Beryllium monohydride
- Formula: BeH
- Molecular weight: 10.02012
- IUPAC Standard InChI: InChI=1S/Be.H
- IUPAC Standard InChIKey: AYBCUKQQDUJLQN-UHFFFAOYSA-N
- CAS Registry Number: 13597-97-2
- 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 | 76.769 | kcal/mol | Review | Chase, 1998 | Data last reviewed in March, 1963 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 42.263 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in March, 1963 |
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 | 5.995830 | 8.507180 |
| B | 1.885110 | 0.374768 |
| C | 0.942933 | -0.044900 |
| D | -0.741511 | 0.003018 |
| E | 0.032494 | -0.780834 |
| F | 74.99890 | 72.57729 |
| G | 49.10361 | 50.45751 |
| H | 76.76800 | 76.76800 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in March, 1963 | Data last reviewed in March, 1963 |
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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 0.70 ± 0.10 | PD | Rackwitz, Feldman, et al., 1977 | ΔHf(BeH2){ Chase Jr., Davies, et al., 1985} is 1959 SWAG. G3(MP2)calcn(JEB): ΔHf=44.5kcal, BDE=92.1, ΔHacid=389.7; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.21 | EVAL | Huber and Herzberg, 1979 | LLK |
| 8.21 ± 0.05 | S | Colin and De Greef, 1975 | LLK |
| 8.20 ± 0.06 | S | Colin, DeGreef, et al., 1974 | LLK |
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 September, 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 2Π | 58711 | 405.3 Z | 22.7 | 5.02 1 2 | -0.556 | -0.04 | [18E-4] 3 | 1.925 | G ← X R | 57886.2 Z | ||
| ↳missing citation | ||||||||||||
| F 2Σ+ (4pσ) | (56606) | (2153) 4 | [10.576] 5 | [8.0E-4] 3 | [1.326] | F ← X | 56661.24 Z | |||||
| ↳missing citation | ||||||||||||
| E 2Σ+ (4sσ) | (54134) | (1970) 4 | [10.578] 6 | [22.4E-4] 3 | [1.326] | E ← X | 54097.6 Z | |||||
| ↳missing citation | ||||||||||||
| D 2Σ+ | (54000) 7 | D ← X | 54050 | |||||||||
| ↳missing citation | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| D 2Π (3d) | (54000) 7 | D ← X | 54050 | |||||||||
| ↳missing citation | ||||||||||||
| D 2Δ | (54000) 7 | D ← X | 54050 | |||||||||
| ↳missing citation | ||||||||||||
| B 2Π (3pπ) | 50882 8 | 2265.94 Z | 71.52 | 10.8495 9 10 2 | 0.1016 | -0.1324 | [10.35E-4] 3 | 1.3092 | B ↔ X VR | 50976.17 Z | ||
| ↳Watson and Humphreys, 1937; missing citation | ||||||||||||
| A 2Πr (2pπ) | 20033.19 11 | 2088.58 12 Z | 40.14 | -0.47 | 10.4567 13 | 0.3222 | -0.0042 | 10.41E-4 14 | 1.3336 | A ↔ X 15 V 16 | 20045.81 12 Z | |
| ↳missing citation; Olsson, 1932; missing citation | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| X 2Σ+ (2pσ) | 0 | 2060.78 12 Z | 36.31 | -0.38 | 10.3164 17 | 0.3030 | -0.0027 | 10.221E-4 18 | 1.3426 19 | |||
| ↳Knight, Brom, et al., 1972 | ||||||||||||
| 20 | ||||||||||||
Notes
| 1 | Λ-type doubling; for details see Colin and De Greef, 1975. R and P lines involving v'=0 and 1 are twice as broad as the corresponding Q lines. v=2 is strongly perturbed. |
| 2 | Colin and De Greef, 1975 suggest that the B and G states result from an avoided 2Π - 2Π crossing, the former (B 2Π) having a double minimum potential curve with a potential maximum corresponding to Te = 56950 cm-1 at r=1.94 . |
| 3 | For additional Dv and higher order constants see Colin and De Greef, 1975. |
| 4 | Using isotope relations. |
| 5 | perturbation at low N. Higher vibrational levels are probably predissociated. |
| 6 | missing note |
| 7 | Strong absorption, complex structure. |
| 8 | Colin and De Greef, 1975 give 50888.57, without explanation. A~0. |
| 9 | Λ-type doubling, Δvef(v=0) = +0.217N(N+l). |
| 10 | The B↔X bands (v' ≤ 2, and fragments of the 3-3 band of BeD) consist of Q branches only except the 0-0 band which, in absorption, has P and R branches showing a marked broadening increasing with N. The predissociation mechanism involves both the unobserved 3pσ state and the first excited 2Σ+ state which is unstable except at very large r values; for details see Lefebvbre-Brion and Colin, 1977. The Q branch lines of BeH (BeD) break off at N'=31, 24 missing citation, 14 missing citation, Meyer and Rosmus, 1975 in v'=0,1,2,3, respectively, owing to the presence of a maximum in the B 2Π potential curve; see 2 . Two additional levels of BeH, very likely belonging to B 2Π but called B' 2Π (v', v'+1) in Colin and De Greef, 1975, are situated above the potential energy maximum in B 2Π: B' 2Π(v'+1), Te=[58435.8], B=6.01, D=187E-4 B' 2Π(v'), Te=[58284.8], B=8.34, D=0.0129 and higher order constants. Transitions to these levels from X 2Σ+ consist of Q branches only, breaking off at N'=14 in v'+1. |
| 11 | Taking into account the usually neglected contributions Y'00 and Y"00 to the zero point energies of A and X. A(spin-orbit) = +2.1; for an ab initio calculation see Walker and Richards, 1969. |
| 12 | Derived Horne and Colin, 1972 from pure vibronic energy separations which differ from the origins normally referred to in these tables. |
| 13 | Λ-type doubling, Δvef(v=0) = +0.0141N(N+l) -...; higher order constants in Horne and Colin, 1972. Theoretical calculations Hinkley, Hall, et al., 1972 Hinkley, Walker, et al., 1972. |
| 14 | Higher order constants in Horne and Colin, 1972. |
| 15 | Theoretical absorption oscillator strengths Henneker and Popkie, 1971, Popkie, 1971. |
| 16 | Reversal of shading in some of the bands. |
| 17 | Spin splitting constant γ0 = +0.005. |
| 18 | Higher order constants in Horne and Colin, 1972. |
| 19 | ESR sp. 24 |
| 20 | For theoretical calculations see references in Horne and Colin, 1972 Bagus, Moser, et al., 1973 Meyer and Rosmus, 1975. |
| 21 | From the predissociation by rotation Colin and De Greef, 1975 in the B' 2Π, v'+1 level (see 10), assuming dissociation into Be(1P) + H(2S). The experimental X 2Σ+ well depth of 2.161 eV is in good agreement with the calculated values De=2.115 eV Bagus, Moser, et al., 1973 and De = 2.15 eV Meyer and Rosmus, 1975. |
| 22 | From the observation of Rydberg states in the absorption spectrum, and from ab initio calculations for BeH and BeH+; see Colin, DeGreef, et al., 1974. |
| 23 | Line width increases with decreasing N; the first lines are not observed. |
| 24 | In Ar matrix at 4 K Knight, Brom, et al., 1972. |
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]
Rackwitz, Feldman, et al., 1977
Rackwitz, R.; Feldman, D.; Kaiser, H.J.; Heincke, E.,
Photodetachment bei einigen zweiatomigen negativen hydridionen: BeH-, MgH-, CaH-, ZnH-, PH-, AsH-,
Z. Naturforsch. A:, 1977, 32, 594. [all data]
Chase Jr., Davies, et al., 1985
Chase Jr.; Davies, C.A.; Downey Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N.,
JANAF Thermochemical Tables (Third Edition),
J. Phys. Chem. Ref. Data, Suppl. 1, 1985, 14. [all data]
Huber and Herzberg, 1979
Huber, K.P.; Herzberg, G.,
Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979, ,1. [all data]
Colin and De Greef, 1975
Colin, R.; De Greef, D.,
The absorption spectrum of the BeH and BeD molecules in the vacuum ultraviolet,
Can. J. Phys., 1975, 53, 2142. [all data]
Colin, DeGreef, et al., 1974
Colin, R.; DeGreef, D.; Goethals, P.; Verhaegen, G.,
The ionization potential of the BeH molecule,
Chem. Phys. Lett., 1974, 25, 70. [all data]
Watson and Humphreys, 1937
Watson, W.W.; Humphreys, R.F.,
Ultraviolet spectra of BeH and BeH+,
Phys. Rev., 1937, 52, 318. [all data]
Olsson, 1932
Olsson, E.,
Das bandenspektrum des berylliumhydrides,
Z. Phys., 1932, 73, 732. [all data]
Knight, Brom, et al., 1972
Knight, L.B., Jr.; Brom, J.M., Jr.; Weltner, W., Jr.,
Hyperfine interaction and chemical bonding in the BeH molecule,
J. Chem. Phys., 1972, 56, 1152. [all data]
Lefebvbre-Brion and Colin, 1977
Lefebvbre-Brion, H.; Colin, R.,
Anomalous isotope effects in indirect predissociations,
J. Mol. Spectrosc., 1977, 65, 33. [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]
Walker and Richards, 1969
Walker, T.E.H.; Richards, W.G.,
Calculation of spin-orbit coupling constants in diatomic molecules from Hartree-Fock wave functions,
Phys. Rev., 1969, 177, 100. [all data]
Horne and Colin, 1972
Horne, R.; Colin, R.,
The A2Π-X2Σ+ band system of BeH and BeD in absorption,
Bull. Soc. Chim. Belg., 1972, 81, 93. [all data]
Hinkley, Hall, et al., 1972
Hinkley, R.K.; Hall, J.A.; Walker, T.E.H.; Richards, W.G.,
Λ doubling in 2Π states of diatomic molecules,
J. Phys. B:, 1972, 5, 204. [all data]
Hinkley, Walker, et al., 1972
Hinkley, R.K.; Walker, T.E.H.; Richards, W.G.,
The variation of Λ doubling with rotational quantum number BeH and BeD,
J. Phys. B:, 1972, 5, 2016. [all data]
Henneker and Popkie, 1971
Henneker, W.H.; Popkie, H.E.,
Theoretical electronic transition probabilities in diatomic molecules. I. Hydrides,
J. Chem. Phys., 1971, 54, 1763. [all data]
Popkie, 1971
Popkie, H.E.,
Theoretical electronic transition probabilities in diatomic molecules. III. BeH and MgH (A2Π-X2Σ+) systems,
J. Chem. Phys., 1971, 54, 4597. [all data]
Bagus, Moser, et al., 1973
Bagus, P.S.; Moser, C.M.; Goethals, P.; Verhaegen, G.,
Accurate ab initio calculation of the BeH molecule. I. The X2Σ+ and A2Π states,
J. Chem. Phys., 1973, 58, 1886. [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:
EA Electron affinity 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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