lithium hydride

Formula: HLi
Molecular weight: 7.949
IUPAC Standard InChI: InChI=1S/Li.H
IUPAC Standard InChIKey: SIAPCJWMELPYOE-UHFFFAOYSA-N
CAS Registry Number: 7580-67-8
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.
Isotopologues:
- lithium (2H)hydride
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Information on this page:
Other data available:
- Gas phase thermochemistry data
- Condensed phase thermochemistry data
Data at other public NIST sites:
- Microwave spectra (on physics lab web site)
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Reaction thermochemistry data

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Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Li^- + = lithium hydride

By formula: Li^- + H⁺ = HLi

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	356.01 ± 0.10	kcal/mol	D-EA	Haeffler, Hanstorp, et al., 1996	gas phase; Given: 0.618049(20) eV
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	350.88 ± 0.32	kcal/mol	H-TS	Haeffler, Hanstorp, et al., 1996	gas phase; Given: 0.618049(20) eV

Gas phase ion energetics data

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Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	244.19	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	238.1	kcal/mol	N/A	Hunter and Lias, 1998	HL

Electron affinity determinations

EA (eV)	Method	Reference	Comment
0.342 ± 0.012	LPES	Sarkas, Hendricks, et al., 1994	B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
7.9 ± 0.3	EI	N/A	LLK

De-protonation reactions

Li^- + = lithium hydride

By formula: Li^- + H⁺ = HLi

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	356.01 ± 0.10	kcal/mol	D-EA	Haeffler, Hanstorp, et al., 1996	gas phase; Given: 0.618049(20) eV; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	350.88 ± 0.32	kcal/mol	H-TS	Haeffler, Hanstorp, et al., 1996	gas phase; Given: 0.618049(20) eV; B

Constants of diatomic molecules

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Data compiled by: Klaus P. Huber and Gerhard H. Herzberg

Data collected through January, 1977

Symbols used in the table of constants
Symbol	Meaning
State	electronic state and / or symmetry symbol
T_e	minimum electronic energy (cm^-1)
ω_e	vibrational constant – first term (cm^-1)
ω_ex_e	vibrational constant – second term (cm^-1)
ω_ey_e	vibrational constant – third term (cm^-1)
B_e	rotational constant in equilibrium position (cm^-1)
α_e	rotational constant – first term (cm^-1)
γ_e	rotation-vibration interaction constant (cm^-1)
D_e	centrifugal distortion constant (cm^-1)
β_e	rotational constant – first term, centrifugal force (cm^-1)
r_e	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
State	T_e	ω_e	ω_ex_e	ω_ey_e	B_e	α_e	γ_e	D_e	β_e	r_e	Trans.	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
B ¹Π	↳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
A ¹Σ⁺	↳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

ΔG(3/2) = 45.9.

Predissociation 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.

RKR 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].

D₁ = 4.8E-3; H₀ = -1.7E-5, H₁ = -5.6E-5.

ΔG(v+1/2), B_v, D_v, H_v have been determined up to v=14. The ΔG and B_v curve have maxima for v=9 and 3, respectively; ω_e ~ 235, ω_ex_e ~ -28, ω_ey_e ~ -4; B_e ~ 2.819, α_e ~ -0.078, γ_e ~ -0.026 and higher order constants.

Radiative 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.

Intensity 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.

All rotational constants are from v = 0,1,2 only.

See 8. H_v = 11.4E-8 - ...

Rot.-vibr. sp.

μ_el(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, g_J(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.

From 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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Haeffler, Hanstorp, et al., 1996
Haeffler, G.; Hanstorp, G.; Kiyan, I.; Klinkm|ller, A.E.; Ljungblad, U.; Pegg, D.J., Electron affinity of Li: A state-selective measurement, Phys. Rev. A, 1996, 53, 6, 4127-4131, https://doi.org/10.1103/PhysRevA.53.4127 . [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Sarkas, Hendricks, et al., 1994
Sarkas, H.W.; Hendricks, J.H.; Arnold, S.T.; Bowen, K.H., Photoelectron Spectroscopy of Lithium Hydride Anion, J. Chem. Phys., 1994, 100, 3, 1884, https://doi.org/10.1063/1.466540 . [all data]

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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Symbols used in this document:

EA Electron affinity

Δ_rG° Free energy of reaction at standard conditions

Δ_rH° Enthalpy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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EA	Electron affinity
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions