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Lithium fluoride

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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
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 7Li19F
K 3ppi 2Pi 510700 1420 1         K larrow X 510900
Radler, Sonntag, et al., 1976
J 3sigma 2Sigma 502200 1400 1         J larrow X 502500
Radler, Sonntag, et al., 1976
I 2ppi 2Pi 477500 1240 1         I larrow X 477600
Radler, Sonntag, et al., 1976
H 2sigma 2Sigma 458600 (1000) 1         H larrow X 458600
Radler, Sonntag, et al., 1976
Peaks in the electron energy loss spectrum at 6.6, 8.7, 10.9, 62.0 eV.
Geiger and Pfeiffer, 1968
Ab initio studies of the lowest 1Sigma states (including the ground state), curve crossings Kahn and Hay, 1974 Botter, Kooter, et al., 1975 Yardley and Balint-Kurti, 1976.
X 1Sigma+ 0 910.34 2 Z 7.929 2  1.3452576 0.0202868 3  1.1754E-5 -0.0124E-5 1.563864 4  
Klemperer, Norris, et al., 1960; Vidale, 1960; Vasilevskii and Baikov, 1961
Rotation sp.
Wharton, Klemperer, et al., 1963; Veazey and Gordy, 1965; Pearson and Gordy, 1969; Cupp, Smith, et al., 1973
Mol. beam rf electric reson. 5
Wharton, Klemperer, et al., 1963; Hebert, Lovas, et al., 1968; Mariella, Herschbach, et al., 1973; Hebert and Hollowell, 1976
Mol. beam magn. reson. 6
Mehran, Brooks, et al., 1966


1First members of two Rydberg series converging to the Li is ionization limit of LiF at 65.5 eV (528300 cm-1); vibrational numbering not established.
2From the infrared spectrum [constants corresponding to the J numbering "Morig - 2" in table III of Vidale, 1960]. In good agreement with constants calculated from the microwave results: we = 910.25, wexe = 8.10.
3+0.0001558(v+1/2)2 - 3.5E-7(v+1/2)3.
4Rotation-vibr. Sp. 8
5Dipole moment of 7LiF: muel[D] = 6.2839 + 0.08153(v+1/2) + 0.000445(v+1/2)2,v = 0,1,2 Hebert and Hollowell, 1976; see also Wharton, Klemperer, et al., 1963, Hebert, Lovas, et al., 1968, Mariella, Herschbach, et al., 1973. For electric quadrupole and other hyperfine coupling constants see Cupp, Smith, et al., 1973, Hebert and Hollowell, 1976. Earlier electric resonance work in Swartz and Trischka, 1952, Braunstein and Trischka, 1955, Kastner, Russell, et al., 1955, Moran and Trischka, 1961 and Russell, 1958 who found gJ(7LiF)= +0.0642 muN from the Zeeman splitting of the hyperfine structure; see also 6.
6gJ(7LiF) = (+)0.0737 muN by the magnetic resonance method Mehran, Brooks, et al., 1966; see also Russell, 1958. Li NMR spectrum Kusch, 1949, Kusch, 1959.
7Thermochemical value Pugh and Barrow, 1958, Brewer and Brackett, 1961, Bulewicz, Phillips, et al., 1961, Hildenbrand, Hall, et al., 1964.
8For IR frequencies in inert gas matrices see Linevsky, 1961, Snelson and Pitzer, 1963, Schlick and Schnepp, 1964, Snelson, 1967. The lifetime of the lowest vibrationally excited level of 6LiF. tau(v=1) = 14.3 ms, was determined by Bedding and Moran, 1974 using the molecular beam electric resonance method.


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.

Radler, Sonntag, et al., 1976
Radler, K.; Sonntag, B.; Chang, T.C.; Schwarz, W.H.E., Experimental and theoretical investigation of the Li 1s spectra of molecular lithium halides, Chem. Phys., 1976, 13, 363. [all data]

Geiger and Pfeiffer, 1968
Geiger, J.; Pfeiffer, H.-C., Untersuchung der Anregung innerer Elektronen von Alkalihalogenidmolekulen im Energieverlustspektrum von 25 keV-Elektronen, Z. Phys., 1968, 208, 105. [all data]

Kahn and Hay, 1974
Kahn, L.R.; Hay, P.J., Theoretical study of curve crossing: ab initio calculations on the four lowest 1«SIGMA»+ states of LiF, J. Chem. Phys., 1974, 61, 3530. [all data]

