Boron sulfide

Formula: BS
Molecular weight: 42.876
IUPAC Standard InChI: InChI=1S/BS/c1-2
IUPAC Standard InChIKey: CPTTWDDSVZIXIO-UHFFFAOYSA-N
CAS Registry Number: 12228-39-6
Chemical structure:
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Constants of diatomic molecules

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

Data collected through June, 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 ¹¹B³²S
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					[0.6148] 1			[8.9E-7]		[1.829₈]	G → F V	19506.94 Z
	↳missing citation
											G → F V	19829.62 Z
	↳missing citation
F ²Π_i	2				[0.5782] 3			[8.1E-7]		[1.888₆]
F ²Π_i					[0.576]
D ²Δ_i	(48078) 4	(676) 5			[0.6032]			[2.5E-6]		[1.849₄]	D → A R	31830.74 Z
	↳missing citation
	(47724)				[0.6005]						D → A R	31810.39 Z
	↳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
C ²Π_r	39041.2	892.64 H	6.74		[0.7052] 6	7				[1.711₈]	C → X R	38897.28 Z
	↳missing citation
	38925.8				[0.6998] 6	7					C → X R	38781.93 Z
	↳missing citation
B ²Σ⁺	36223.₄	770 H	4.0		[0.6311] 8			[0.00000153]		1.806₀	B → A V	20022.84 Z
	↳missing citation; Koryazhkin and Mal'tsev, 1968; missing citation
	36223.₄	770 H	4.0		[0.6311] 8			[0.00000153]		1.806₀	B → A V	20354.99 Z
	↳missing citation; Koryazhkin and Mal'tsev, 1968; 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
A ²Π_i	15876										A → X R	16002.2 H
	↳missing citation; Singh, Tewari, et al., 1971
	16209.7 9	753.61 H	4.67		[0.6209] 10	0.0059 11		[0.00000169]		1.818₂	R	15996.8 H
	↳missing citation; Singh, Tewari, et al., 1971
					[0.6185]						R	15668.5 H
	↳missing citation; Singh, Tewari, et al., 1971
											R	15663.1 H
	↳missing citation; Singh, Tewari, et al., 1971
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	1180.17 H	6.31 12	-0.004	0.7948₉ 13	0.0060₅ 11		[1.40E-6]		1.6092 14
X ²Σ⁺	↳Ball and Thomson, 1975

Notes

Spin-splitting constant γ₀ = +0.0245.

A₀ = -321.53.

|Δν_fe|= 0.0197(J+1/2).

A₀ = -175.05.

Estimated from the observed isotope shift for the 0-0 band.

Δν_fe ~ +0.01(J+1/2).

v=1 of C ²Π_r interacts with v=5 of B ²Σ⁺ and with an unidentified state; see McDonald and Innes, 1969.

Spin splitting constant γ₀ = -0.0901.

A₀ = -330.91 (from B→A).

Δν_fe = +0.0176(J+1/2).

Perturbations between higher levels of A ²Π_i and of X ²Σ⁺; see McDonald and Innes, 1969.

missing note

Spin splitting constant γ= +0.013 Brom and Weltner, 1972.

ESR sp. 16 ab initio calc.

Thermochemical value (mass-spectrom.) Uy and Drowart, 1970. Different values suggested by Gingerich, 1970.

In inert matrices (Ne, Ar) at 4 K Brom and Weltner, 1972.

References

Go To: Top, Constants of diatomic molecules, Notes

Koryazhkin and Mal'tsev, 1968
Koryazhkin, V.A.; Mal'tsev, A.A., Nature of the blue-green system of bands in the spectrum of the BS molecule, Moscow Univ. Chem. Bull. Engl. Transl., 1968, 23, 63, In original 92. [all data]

Singh, Tewari, et al., 1971
Singh, J.; Tewari, D.P.; Mohan, H., Thermally excited emission spectrum of gaseous boron monosulphide, Indian J. Pure Appl. Phys., 1971, 9, 269. [all data]

Ball and Thomson, 1975
Ball, J.R.; Thomson, C., The electronic structure of ²Σ⁺ boron monosulphide. Comparison of GTO and STO basis sets in near Hartree-Fock calculations of the energy, dipole moment, and isotropic hyperfine coupling constants, Chem. Phys. Lett., 1975, 36, 6. [all data]

McDonald and Innes, 1969
McDonald, J.K.; Innes, K.K., 2Δi-A2Πi and two 2Σ+-2Πi band systems of the boron monosulfide molecule, J. Mol. Spectrosc., 1969, 29, 1-3, 251, https://doi.org/10.1016/0022-2852(69)90106-4 . [all data]

Brom and Weltner, 1972
Brom, J.M., Jr.; Weltner, W., Jr., ESR of the BS molecule in inert matrices at 4°K, J. Chem. Phys., 1972, 57, 3379. [all data]

Uy and Drowart, 1970
Uy, O.M.; Drowart, J., Mass spectrometric determination of the dissociation energies of the boron monochalcogenides, High Temp. Sci., 1970, 2, 293. [all data]

Gingerich, 1970
Gingerich, K.A., Mass-spectrometric determination of the bond energies of the molecules AuS, BS, and BS₂, Chem. Commun., 1970, 580. [all data]

Notes

Go To: Top, Constants of diatomic molecules, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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