Barium monofluoride
- Formula: BaF
- Molecular weight: 156.325
- IUPAC Standard InChI: InChI=1S/Ba.FH/h;1H/q+1;/p-1
- IUPAC Standard InChIKey: RDLVQTQTJGYCOV-UHFFFAOYSA-M
- CAS Registry Number: 13966-70-6
- Chemical structure:
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Constants of diatomic molecules, 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 | -77.000 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1972 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 58.850 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in December, 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 1300. | 1300. to 6000. |
|---|---|---|
| A | 8.503600 | 10.81780 |
| B | 1.138571 | -1.948370 |
| C | -0.911132 | 0.712082 |
| D | 0.277107 | -0.056805 |
| E | -0.041362 | -0.552460 |
| F | -79.71740 | -81.46030 |
| G | 68.60641 | 70.73439 |
| H | -77.00010 | -77.00010 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in December, 1972 | Data last reviewed in December, 1972 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Constants of diatomic molecules, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to BaF+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 4.59 ± 0.06 | EVAL | Belyaev, Gotkis, et al., 1990 | LL |
| 4.7 ± 0.3 | EI | Lau, Brittain, et al., 1989 | LL |
| 4.8 ± 0.3 | EI | Hildenbrand, 1968 | RDSH |
| 4.8 ± 0.3 | EI | Zmbov and Margrave, 1966 | RDSH |
| 4.9 ± 0.3 | EI | Ehlert, Blue, et al., 1964 | RDSH |
Constants of diatomic molecules
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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 February, 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| I | (514) | I → X | (33717) | |||||||||
| ↳Singh and Mohan, 1971 | ||||||||||||
| H (2Σ) | 31582.3 | 508.8 H | 2.00 | (H ↔ X) (V) | 31602.2 H | |||||||
| ↳Fowler, 1941; Singh and Mohan, 1971 | ||||||||||||
| G (2Σ) | 31451.9 | 510.4 H | 0.83 | (G ↔ X) (V) | 31472.9 H | |||||||
| ↳Fowler, 1941; Singh and Mohan, 1971 | ||||||||||||
| F (2Σ) | 29411.3 | 529.9 H | 2.00 | (F ↔ X) 1 (V) | 29441.8 H | |||||||
| ↳Fowler, 1941; Singh and Mohan, 1971 | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| E 2Σ+ | 28139.7 | 538.4 H | 1.90 | [0.2290] 2 | (0.0011) | [0.000000162] | [2.100] | E ↔ X V | 28174.45 Z | |||
| ↳Fowler, 1941; Barrow, Bastin, et al., 1967; Singh and Mohan, 1971 | ||||||||||||
| D' 2Σ+ | 26227.0 | 504.9 H | 1.54 | 0.2269 3 | (0.00099) | 0.000000176 3 | 2.109 3 | D' ↔ X V | 26245 4 Z | |||
| ↳missing citation; Fowler, 1941; Barrow, Bastin, et al., 1967; Mohanty, Mohanty, et al., 1970; Singh and Mohan, 1971 | ||||||||||||
| D 2Σ+ | 24156.8 | 508.4 H | 1.88 | [0.2273] 5 | (0.0011) | [0.000000173] | [2.107] | D ↔ X 6 V | 24176.54 Z | |||
| ↳missing citation; Fowler, 1941; Barrow, Bastin, et al., 1967; Singh and Mohan, 1971 | ||||||||||||
| C 2Π | 20197 | 456.0 H | 1.67 | [0.2148] 7 | (0.0012) | (2.170) | C ↔ X 8 R | 20191 H | ||||
| ↳missing citation; Mohanty, Mohanty, et al., 1970; Kushawaha, Asthana, et al., 1972; Cruse, Dagdigian, et al., 1973; Bradford, Jones, et al., 1975 | ||||||||||||
| 19998.2 | 456.0 H | 1.67 | [0.2138] 7 | (0.0012) | C ↔ X 8 R | 19991.8 H | ||||||
| ↳missing citation; Mohanty, Mohanty, et al., 1970; Kushawaha, Asthana, et al., 1972; Cruse, Dagdigian, et al., 1973; Bradford, Jones, et al., 1975 | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| B 2Σ+ | 14062.5 | 424.4 H | 1.88 | [0.2071] 9 | (0.0012) | [0.00000019] | [2.208] | B ↔ X 1 R | 14040.21 Z | |||
| ↳Nevin, 1931; missing citation; Barrow, Bastin, et al., 1967; Mohanty, Mohanty, et al., 1970 | ||||||||||||
| A 2Πr | 12278.2 | 436.7 HQ | 1.82 | [0.2119] 10 | (0.0012) | [0.000000208] | (2.183) | A ↔ X R | 12262.09 Z | |||
| ↳Nevin, 1931; Jenkins and Harvey, 1932; Barrow, Bastin, et al., 1967; Mohanty, Mohanty, et al., 1970 | ||||||||||||
| 11646.9 | 435.5 HQ | 1.68 | [0.2118] 10 | (0.0011) | A ↔ X R | 11630.2 Z | ||||||
| ↳Nevin, 1931; Jenkins and Harvey, 1932; Barrow, Bastin, et al., 1967; Mohanty, Mohanty, et al., 1970 | ||||||||||||
| X 2Σ+ | 0 | 468.9 HQ | 1.79 | [0.21585] 11 | (0.0012) | [0.000000175] | [2.1627] 12 | |||||
| ↳Knight, Easley, et al., 1971 | ||||||||||||
Notes
| 1 | Double heads. |
| 2 | Spin-doubling, |γ' - γ"| = 0.184. |
| 3 | Constants for v=1. Spin-doubling,|γ' - γ"| = 0.0091. |
| 4 | Calc. from the origin of the 1-0 band at 26746.86 cm-1 |
| 5 | Spin-doubling, |γ' - γ"| = 0.0047. |
| 6 | The bands have normal structure, but the four branches have unusual intensities, the two strong branches being either R1 and P2 or R2 and P1. |
| 7 | Estimates based on band head separations Kushawaha, Asthana, et al., 1972, Cruse, Dagdigian, et al., 1973. |
| 8 | Radiative lifetime τ(v=0) = 23.6 ns Dagdigian, Cruse, et al., 1974. |
| 9 | Spin-splitting constant γ = (-)0.263. |
| 10 | Λ-type doubling, Δvfe = -0.258(J+1/2). |
| 11 | Spin-splitting constant γ = +0.00278. |
| 12 | ESR sp. 15 |
| 13 | Thermochemical value (mass-spectrom.) Blue, Green, et al., 1963, Ehlert, Blue, et al., 1964, Hildenbrand, 1968. 6.37 eV by flame photometry Gurvich and Ryabova, 1964. |
| 14 | Electron impact appearance potential Ehlert, Blue, et al., 1964, Hildenbrand, 1968. |
| 15 | In Ne and Ar matrices at 4 K Knight, Easley, et al., 1971. |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, 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]
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]
Lau, Brittain, et al., 1989
Lau, K.H.; Brittain, R.D.; Hildenbrand, D.L.,
High temperature thermodynamic studies of some gaseous thorium fluorides,
J. Chem. Phys., 1989, 90, 1158. [all data]
Hildenbrand, 1968
Hildenbrand, D.L.,
Mass-spectrometric studies of bonding in the group IIA fluorides,
J. Chem. Phys., 1968, 48, 3657. [all data]
Zmbov and Margrave, 1966
Zmbov, K.F.; Margrave, J.L.,
Mass-spectrometric studies at high temperatures. XI.The sublimation pressure of NdF, and the stabilities of gaseous NdF2 and NdF,
J. Chem. Phys., 1966, 45, 3167. [all data]
Ehlert, Blue, et al., 1964
Ehlert, T.C.; Blue, G.D.; Green, J.W.; Margrave, J.L.,
Mass spectrometric studies at high temperatures. IV. Dissociation energies of the alkaline earth monofluorides,
J. Chem. Phys., 1964, 41, 2250. [all data]
Singh and Mohan, 1971
Singh, J.; Mohan, H.,
Thermally excited emission spectrum of barium monofluoride,
J. Phys. B:, 1971, 4, 1395. [all data]
Fowler, 1941
Fowler, C.A., Jr.,
New absorption spectra of the alkaline earth fluorides,
Phys. Rev., 1941, 59, 645. [all data]
Barrow, Bastin, et al., 1967
Barrow, R.F.; Bastin, M.W.; Longborough, B.,
Rotational analysis of some bands of gaseous BaF,
Proc. Phys. Soc. London, 1967, 92, 518. [all data]
Mohanty, Mohanty, et al., 1970
Mohanty, H.; Mohanty, J.C.; Mohanty, B.S.,
Franck-Condon factors, r-centroids & intensity distributions in some band systems of BaF molecule,
Indian J. Pure Appl. Phys., 1970, 8, 423. [all data]
Kushawaha, Asthana, et al., 1972
Kushawaha, V.S.; Asthana, B.P.; Shanker, R.; Pathak, C.M.,
The green band system of BaF,
Spectrosc. Lett., 1972, 5, 407. [all data]
Cruse, Dagdigian, et al., 1973
Cruse, H.W.; Dagdigian, P.J.; Zare, R.N.,
Crossed-beam reactions of barium with hydrogen halides. Measurement of internal state distributions by laser-induced fluorescence,
Faraday Discuss. Chem. Soc., 1973, 55, 277. [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]
Nevin, 1931
Nevin, T.E.,
The spectrum of barium fluoride in the extreme red and near infra-red,
Proc. Phys. Soc. London, 1931, 43, 554. [all data]
Jenkins and Harvey, 1932
Jenkins, F.A.; Harvey, A.,
Emission and absorption spectra of BaF,
Phys. Rev., 1932, 39, 922. [all data]
Knight, Easley, et al., 1971
Knight, L.B., Jr.; Easley, W.C.; Weltner, W., Jr.,
Hyperfine interaction and chemical bonding in MgF, CaF, SrF, and BaF molecules,
J. Chem. Phys., 1971, 54, 322. [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]
Blue, Green, et al., 1963
Blue, G.D.; Green, J.W.; Ehlert, T.C.; Margrave, J.L.,
Dissociation energies of the alkaline earth monofluorides,
Nature (London), 1963, 199, 804. [all data]
Gurvich and Ryabova, 1964
Gurvich, L.V.; Ryabova, V.G.,
Determination of the dissociation energy of metal halides based on the study of equilibrium reactions in flames I. Dissociation energy of BaF,
High Temp. Engl. Transl., 1964, 2, 366, In original 401. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, 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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