Mercapto-d

Formula: DS
Molecular weight: 34.079
IUPAC Standard InChI: InChI=1S/HS/h1H/i1D
IUPAC Standard InChIKey: PXQLVRUNWNTZOS-MICDWDOJSA-N
CAS Registry Number: 13780-23-9
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Isotopologues:
- Mercapto radical
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Constants of diatomic molecules

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

Data collected through July, 1977

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 ³²SD
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 ²Δ											H ← X	80858 1
H ²Δ	↳Morrow, 1966
G ²Δ					[4.96]					[1.33₉]	G ← X	79319.8 1
G ²Δ	↳Morrow, 1966
F ²Δ					[4.74]					[1.37₀]	F ← X	76717.4 1
F ²Δ	↳Morrow, 1966
E ²Σ					[4.739]			[1.3₅E-4]		[1.370₂]	E ← X	71327.7 1
E ²Σ	↳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
D ²Δ					[4.745]			[0.70E-4]		[1.369₃]	D ← X	71205.39 1
D ²Δ	↳missing citation
C ²Δ					[4.693]					[1.376₉]	C ← X	63872.4₀ 1
C ²Δ	↳Morrow, 1966
B ²Σ	59581 2	[1859.16] Z	(29.3) 3		4.532	0.105		[1.35E-4]		1.401₁	B ← X R	59566.39 Z
B ²Σ	↳missing citation
A ²Σ⁺	31039	1417.0 Z	48.8₅		4.392 4	0.172	-0.005	1.7₆E-4	1.₀E-5	1.423₃	A ↔ X 5 R	30769.4₉ Z
A ²Σ⁺	↳Ramsay, 1952; missing citation; 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
X ²Π_i	0 6	[1885.₅] Z	(30.₉) 7		[4.900₃] 8	0.10₀		[1.3₅E-4]		1.3406 9
	↳Acquista and Schoen, 1970
	Hf Λ-doubling sp. 10
	↳Meerts and Dymanus, 1975
	ESR sp.
	↳McDonald, 1963

Notes

The v₀₀ values refer to the zero-point of the Hill-Van Vleck expression for the lower state and are exclusive of the J independent terms -BΛ² in the upper states, contrary to definitions normally adopted in these tables. Only the X ²Π_3/2 subbands have been observed.

Large electronic isotope shift.

From isotope shifts.

Spin splitting constant γ₀ = +0.163. The lines of the 2-0 absorption band are diffuse.

Observed in absorption (flash photolysis of H₂S and D₂S) by Ramsay, 1952, Johns and Ramsay, 1961, in matrix absorption by Acquista and Schoen, 1970, and in emission by Leach, 1950, Pathak and Palmer, 1969. Franck-Condon factors Nicholls, Fraser, et al., 1960.

A₀ = -376.7₅ Ramsay, 1952. Taking into account higher order corrections Veseth, 1971 derives A₀ = -378.32 Veseth, 1971 (and B₀ = 4.899, D₀ = 1.3E-4).

Estimates by Ramsay, 1952 and Pathak and Palmer, 1969.

Λ-doubling and hfs parameters Meerts and Dymanus, 1975.

Vibration sp. 18

μ_el(v=0) = 0.7571 D Meerts and Dymanus, 1975.

From an extrapolation of the vibrational levels of A ²Σ⁺ to the limit ¹D + ²S Johns and Ramsay, 1961; consistent with the observed predissociation in A ²Σ⁺. Photoionization mass-spectrometry of H₂S Dibeler and Liston, 1968 gives D₀⁰C(S¹H) = 3.67 eV (recalculated using updated auxilliary data). See also Meyer and Rosmus, 1975.

Both D₀⁰ and I.P. refer to the lowest existing molecular level, in agreement with definitions but contrary to the values given by Johns and Ramsay, 1961 and Morrow, 1966, respectively, which refer to the zero-point of the Hill-Van Vleck expression for the ground state.

Extrapolation of a short Rydberg series Morrow, 1966.

Spin-splitting constant γ₀ = +0.313.

The rotational lines of bands having v'≥1 are increasingly diffuse.

A₀ = -376.9₆ Ramsay, 1952. On the basis of certain higher order corrections Veseth, 1971 gives A₀ = -378.5₃ Veseth, 1971 (and B₀ = 9.465, D₀ = 4.7E-4).

From the constants for SD Pathak and Palmer, 1969.

In argon matrices at 20.4 K.

Molecular beam electric resonance study. The strongest Λ-doubling transitions in ²Π_3/2, J=3/2 occur at 111.4862 (F=1-1) and 111.5452 MHz (F=2-2), in J=5/2 at 442.4781(F=2-2) and 442.6277 MHz (F=3-3); these observations supersede earlier predictions Radford and Linzer, 1963, Brown and Thistlethwaite, 1972, Tanimoto and Uehara, 1973 from EPR measurements.

μ_el(v=0) = 0.7580 D Meerts and Dymanus, 1974, Meerts and Dymanus, 1975. Stark effect in EPR spectrum Carrington, Levy, et al., 1967, Byfleet, Carrington, et al., 1971 yields the less accurate value 0.62 D. Predicted dipole moment function Meyer and Rosmus, 1975. Theoretical charge distributions Cade, Bader, et al., 1969.

For the EPR spectrum of ³³SH and ³³S hf interaction see Miller, 1971.

References

Go To: Top, Constants of diatomic molecules, Notes

Morrow, 1966
Morrow, B.A., The absorption spectrum of SH and SD in the vacuum ultraviolet, Can. J. Phys., 1966, 44, 2447. [all data]

Ramsay, 1952
Ramsay, D.A., Absorption spectra of SH and SD produced by flash photolysis of H₂S and D₂S, J. Chem. Phys., 1952, 20, 1920. [all data]

Acquista and Schoen, 1970
Acquista, N.; Schoen, L.J., Matrix isolation spectrum of the SH radical, J. Chem. Phys., 1970, 53, 1290. [all data]

Meerts and Dymanus, 1975
Meerts, W.L.; Dymanus, A., A molecular beam electric resonance study of the hyperfine Λ doubling spectrum of OH, OD, SH, and SD, Can. J. Phys., 1975, 53, 2123. [all data]

McDonald, 1963
McDonald, C.C., EPR spectra of SH, SD, and SO radicals in the gaseous state, J. Chem. Phys., 1963, 39, 2587. [all data]

Johns and Ramsay, 1961
Johns, J.W.C.; Ramsay, D.A., The absorption spectrum and dissociation energy of SH, Can. J. Phys., 1961, 39, 210. [all data]

Leach, 1950
Leach, M.S., Sur les spectres d'emission de l'hydrogene sulfure excites par chocs electroniques. Spectre d'emission du radical SH, Compt. Rend., 1950, 230, 2181. [all data]

Pathak and Palmer, 1969
Pathak, C.M.; Palmer, H.B., Chemical excitation of the A²Σ⁺-X²Π system of SH and SD, J. Mol. Spectrosc., 1969, 32, 157. [all data]

Nicholls, Fraser, et al., 1960
Nicholls, R.W.; Fraser, P.A.; Jarmain, W.R.; McEachran, R.P., Vibrational transition probabilities of diatomic molecules: collected results. IV. BeO, BO, CH⁺, CO, NO, SH, O₂, O₂⁺, Astrophys. J., 1960, 131, 399. [all data]

Veseth, 1971
Veseth, L., Corrections to the spin-orbit splitting in ²Π states of diatomic molecules, J. Mol. Spectrosc., 1971, 38, 228. [all data]

Dibeler and Liston, 1968
Dibeler, V.H.; Liston, S.K., Mass-spectrometric study of photoionization. XI.Hydrogen sulfide and sulfur dioxide, J. Chem. Phys., 1968, 49, 482. [all data]

Meyer and Rosmus, 1975
Meyer, W.; Rosmus, P., PNO-Cl and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides, J. Chem. Phys., 1975, 63, 2356. [all data]

Radford and Linzer, 1963
Radford, H.E.; Linzer, M., Radio spectrum of SH, Phys. Rev. Lett., 1963, 10, 443. [all data]

Brown and Thistlethwaite, 1972
Brown, J.M.; Thistlethwaite, P.J., A measurment of the λ-doubling transition frequencies for SH in its second rotational level, Mol. Phys., 1972, 23, 635. [all data]

Tanimoto and Uehara, 1973
Tanimoto, M.; Uehara, H., Proton hyperfine interactions in the gas-phase E.P.R. spectra of SH (²Π_3/2) in two lowest rotational levels, Mol. Phys., 1973, 25, 1193. [all data]

Meerts and Dymanus, 1974
Meerts, W.L.; Dymanus, A., The hyperfine Λ-doubling spectrum of sulfur hydride in the ²Π_3/2 state, Astrophys. J., 1974, 187, 45. [all data]

Carrington, Levy, et al., 1967
Carrington, A.; Levy, D.H.; Miller, T.A., Stark effect in gas-phase electron resonance. The dipole moments of ClO, BrO, SH, and ¹ΔSO, J. Chem. Phys., 1967, 47, 3801. [all data]

Byfleet, Carrington, et al., 1971
Byfleet, C.R.; Carrington, A.; Russell, D.K., Electric dipole moments of open-shell diatomic molecules, Mol. Phys., 1971, 20, 271. [all data]

Cade, Bader, et al., 1969
Cade, P.E.; Bader, R.F.W.; Henneker, W.H.; Keaveny, I., Molecular charge distributions and chemical binding. IV. The second-row diatomic hydrides AH, J. Chem. Phys., 1969, 50, 5313. [all data]

Miller, 1971
Miller, T.A., Sulfur-33 hyperfine interactions in the gas-phase electron resonance spectra of ²Π SH and ¹Δ SO, J. Chem. Phys., 1971, 54, 1658. [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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