beryllium oxide
- Formula: BeO
- Molecular weight: 25.0116
- IUPAC Standard InChI: InChI=1S/Be.O
- IUPAC Standard InChIKey: LTPBRCUWZOMYOC-UHFFFAOYSA-N
- CAS Registry Number: 1304-56-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Beryllium monoxide
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Gas phase thermochemistry data
Go To: Top, Condensed 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.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 32.600 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1975 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 47.235 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1975 |
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) | 5000. to 6000. |
|---|---|
| A | 66.04852 |
| B | -18.97775 |
| C | 2.381599 |
| D | -0.105017 |
| E | -123.2464 |
| F | -112.8399 |
| G | 35.83556 |
| H | 32.59990 |
| Reference | Chase, 1998 |
| Comment | Data last reviewed in June, 1975 |
Condensed phase thermochemistry 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.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -129.71 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1975 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid,1 bar | 8.571 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1975 |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔfH°solid | -145.7 ± 0.60 | kcal/mol | Review | Cox, Wagman, et al., 1984 | CODATA Review value |
| ΔfH°solid | -145.40 | kcal/mol | Review | Chase, 1998 | α phase; Data last reviewed in June, 1975 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid,1 bar | 3.291 ± 0.01 | cal/mol*K | Review | Cox, Wagman, et al., 1984 | CODATA Review value |
Liquid 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) | 2780. to 5000. |
|---|---|
| A | 19.00000 |
| B | 1.686860×10-8 |
| C | -3.866521×10-9 |
| D | 3.049080×10-10 |
| E | 2.377920×10-8 |
| F | -147.4560 |
| G | 15.86600 |
| H | -129.7100 |
| Reference | Chase, 1998 |
| Comment | Data last reviewed in June, 1975 |
Solid 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 800. | 800. to 2780. | 298. to 1500. | 1500. to 2780. |
|---|---|---|---|---|
| A | 0.802814 | 11.24810 | 5.901000 | 11.55660 |
| B | 31.45129 | 1.338040 | 12.56290 | 1.049961 |
| C | -33.57880 | -0.118444 | -8.688430 | -0.021545 |
| D | 13.43440 | 0.013032 | 2.267670 | 0.001870 |
| E | -0.128267 | -0.704439 | -0.251887 | -0.829136 |
| F | -147.1980 | -150.9750 | -146.8940 | -149.6920 |
| G | -4.464350 | 13.08910 | 6.300151 | 13.94610 |
| H | -145.4000 | -145.4000 | -143.8000 | -143.8000 |
| Reference | Chase, 1998 | Chase, 1998 | Chase, 1998 | Chase, 1998 |
| Comment | α phase; Data last reviewed in June, 1975 | α phase; Data last reviewed in June, 1975 | β phase; Data last reviewed in June, 1975 | β phase; Data last reviewed in June, 1975 |
Constants of diatomic molecules
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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 April, 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Fragments of additional singlet and triplet systems in the region 29000 - 33000 cm-1. | ||||||||||||
| ↳Bengtsson, 1928; Ciccone, 1934; missing citation | ||||||||||||
| c (1 Σ) | 39120.2 | 1081.5 (HQ) | 9.1 | (1.308) | (0.010) | (1.495) | C → A 1 R | 29683.1 (HQ) | ||||
| ↳Harvey and Bell, 1935; missing citation | ||||||||||||
| B 1 Σ+ | 21253.94 | 1370.82 Z | 7.746 | -0.00027 | 1.5758 2 3 | 0.0154 | 8.41E-6 4 | 1.3623 | B → A 5 V | 11961.78 Z | ||
| ↳Lagerqvist, 1948 | ||||||||||||
