5946]	e → c V	10064.76 Z
	↳Kopp and Barrow, 1970; Barrow, Kopp, et al., 1974, 2
											e → b V	20283.63 Z
	↳Barrow, Kopp, et al., 1963; Kopp and Barrow, 1970; Barrow, Kopp, et al., 1974, 2
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
E ¹Π	63689.4	923.02 Z	5.28		0.58709 6	0.00464		[0.000000946]		1.6049	E → A V	19799.95 1 Z
	↳Barrow, Kopp, et al., 1963; Barrow, Kopp, et al., 1974, 2
											E ← X V	63749.68 1 Z
	↳Rowlinson and Barrow, 1953; Barrow and Rowlinson, 1954
d ³Δ	(63203) 7	[930.₂] (Z)									d → a V	36017.6 (Z)
d ³Δ	↳Dodsworth and Barrow, 1954; Dodsworth and Barrow, 1955
D ¹Δ	61229.5 7	901.05 Z	6.11		0.58297	0.00502		[0.000000987]		1.6105	D → A V	17328.85 1 Z
D ¹Δ	↳Rowlinson and Barrow, 1953, 2; missing citation; Barrow, Kopp, et al., 1974, 2
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 ¹Σ⁺	57688.0	938.22	5.09	-0.017	0.58992	0.00458	-0.000011	0.000000923		1.6010	C → A V	13806.16 1 Z
	↳Naude and Hugo, 1953; missing citation; Rowlinson and Barrow, 1953, 2; Barrow, Kopp, et al., 1974, 2
											C ↔ X V	57755.89 Z
	↳Rowlinson and Barrow, 1953; Barrow and Rowlinson, 1954; Naude and Hugo, 1955; Naude and Hugo, 1957
c ³Σ⁺	54957.7	933.66 Z	4.81		0.58861 8	0.00457		0.00000098		1.6028	c → b V	10218.89 Z
	↳Kopp and Barrow, 1970; Barrow, Kopp, et al., 1974, 2
											c → a V	27722.2
	↳missing citation; Dodsworth and Barrow, 1955; Barrow, Kopp, et al., 1974, 2
											c → a V	27769.8
											c → a V	27817.1
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 ¹Σ⁺	54251.0	866.6₀ Z	7.4₅	-0.04₅	0.57968	0.00560		[0.000001049]		1.6151	B ↔ X V	54282.46 Z
B ¹Σ⁺	↳Rowlinson and Barrow, 1953; missing citation; Naude and Hugo, 1955; Naude and Hugo, 1957; Barrow, Kopp, et al., 1974, 2
b ³Σ⁺	44813.2 7 9	786.37 Z	7.64	-0.009	0.56280 8 10	0.00651	-0.00002	0.00000115		1.6391	b → a V_R	17503.4
	↳Rowlinson and Barrow, 1953, 2; Kopp and Barrow, 1970; Barrow, Kopp, et al., 1974, 2
											b → a V_R	17550.9
											b → a V_R	17598.2
A ¹Π	43949.2 7	803.9₄ Z	5.99 11	-0.050	0.55640	0.00534	-0.000043	0.000001056 12		1.6485	A ↔ X V_R	43949.73 1 Z
A ¹Π	↳missing citation; Naude and Hugo, 1953; Naude and Hugo, 1953, 2; missing citation; Rowlinson and Barrow, 1953; Barrow, Johns, et al., 1956; Liszt and Smith, 1972
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 ³Π	27241 7 13	827.8 Z	3.9		0.5570₃	0.00453		[0.00000982]		1.6476	a → X	27254
a ³Π	↳Rosenwaks, Steele, et al., 1976
X ¹Σ⁺	0 7	802.26 Z	4.77		0.5524798	0.0049841 14		1.0464E-06	-1.5E-09	1.654369 15
X ¹Σ⁺	↳Lide, 1963; Hoeft, Lovas, et al., 1970; Wyse and Gordy, 1970

Notes

Band origins as defined in Barrow, Kopp, et al., 1974, 2; add B"Λ"² - B'Λ'² to obtain zero lines.

Constants from Barrow, Kopp, et al., 1974, 2. Small discrepancy with the B₁ value in the same paper.

Λ-type doubling. Δν_fe(v=0)= +0.00338*N(N+1).

Interactions between levels of F ¹Π and f ³Π .

