lithium hydride

Constants of diatomic molecules

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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 January, 1977

Symbols used in the table of constants
SymbolMeaning
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)
Diatomic constants for 7LiH
StateTeωeωexeωeyeBeαeγeDeβereTrans.ν00
For ab initio calculations of X 1Σ, A 1Σ, B 1Π, a 3Σ, b 3Π (lowest stable triplet state at ~1700 cm-1 below B 1Π see Docken and Hinze, 1972. Excitation energies and oscillator strengths for higher-lying states have been computed by Stewart, Watson, et al., 1975. The most recent ground state studies are those of Meyer and Rosmus, 1975 and Yardley and Balint-Kurti, 1976, the latter including other low-lying 1Σ+ states.
B 1Π 34912 [130.73] Z 1  3.383 2 3 0.986 -0.045 [2.6E-3] 4  2.378 B ← X R 34312.26 Z
↳missing citation
A 1Σ+ 26516 [280.96] 5 Z   [2.8536] 5 3   [1.187E-3] 5  2.605 A ↔ X 6 7 R 25943.13 Z
↳Crawford and Jorgensen, 1935
X 1Σ+ 0 1405.65 Z 23.20 0.163 7.5131 3 0.2132 8 0.00075 0.8617E-3 9 -0.0160E-3 1.5957 10  
↳Klemperer, 1955; Norris and Klemperer, 1958; James, Norris, et al., 1960
Mol. beam electric 11
↳Wharton, Gold, et al., 1960; Rothstein, 1969; Freeman, Jacobson, et al., 1975
and magn. Reson.
↳Lawrence, Anderson, et al., 1963

Notes

1ΔG(3/2) = 45.9.
2Predissociation by rotation; breaking off above J'= 8,5,2 in v' = 0,1,2, respectively; see also Way and Stwalley, 1973. Dissociation limit at 34492.5 cm-1 above X 1Σ, v"=0, J"=0.
3RKR potential curves Fallon, Vanderslice, et al., 1960; Singh and Jain, 1962[A state]; Way and Stwalley, 1973 [B state combination with long-range tail and exponential inner wall].
4D1 = 4.8E-3; H0 = -1.7E-5, H1 = -5.6E-5.
5ΔG(v+1/2), Bv, Dv, Hv have been determined up to v=14. The ΔG and Bv curve have maxima for v=9 and 3, respectively; ωe ~ 235, ωexe ~ -28, ωeye ~ -4; Be ~ 2.819, αe ~ -0.078, γe ~ -0.026 and higher order constants.
6Radiative lifetimes τ(v',J'): τ(2,3) = 29.4 ns, τ(5,3) = 30.5 ns, τ(7,12) ~ 36.9 ns Dagdigian, 1976; τ(5,5-15) = 31 ns Wine and Melton, 1976.
7Intensity distribution in the v'-0 bands Fernandez-Florez and Velasco, 1969; RKR Franck-Condon factors Halmann and Laulicht, 1967. The A-X system of 6LiH was analyzed by Velasco and Rivero, 1974.
8All rotational constants are from v = 0,1,2 only.
9See 8. Hv = 11.4E-8 - ...
10Rot.-vibr. sp.
11μel(v=0,1,2) = 5.8820, 5.9905, 6.098 D Wharton, Gold, et al., 1960, Rothstein, 1969. Hyperfine structure constants Wharton, Gold, et al., 1960, Rothstein, 1969, Freeman, Jacobson, et al., 1975. Zeeman spectrum Freeman, Jacobson, et al., 1975, gJ(v=0,J=1) = -0.65842 Freeman, Jacobson, et al., 1975 in agreement with an earlier less precise value obtained by Lawrence, Anderson, et al., 1963, using the magnetic resonance method. For a combination of both theoretical Docken and Hinze, 1972, and experimental results see Docken and Freeman, 1974.
12From the predissociation in B 1Π; the evaluation by Way and Stwalley, 1973 takes into account the long-range potential of this state.

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Docken and Hinze, 1972
Docken, K.K.; Hinze, J., LiH potential curves and wavefunctions for X1Σ+, A1Σ+, B1Π, 3Σ+, and 3Π, J. Chem. Phys., 1972, 57, 4928. [all data]

Stewart, Watson, et al., 1975
Stewart, R.F.; Watson, D.K.; Dalgarno, A., Variational time-dependent Hartree-Fock calculations. I. Applications to four-electron atomic and molecular systems, J. Chem. Phys., 1975, 63, 3222. [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]

Yardley and Balint-Kurti, 1976
Yardley, R.N.; Balint-Kurti, G.G., Ab initio valence-bond calculations on HF, LiH, LiH+ and LiF, Mol. Phys., 1976, 31, 921. [all data]

Crawford and Jorgensen, 1935
Crawford, F.H.; Jorgensen, T., Jr., The band spectra of the hydrides of lithium, Phys. Rev., 1935, 47, 932. [all data]

Klemperer, 1955
Klemperer, W., Infrared spectrum of LiH, J. Chem. Phys., 1955, 23, 2452. [all data]

Norris and Klemperer, 1958
Norris, W.G.; Klemperer, W., Dipole derivative of lithium hydride, J. Chem. Phys., 1958, 28, 749. [all data]

James, Norris, et al., 1960
James, T.C.; Norris, W.G.; Klemperer, W., Infrared spectrum and dipole moment function of lithium hydride, J. Chem. Phys., 1960, 32, 728. [all data]

Wharton, Gold, et al., 1960
Wharton, L.; Gold, L.P.; Klemperer, W., Dipole moment of lithium hydride, J. Chem. Phys., 1960, 33, 1255. [all data]

Rothstein, 1969
Rothstein, E., Molecular constants of lithium hydrides by the molecular-beam electric resonance method, J. Chem. Phys., 1969, 50, 1899. [all data]

Freeman, Jacobson, et al., 1975
Freeman, R.R.; Jacobson, A.R.; Johnson, D.W.; Ramsey, N.F., The molecular Zeeman and hyperfine spectra of LiH and LiD by molecular beam high resolution electric resonance, J. Chem. Phys., 1975, 63, 2597. [all data]

Lawrence, Anderson, et al., 1963
Lawrence, T.R.; Anderson, C.H.; Ramsey, N.F., Rotational magnetic moments of lithium hydride and deuteride, Phys. Rev., 1963, 130, 1865. [all data]

Way and Stwalley, 1973
Way, K.R.; Stwalley, W.C., Accurate dissociation energies from rotational predissociation and long-range forces: B1Π LiH, J. Chem. Phys., 1973, 59, 5298. [all data]

Fallon, Vanderslice, et al., 1960
Fallon, R.J.; Vanderslice, J.T.; Mason, E.A., Erratum: Potential curves for HF and LiH, J. Chem. Phys., 1960, 33, 944. [all data]

Singh and Jain, 1962
Singh, N.L.; Jain, D.C., The Rydberg-Klein-Rees method of constructing the true potential energy curves of diatomic molecules, Proc. Phys. Soc. London, 1962, 79, 274. [all data]

Dagdigian, 1976
Dagdigian, P.J., Detection of LiH and NaH molecular beams by laser fluorescence and measurement of radiative lifetimes of the A1Σ+ state, J. Chem. Phys., 1976, 64, 2609. [all data]

Wine and Melton, 1976
Wine, P.H.; Melton, L.A., Radiative lifetime of LiH A1Σ+, J. Chem. Phys., 1976, 64, 2692. [all data]

Fernandez-Florez and Velasco, 1969
Fernandez-Florez, I.; Velasco, R., Contribucion al estudio de la molecula LiH: distribucion de intensidades en el sistema A-X, Opt. Pura Apl., 1969, 2, 123. [all data]

Halmann and Laulicht, 1967
Halmann, M.; Laulicht, I., Isotope effects on Franck-Condon factors. VII. Vibrational intensity distribution in the H2 Lyman, H2 Werner, O2 Schumann-Runge, N2 first positive, N2 Vegard-Kaplan, and LiH (A-X) systems based on PKR potentials, J. Chem. Phys., 1967, 46, 2684. [all data]

Velasco and Rivero, 1974
Velasco, R.; Rivero, F., Espectro de absorcion de la molecula 6LiH, Opt. Pura Apl., 1974, 7, 45. [all data]

Docken and Freeman, 1974
Docken, K.K.; Freeman, R.R., Some molecular properties of LiH and LiD, J. Chem. Phys., 1974, 61, 4217. [all data]

Notes

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