| B ↔ X 6 7 R | 21196.70 Z | |||||||||||
| ↳missing citation; Rosenthal and Jenkins, 1929; Lagerqvist and Westoo, 1946; Lagerqvist, 1948; missing citation | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| b 3Σ+ | 8 | |||||||||||
| ↳Thrush, 1960 | ||||||||||||
| A 1Π | 9405.61 | 1144.24 Z | 8.415 | 0.0339 | 1.3661 9 2 3 | 0.01628 | 0.000055 | 7.79E-6 | 1.4631 | A → X R | 9234.92 Z | |
| ↳Herzberg, 1933; missing citation; Lagerqvist, 1947; missing citation | ||||||||||||
| a 3Π | (8480) 10 | |||||||||||
| X 1Σ+ | 0 | 1487.32 Z | 11.83 | 0.0224 | 1.6510 3 | 0.0190 | 8.20E-6 11 | 1.3309 12 | ||||
Notes
| 1 | Franck-Condon factors Liszt and Smith, 1971. |
| 2 | Numerous perturbations between levels of A 1Π and B 1Σ, A 1Π and X 1Σ, as well as perturbations by unidentified levels [probably belonging to a 3Π and b 3Σ, see Huo, Freed, et al., 1967]. For an extensive treatment see Lagerqvist and Westoo, 1945, Lagerqvist and Westoo, 1946, Lagerqvist, 1946, Lagerqvist, 1948. |
| 3 | RKRV potential curves Thakur and Singh, 1967. |
| 4 | βe= -0.07E-6. Hv= +[27 - 2(v+1/2)]E-12. |
| 5 | Very weak system. |
| 6 | Radiative lifetime τ(v=0)=90 ns Capelle, Johnson, et al., 1972; f00=0.0335. A much smaller value, f00(B-X) = 0.00194 Drake, Tyte, et al., 1967, was estimated from shock tube measurements Drake, Tyte, et al., 1967. |
| 7 | Franck-Condon factors Nicholls, Fraser, et al., 1960, Liszt and Smith, 1971; approximate electronic transition moments, band oscillator strengths Drake, Tyte, et al., 1967. |
| 8 | The theoretical calculations of Verhaegen and Richards, 1966 place the 3 Σ+ state at 4100 cm-1 below B 1Σ+, in rough agreement with O'Neil, Pearson, et al., 1971 who calculate its energy at 15400 cm-1 above X 1Σ. |
| 9 | Λ-type doubling, Δvfe= +0.00055 J(J+1). |
| 10 | Theoretical calculations Huo, Freed, et al., 1967, Verhaegen and Richards, 1966 place the 3Π state at 920 to 2600 cm-1 below A 1Π, in reasonable agreement with Pearson, O'Neil, et al., 1972 who predict it at 5900 cm-1 above X 1Σ+. |
| 11 | βe~-0.01; Hv= +[12.5 - 1.1(v+1/2)]E-12. |
| 12 | For computed ground state properties see Yoshimine, 1964 Schaefer, 1971. |
| 13 | Thermochemical value (mass-spectrom.) Chupka, Berkowitz, et al., 1959; in good agreement with 4.52 eV derived from an ab initio calculation Schaefer, 1971 of X 1Σ+. Extrapolations of X and A to their common limit Be(1S) + O(1D) lead to 3.9 and 4.82 eV, respectively Lagerqvist, 1954. A considerably higher thermochemical value of 5.51 eV was determined by Drummond and Barrow, 1953. |
| 14 | βe= -0.044E-6 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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]
Cox, Wagman, et al., 1984
Cox, J.D.; Wagman, D.D.; Medvedev, V.A.,
CODATA Key Values for Thermodynamics, Hemisphere Publishing Corp., New York, 1984, 1. [all data]
Bengtsson, 1928
Bengtsson, E.,
Uber das bandenspektrum des berylliumoxyds,
Ark. Mat. Astron. Fys., 1928, 28, 1. [all data]
Ciccone, 1934
Ciccone, A.,
Bande ultraviolette dell'ossido di Berillio,
Ric. Sci. Progr. Tec., 1934, 1, 2, 123. [all data]
Harvey and Bell, 1935
Harvey, A.; Bell, H.,
The band spectrum of beryllium monoxide,
Proc. Phys. Soc. London, 1935, 47, 415. [all data]
Lagerqvist, 1948
Lagerqvist,
Dissertation, Stockholm, 1948, 0. [all data]
Rosenthal and Jenkins, 1929
Rosenthal, J.E.; Jenkins, F.A.,
Quantum analysis of the beryllium oxide bands,
Phys. Rev., 1929, 33, 163. [all data]
Lagerqvist and Westoo, 1946
Lagerqvist, A.; Westoo, R.,