Λ-type doubling. Δν_fe(v=0)= +0.00559J(J+1) - ... decreasing with increasing v.

Λ-type doubling Δν_fe = +0.00025J(J+1).

Compare with ab initio calculations by So and Richards, 1974.

Magnetic hyperfine structure; very small spin splitting.

Relative energies of singlet and triplet states derived from the analysis of spin-forbidden perturbations, see 10.

Interactions between levels of A ¹Π and b ³Σ⁺ Barrow, Kopp, et al., 1974, 2.

This state may have a potential maximum of ~ 0.35 eV; see e.g. Barrow, 1960.

H_e ~ -2.0E-12.

A = +47 cm^-1.

α_v= +1.71₈E-5(v+1/2)² + 4.₇E-8(v+1/2)³ Wyse and Gordy, 1970. From Wyse and Gordy, 1970 slightly different constants in Hoeft, Lovas, et al., 1970.

Microwave sp. 20

Thermochemical value, see Appendix of ref. Hildenbrand and Murad, 1966, also Murad, Hildenbrand, et al., 1966.

Interpretation of Rydberg states Barrow, Kopp, et al., 1974, 2. Electron impact appearance potentials vary from 9.5 to 10.1 eV Porter, 1960, Ehlert, Blue, et al., 1964, Murad, Hildenbrand, et al., 1966.

H_e ~-1.1E-12.

Λ-type doubling. Δν_fe = +0.00010J(J+1).

μ_el =1.53 D Lide, 1963. For eqQ(Al) see Hoeft, Lovas, et al., 1970, Wyse and Gordy, 1970, Honerjager and Tischer, 1974. Additional constants derived from Zeeman effect measurements (g_J, molecular quadrupole moment, etc.) in Honerjager and Tischer, 1974.

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, NIST Free Links, 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]

Dyke, Kirby, et al., 1984
Dyke, J.M.; Kirby, C.; Morris, A.; Gravenor, B.W.J.; Klein, R.; Rosmus, P., A study of aluminium monofluoride and aluminium trifluoride by high-temperature photoelectron spectroscopy, Chem. Phys., 1984, 88, 289. [all data]

Huber and Herzberg, 1979
Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979, ,1. [all data]

Barrow, Kopp, et al., 1974
Barrow, R.F.; Kopp, I.; Malmberg, C., The electronic spectrum of gaseous AlF, Phys. Scr., 1974, 10, 86. [all data]

Uy, Srivastava, et al., 1972
Uy, O.M.; Srivastava, R.D.; Farber, M., Mass spectrometric determination of the heats of formation of the gaseous molecules AlOF₂ and AlF₂, High Temp. Sci., 1972, 4, 227. [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]

Hildenbrand and Theard, 1965
Hildenbrand, D.L.; Theard, L.P., Effusion studies, mass spectra, and thermodynamics of beryllium fluoride vapor, J. Chem. Phys., 1965, 42, 3230. [all data]

Ehlert and Margrave, 1964
Ehlert, T.C.; Margrave, J.L., The heat of atomization of aluminum difluoride, J. Am. Chem. Soc., 1964, 86, 3901. [all data]

Barrow, Kopp, et al., 1963
Barrow, R.F.; Kopp, I.; Scullman, R., Singlet electronic states of aluminium monofluoride, Proc. Phys. Soc. London, 1963, 82, 635. [all data]

Barrow, Kopp, et al., 1974, 2
Barrow; Kopp; Malmberg, University of Stockholm, Institute of Physics, Rpt. Reports 74-15, 1974, 0. [all data]

Rowlinson and Barrow, 1953
Rowlinson, H.C.; Barrow, R.F., The absorption spectrum of aluminum monofluoride in the Schumann region, Proc. Phys. Soc. London Sect. A, 1953, 66, 771. [all data]

Kopp and Barrow, 1970
Kopp, I.; Barrow, R.F., Electronic States of Gaseous AlF, J. Phys. B:, 1970, 3, 118-120. [all data]

Dodsworth and Barrow, 1954
Dodsworth, P.G.; Barrow, R.F., Triplet electronic states of aluminium monofluoride, Proc. Phys. Soc. London Sect. A, 1954, 67, 94. [all data]

Dodsworth and Barrow, 1955
Dodsworth, P.G.; Barrow, R.F., The triplet band systems of aluminium monofluoride, Proc. Phys. Soc. London Sect. A, 1955, 68, 824. [all data]

