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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Gas phase thermochemistry data
Go To: Top, Constants of diatomic molecules, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 58.100 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1972 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 51.671 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1972 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = 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
Cp = 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 1200. | 1200. to 6000. |
|---|---|---|
| A | 4.934771 | 10.23150 |
| B | 8.387221 | -1.075331 |
| C | -6.718471 | 0.318607 |
| D | 1.947740 | -0.021881 |
| E | 0.025905 | -0.961638 |
| F | 56.39830 | 52.99940 |
| G | 55.56881 | 61.68270 |
| H | 58.10000 | 58.10000 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in June, 1972 | Data last reviewed in June, 1972 |
Constants of diatomic molecules
Go To: Top, Gas phase thermochemistry data, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Klaus P. Huber and Gerhard H. Herzberg
Data collected through June, 1976
| Symbol | Meaning |
|---|---|
| State | electronic state and / or symmetry symbol |
| Te | minimum electronic energy (cm-1) |
| ωe | vibrational constant – first term (cm-1) |
| ωexe | vibrational constant – second term (cm-1) |
| ωeye | vibrational constant – third term (cm-1) |
| Be | rotational constant in equilibrium position (cm-1) |
| αe | rotational constant – first term (cm-1) |
| γe | rotation-vibration interaction constant (cm-1) |
| De | centrifugal distortion constant (cm-1) |
| βe | rotational constant – first term, centrifugal force (cm-1) |
| re | internuclear distance (Å) |
| Trans. | observed transition(s) corresponding to electronic state |
| ν00 | position of 0-0 band (units noted in table) |
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | 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 2Πi | 2 | [0.5782] 3 | [8.1E-7] | [1.8886] | ||||||||
| [0.576] | ||||||||||||
| D 2Δi | (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 | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| C 2Πr | 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 | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| A 2Πi | 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 | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | 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 | ||||
| ↳Ball and Thomson, 1975 | ||||||||||||
Notes
| 1 | Spin-splitting constant γ0 = +0.0245. |
| 2 | A0 = -321.53. |
| 3 | |Δνfe|= 0.0197(J+1/2). |
| 4 | A0 = -175.05. |
| 5 | Estimated from the observed isotope shift for the 0-0 band. |
| 6 | Δνfe ~ +0.01(J+1/2). |
| 7 | v=1 of C 2Πr interacts with v=5 of B 2Σ+ and with an unidentified state; see McDonald and Innes, 1969. |
| 8 | Spin splitting constant γ0 = -0.0901. |
| 9 | A0 = -330.91 (from B→A). |
| 10 | Δνfe = +0.0176(J+1/2). |
| 11 | Perturbations between higher levels of A 2Πi and of X 2Σ+; see McDonald and Innes, 1969. |
| 12 | missing note |
| 13 | Spin splitting constant γ= +0.013 Brom and Weltner, 1972. |
| 14 | ESR sp. 16 ab initio calc. |
| 15 | Thermochemical value (mass-spectrom.) Uy and Drowart, 1970. Different values suggested by Gingerich, 1970. |
| 16 | In inert matrices (Ne, Ar) at 4 K Brom and Weltner, 1972. |
References
Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, NIST Free Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
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, Gas phase thermochemistry data, Constants of diatomic molecules, NIST Free Links, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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