Perturbations in the 1Σ-1Σ system of the band-spectrum of beryllium oxide,
Ark. Mat. Astron. Fys., 1946, 32, 1. [all data]
Thrush, 1960
Thrush, B.A.,
The ground state of beryllium oxide,
Proc. Chem. Soc. London, 1960, 339. [all data]
Herzberg, 1933
Herzberg, L.,
Uber ein neues bandensystem des berylliumoxyds und die struktur des BeO-molekuls,
Z. Phys., 1933, 84, 571. [all data]
Lagerqvist, 1947
Lagerqvist, A.,
The band-spectrum of beryllium oxide between λ 10000 Å and λ 11600 Å,
Ark. Mat. Astron. Fys., 1947, 34, 1. [all data]
Liszt and Smith, 1971
Liszt, H.S.; Smith, Wm.H.,
RKR Franck-Condon factors for blue and ultraviolet transitions of some metal oxides,
J. Quant. Spectrosc. Radiat. Transfer, 1971, 11, 1043. [all data]
Huo, Freed, et al., 1967
Huo, W.M.; Freed, K.F.; Klemperer, W.,
Valence excited states of BeO,
J. Chem. Phys., 1967, 46, 3556. [all data]
Lagerqvist and Westoo, 1945
Lagerqvist, A.; Westoo, R.,
Perturbed bands of beryllium oxide between λ 8000 Å and λ 10000 Å,
Ark. Mat. Astron. Fys., 1945, 31, 1. [all data]
Lagerqvist, 1946
Lagerqvist, A.,
Rotational perturbations in the band-spectrum of beryllium oxide,
Ark. Mat. Astron. Fys., 1946, 33, 1. [all data]
Thakur and Singh, 1967
Thakur, S.N.; Singh, R.B.,
Potential curves and bond strength of CP, BeO and MgO,
J. Sci. Res. Banaras Hindu Univ., 1967, 18, 1, 253-264. [all data]
Capelle, Johnson, et al., 1972
Capelle, G.A.; Johnson, S.E.; Broida, H.P.,
Radiative lifetimes of BeO,
J. Chem. Phys., 1972, 56, 6264. [all data]
Drake, Tyte, et al., 1967
Drake, G.W.F.; Tyte, D.C.; Nicholls, R.W.,
A study of emissivities and transition probabilities of diatomic molecules in optically thick hot gases with applications to the B1Σ-X1Σ transition of BeO,
J. Quant. Spectrosc. Radiat. Transfer, 1967, 7, 639. [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]
Verhaegen and Richards, 1966
Verhaegen, G.; Richards, W.G.,
Valence levels of beryllium oxide,
J. Chem. Phys., 1966, 45, 1828. [all data]
O'Neil, Pearson, et al., 1971
O'Neil, S.V.; Pearson, P.K.; Schaefer, H.F., III,
Repulsive 3Σ- and low-lying (≥1.9 eV) 3Σ+ states of BeO,
Chem. Phys. Lett., 1971, 10, 404. [all data]
Pearson, O'Neil, et al., 1972
Pearson, P.K.; O'Neil, S.V.; Schaefer, H.F., III,
Role of electron correlation in a priori predictions of the electronic ground state of BeO,
J. Chem. Phys., 1972, 56, 3938. [all data]
Yoshimine, 1964
Yoshimine, M.,
Computed potential curve and spectroscopic constants for beryllium oxide ground state in molecular orbital approximation,
J. Chem. Phys., 1964, 40, 2970. [all data]
Schaefer, 1971
Schaefer, H.F., III,
Electron correlation in the lowest 1Σ+ state of beryllium oxide,
J. Chem. Phys., 1971, 55, 176. [all data]
Chupka, Berkowitz, et al., 1959
Chupka, W.A.; Berkowitz, J.; Giese, C.F.,
Vaporization of beryllium oxide and its reaction with tungsten,
J. Chem. Phys., 1959, 30, 827-834. [all data]
Lagerqvist, 1954
Lagerqvist, A.,
The energy of dissociation of BeO,
Ark. Fys., 1954, 7, 473. [all data]
Drummond and Barrow, 1953
Drummond, G.; Barrow, R.F.,
Thermochemical properties of gaseous beryllium and magnesium oxides,
Trans. Faraday Soc., 1953, 49, 599. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Constants of diatomic molecules, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) S°liquid,1 bar Entropy of liquid at standard conditions (1 bar) S°solid,1 bar Entropy of solid at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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