Barrow and Rowlinson, 1954
Barrow, R.F.; Rowlinson, H.C., The absorption spectrum of gaseous aluminium monofluoride in the Schumann region, Proc. R. Soc. London A, 1954, 224, 134. [all data]

Rowlinson and Barrow, 1953, 2
Rowlinson, H.C.; Barrow, R.F., The band-spectrum of aluminum monofluoride, Proc. Phys. Soc. London Sect. A, 1953, 66, 437. [all data]

Naude and Hugo, 1953
Naude, S.M.; Hugo, T.J., The emission spectrum of aluminum monofluoride, Phys. Rev., 1953, 90, 318. [all data]

Naude and Hugo, 1955
Naude, S.M.; Hugo, T.J., The emission spectrum of AlF in the region 1700-2000 Å, Can. J. Phys., 1955, 33, 573. [all data]

Naude and Hugo, 1957
Naude, S.M.; Hugo, T.J., The emission spectrum of AlF in the vacuum ultraviolet, Can. J. Phys., 1957, 35, 64. [all data]

Naude and Hugo, 1953, 2
Naude, S.M.; Hugo, T.J., The emission spectrum of aluminum monofluoride I, Can. J. Phys., 1953, 31, 1106. [all data]

Barrow, Johns, et al., 1956
Barrow, R.F.; Johns, J.W.C.; Smith, F.J., Spectroscopic and thermodynamic properties of gaseous aluminium monofluoride, Trans. Faraday Soc., 1956, 52, 913. [all data]

Liszt and Smith, 1972
Liszt, H.S.; Smith, W.H., RKR Franck-Condon factors for blue and ultraviolet transitions of some molecules of astrophysical interest and some comments on the interstellar abundance of CH, CH⁺, and SiH, J. Quant. Spectrosc. Radiat. Transfer, 1972, 12, 947. [all data]

Rosenwaks, Steele, et al., 1976
Rosenwaks, S.; Steele, R.E.; Broida, H.P., Observation of a³Π-X¹Σ intercombination emission in AlF, Chem. Phys. Lett., 1976, 38, 121. [all data]

Lide, 1963
Lide, D.R., Jr., Communications. Microwave Spectrum of Aluminum Monofluoride, J. Chem. Phys., 1963, 38, 8, 2027. [all data]

Hoeft, Lovas, et al., 1970
Hoeft, J.; Lovas, F.J.; Tiemann, E.; Torring, T., Microwave absorption spectra of AlF, GaF, InF, and TlF, Z. Naturforsch. A, 1970, 25, 1029. [all data]

Wyse and Gordy, 1970
Wyse, F.C.; Gordy, W., Millimeter and submillimeter wave spectrum and molecular constants of aluminium monofluoride, J. Chem. Phys., 1970, 52, 3887. [all data]

So and Richards, 1974
So, S.P.; Richards, W.G., A theoretical study of the excited electronic states of AlF, J. Phys. B:, 1974, 7, 1973. [all data]

Barrow, 1960
Barrow, R.F., Dissociation energies of the gaseous monohalides of boron, aluminium, gallium, indium, and thallium, Trans. Faraday Soc., 1960, 56, 952. [all data]

Murad, Hildenbrand, et al., 1966
Murad, E.; Hildenbrand, D.L.; Main, R.P., Dissociation energies of group IIIA monofluorides-the possibility of potential maxima in their excited H states,, J. Chem. Phys., 1966, 45, 263. [all data]

Porter, 1960
Porter, R.F., Mass Spectra of Vapors in the Al-AlF₃ and Al-LiF-AlF₃ Systems, J. Chem. Phys., 1960, 33, 951-952. [all data]

Ehlert, Blue, et al., 1964
Ehlert, T.C.; Blue, G.D.; Green, J.W.; Margrave, J.L., Mass spectrometric studies at high temperatures. IV. Dissociation energies of the alkaline earth monofluorides, J. Chem. Phys., 1964, 41, 2250. [all data]

Honerjager and Tischer, 1974
Honerjager, R.; Tischer, R., Zeeman-Effekt im Mikrowellenrotationsspektrum der AlF-Molekel, Z. Naturforsch. A, 1974, 29, 342. [all data]

Notes

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Symbols used in this document:

AE Appearance energy

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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AE	Appearance energy
S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions