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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Constants of diatomic molecules
Go To: Top, 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, 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.
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]
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]
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]
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]
Notes
Go To: Top, Constants of diatomic molecules, References
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