Calcium monobromide

Formula: BrCa
Molecular weight: 119.982
CAS Registry Number: 10024-43-8
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Gas phase thermochemistry data

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Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-49.40	kJ/mol	Review	Chase, 1998	Data last reviewed in December, 1974
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	252.89	J/mol*K	Review	Chase, 1998	Data last reviewed in December, 1974

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 (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 1600.	1600. to 6000.
A	37.17112	49.61847
B	1.046214	-8.776318
C	-0.407684	2.343313
D	0.108885	-0.146129
E	-0.095108	-7.162380
F	-60.84080	-75.94086
G	297.0477	302.3589
H	-49.39589	-49.39589
Reference	Chase, 1998	Chase, 1998
Comment	Data last reviewed in December, 1974	Data last reviewed in December, 1974

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

View reactions leading to BrCa⁺ (ion structure unspecified)

Ionization energy determinations

IE (eV)	Method	Reference	Comment
5.92 ± 0.07	EVAL	Belyaev, Gotkis, et al., 1990	LL
5.54 ± 0.25	CI	Meyer, Schulze, et al., 1984	LBLHLM
5.6	PE	Hildenbrand, 1977	LLK

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 ⁴⁰Ca⁷⁹Br
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
H	36798.7	343.4 H	1.0								H → A V	20840.2 H
	↳Reddy, Reddy, et al., 1970
											H → A V	20904.6 H
	↳Reddy, Reddy, et al., 1970
E ²Σ⁺	33942.2	318.6 1 H	1.2								E → X V	33958.8 H
E ²Σ⁺	↳Reddy and Rao, 1968
D ²Σ⁺	31190.8	326.6 2 H	1.02								D ↔ X V	31211.4 H
D ²Σ⁺	↳Harrington, 1942; Reddy and Rao, 1968
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	25537.5	265.2 H	0.97								C ↔ X 3 4 R	25527.4 H
	↳Harrington, 1942; Joshi and Gopal, 1975
	25314.0	265.2 H	0.97								C ↔ X 3 4 R	25303.9 H
	↳Harrington, 1942; Joshi and Gopal, 1975
B ²Σ⁺	16380.0	284.6 H	0.92								B ← X 5 6 V	16379.6 H
B ²Σ⁺	↳Harrington, 1942
A ²Π	15985.8	288.1 H	0.92								A ↔ X 7 8 V	15987.2 H
	↳Hedfeld, 1931; Harrington, 1942
	15922.5	288.1 H	0.92								A ↔ X 7 8 V	15923.9 R
	↳Hedfeld, 1931; 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
X ²Σ⁺	0	285.3 H	0.86

Notes

Normal isotopic mixture.

Slightly different constants in Shah, 1970.

Radiative lifetime τ(v=0,1) = 32.₅ ns Dagdigian, Cruse, et al., 1974.

Four heads.

Radiative lifetime τ(v=0)= 42.₉ ns Dagdigian, Cruse, et al., 1974.

Double heads on account of large spin doubling in the upper state. Constants refer to the short-wavelength head.

Radiative lifetime τ(v=1) = 34.₀ ns Dagdigian, Cruse, et al., 1974.

Four heads. For a reproduction of the spectrum see Fig. 1e of Hayes and Nevin, 1955 who wrongly attributed the spectrum to MnBr.

Flame photometric value Gurvich, Ryabova, et al., 1973, Khitrov, Ryabova, et al., 1973.

References

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Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [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]

Meyer, Schulze, et al., 1984
Meyer, H.-J.; Schulze, T.; Ross, U., Molecular beam study of the chemi-ionization in the reactive scattering of Ca and Sr with Cl₂ and Br₂ at collision energies C(c.m.)<4.5 eV, Chem. Phys., 1984, 90, 185. [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]

Reddy, Reddy, et al., 1970
Reddy, B.R.K.; Reddy, Y.P.; Rao, P.T., The visible emission spectrum of the CaBr molecule, Curr. Sci., 1970, 39, 485. [all data]

Reddy and Rao, 1968
Reddy, Y.P.; Rao, P.T., Ultraviolet emission spectrum of CaBr molecule, Indian J. Pure Appl. Phys., 1968, 6, 181. [all data]

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

Joshi and Gopal, 1975
Joshi, M.M.; Gopal, R., The C(²Π) → X(²Σ⁺) transition in thermal emission spectra of the diatomic alkaline earth bromides, Pramana, 1975, 4, 276. [all data]

Hedfeld, 1931
Hedfeld, K., Die bandenspektren der erdalkalihalogene, Z. Phys., 1931, 68, 610. [all data]

Shah, 1970
Shah, S.G., Ultraviolet emission spectrum of CaBr molecule, Indian J. Pure Appl. Phys., 1970, 8, 118. [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]

Hayes and Nevin, 1955
Hayes, W.; Nevin, T.E., New band systems of MnF and MnBr in the red, Proc. Phys. Soc. London Sect. A, 1955, 68, 665. [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]

Khitrov, Ryabova, et al., 1973
Khitrov, A.N.; Ryabova, V.G.; Gurvich, L.V., Spectrophotometric determination of the dissociation energies of molecules, High Temp. Engl. Transl., 1973, 11, 1005, In original 1126. [all data]

Notes

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Symbols used in this document:

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