Barium monochloride

Formula: BaCl
Molecular weight: 172.780
IUPAC Standard InChI: InChI=1S/Ba.ClH/h;1H/q+1;/p-1
IUPAC Standard InChIKey: ZUYFLSARRQBQPE-UHFFFAOYSA-M
CAS Registry Number: 14832-99-6
Chemical structure:
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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
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

View reactions leading to BaCl⁺ (ion structure unspecified)

Ionization energy determinations

IE (eV)	Method	Reference	Comment
4.95 ± 0.04	EVAL	Belyaev, Gotkis, et al., 1990	LL
4.94 ± 0.03	EI	Gotkis, Val'kov, et al., 1987	LBLHLM
5.0	PE	Hildenbrand, 1977	LLK
5.01 ± 0.10	El	Hildenbrand, 1970	RDSH
5.0 ± 0.5	EI	Hildenbrand, 1970, 2	RDSH
5.5 ± 0.5	EI	Zmbov, 1969	RDSH

Constants of diatomic molecules

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

Data collected through February, 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 ¹³⁸Ba³⁵Cl
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 (²Σ)	32511.4	331.3	1.29								G ← X V	32537.3
G (²Σ)	↳Harrington, 1942
F (²Σ)	29493.6	331.8 H	1.3								F ← X V	29519.7 H
F (²Σ)	↳Harrington, 1942
E ²Σ⁺	27064.8	311.5 H	0.93								E ↔ X V	27080.9 H
E ²Σ⁺	↳missing citation; Harrington, 1942
D ²Σ⁺	25471.6	304.6 H	1.04								D ↔ X V	25484.2 H
D ²Σ⁺	↳missing citation; Harrington, 1942
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 ²Π	19450.1	285.0 HQ	0.79								C ↔ X 1 RV	19453 HQ
	↳missing citation; Harrington, 1942
	19062.9	280.2 HQ	0.79								C ↔ X 1 RV	19063.4 HQ
	↳missing citation; Harrington, 1942
B (²Σ⁺)	11880	255.25 H	0.83								B ↔ X R	11868 H
B (²Σ⁺)	↳Barrow and Crawford, 1946; Bradford, Jones, et al., 1975
A (²Π)	10995.3	256.35 H	0.73								A ↔ X R	10983.9 H
	↳Barrow and Crawford, 1946; Bradford, Jones, et al., 1975
	10363	256.35 H	0.73								A ↔ X R	10351.1 H
	↳Rosen, 1970; Bradford, Jones, et al., 1975
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
X ²Σ⁺	0	279.3 H	0.89

Notes

Radiative lifetimes Dagdigian, Cruse, et al., 1974 for the upper and the lower component of C ²Π(v=0) are 16.₆ and 17.₅ ns, respectively. Capelle, Bradford, et al., 1973 give τ = 22 ns.

Thermochemical value (mass-spectrom.) Zmbov, 1969, Hildenbrand, 1970, 2. In agreement with a theoretical lower limit Krasnov and Karaseva, 1965 of 4.35 eV. Flame photometry gives D₀₀= 4.6₃ eV Gurvich, Ryabova, et al., 1973, Ryabova, Khitrov, et al., 1972. A higher value, D₀⁰ ≥ 4.7₇ eV Jonah and Zare, 1971, was estimated from the short-wavelength limit of the BaCl chemiluminescence spectrum.

References

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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]

Gotkis, Val'kov, et al., 1987
Gotkis, I.S.; Val'kov, P.G.; Krasnov, K.S., Mass-spectrometric investigation of the Ba, BaCl, and BaCl₂ ionization processes, Russ. J. Phys. Chem., 1987, 4, 1331. [all data]

Hildenbrand, 1977
Hildenbrand, D.L., Dissociation energies of CaBr, SrBr, BaBr, and BaCl from mass spectrometric studies of gaseous equilibria, J. Chem. Phys., 1977, 66, 3526. [all data]

Hildenbrand, 1970
Hildenbrand, D.L., Electron impact studies of the IIA metal chlorides, Intern. J. Mass Spectrom. Ion Phys., 1970, 4, 75. [all data]

Hildenbrand, 1970, 2
Hildenbrand, D.L., Dissociation energies and chemical bonding in the alkaline-earth chlorides from mass spectrometric studies, J. Chem. Phys., 1970, 52, 5751. [all data]

Zmbov, 1969
Zmbov, K.F., Mass spectrometric determination of the dissociation energies of calcium and barium chlorides, Chem. Phys. Lett., 1969, 4, 191. [all data]

Harrington, 1942
Harrington, Dissertation, University of California, California, 1942, 0. [all data]

Barrow and Crawford, 1946
Barrow, R.F.; Crawford, D.V., A new electronic band-system of BaCl, Nature (London), 1946, 157, 339. [all data]

Bradford, Jones, et al., 1975
Bradford, R.S., Jr.; Jones, C.R.; Southall, L.A.; Broida, H.P., Production efficiencies of electronically excited states of barium monohalides, J. Chem. Phys., 1975, 62, 2060. [all data]

Rosen, 1970
Rosen, B., International tables of selected constants. 17. Spectroscopic data relative to diatomic molecules, Pub. Pergamon Press, Oxford, 1970, 0. [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]

Capelle, Bradford, et al., 1973
Capelle, G.A.; Bradford, R.S.; Broida, H.P., Chemiluminescence and laser photoluminescence of some diatomic metal halides, Chem. Phys. Lett., 1973, 21, 418. [all data]

Krasnov and Karaseva, 1965
Krasnov, K.S.; Karaseva, N.V., Reevaluation of the spectroscopic dissociation energies of subhalides of the IIa group, Opt. Spectrosc. Engl. Transl., 1965, 19, 14, In original 30. [all data]

Gurvich, Ryabova, et al., 1973
Gurvich, L.V.; Ryabova, V.G.; Khitrov, A.N., Determination of dissociation energies of alkaline-earth chlorides, bromides and hydroxides by flame photometry, Faraday Symp. Chem. Soc., 1973, 8, 83. [all data]

Ryabova, Khitrov, et al., 1972
Ryabova, V.G.; Khitrov, A.N.; Gurvich, L.V., Spectrophotometric determination of the dissociation energies of molecules. III. CaCl, CaCl₂, CaOH, CaOHCl, BaCl, BaCl₂, BaOH, BaOHCl, High Temp. Engl. Transl., 1972, 10, 669, In original 744. [all data]

Jonah and Zare, 1971
Jonah, C.D.; Zare, R.N., Formation of group IIA dihalides by two-body radiative association, Chem. Phys. Lett., 1971, 9, 65. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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