Botter, Kooter, et al., 1975
Botter, B.J.; Kooter, J.A.; Mulder, J.J.C., Ab-initio calculations of the covalent-ionic curve crossing in LiF, Chem. Phys. Lett., 1975, 33, 532. [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]

Klemperer, Norris, et al., 1960
Klemperer, W.; Norris, W.G.; Buchler, A.; Emslie, A.G., Infrared spectra of lithium halide monomers, J. Chem. Phys., 1960, 33, 1534. [all data]

Vidale, 1960
Vidale, G.L., The infrared spectrum of the gaseous lithium fluoride (LiF) molecule, J. Phys. Chem., 1960, 64, 314. [all data]

Vasilevskii and Baikov, 1961
Vasilevskii, K.P.; Baikov, V.I., The infrared spectrum of lithium vapor, Opt. Spectrosc. Engl. Transl., 1961, 11, 21, In original 41. [all data]

Wharton, Klemperer, et al., 1963
Wharton, L.; Klemperer, W.; Gold, L.P.; Strauch, R.; Gallagher, J.J.; Derr, V.E., Microwave spectrum, spectroscopic constants, and electric dipole moment of Li6F19, J. Chem. Phys., 1963, 38, 1203. [all data]

Veazey and Gordy, 1965
Veazey, S.E.; Gordy, W., Millimeter-wave molecular-beam spectroscopy: alkali fluorides, Phys. Rev. A: Gen. Phys., 1965, 138, 1303. [all data]

Pearson and Gordy, 1969
Pearson, E.F.; Gordy, W., Millimeter- and submillimeter-wave spectra and molecular constants of LiF and LiCl, Phys. Rev., 1969, 177, 52. [all data]

Cupp, Smith, et al., 1973
Cupp, R.E.; Smith, W.T.; Contini, D.A.; Woods, D.; Gallagher, J.J., Partial resolution of 6Li19F rotational transition, Phys. Lett. A, 1973, 44, 305. [all data]

Hebert, Lovas, et al., 1968
Hebert, A.J.; Lovas, F.J.; Melendres, C.A.; Hollowell, C.D.; Story, T.L., Jr.; Street, K., Jr., Dipole moments of some alkali halide molecules by the molecular beam electric resonance method, J. Chem. Phys., 1968, 48, 2824. [all data]

Mariella, Herschbach, et al., 1973
Mariella, R.P., Jr.; Herschbach, D.R.; Klemperer, W., Molecular beam electric resonance spectra of reaction products: vibrational energy of LiF from Li+SF6, J. Chem. Phys., 1973, 58, 3785. [all data]

Hebert and Hollowell, 1976
Hebert, A.J.; Hollowell, C.D., The radiofrequency spectra of LiF by the molecular beam electric resonance method, J. Chem. Phys., 1976, 65, 4327. [all data]

Mehran, Brooks, et al., 1966
Mehran, F.; Brooks, R.A.; Ramsey, N.F., Rotational magnetic moments of alkali-halide molecules, Phys. Rev., 1966, 141, 93. [all data]

Swartz and Trischka, 1952
Swartz, J.C.; Trischka, J.W., Radiofrequency spectra of Li6F19 by the molecular beam electric resonance method, Phys. Rev., 1952, 88, 1085. [all data]

Braunstein and Trischka, 1955
Braunstein, R.; Trischka, J.W., Molecular constants and nuclear-molecular interactions of Li7F19 by the molecular beam electric resonance method, Phys. Rev., 1955, 98, 1092. [all data]

Kastner, Russell, et al., 1955
Kastner, S.O.; Russell, A.M.; Trischka, J.W., Variation with vibration of the fluorine spin-rotation interaction in Li6F, J. Chem. Phys., 1955, 23, 1730. [all data]

Moran and Trischka, 1961
Moran, T.I.; Trischka, J.W., New determinations of the vibrational constants of Li-Li6F and Li6Cl35 by the molecular beam electric resonance method, J. Chem. Phys., 1961, 34, 923. [all data]

Russell, 1958
Russell, A.M., Magnetic moments due to rotation in Li6F and Li7F, Phys. Rev., 1958, 111, 1558. [all data]

Kusch, 1949
Kusch, P., On the nuclear electric quadrupole moment of Li6, Phys. Rev., 1949, 75, 887. [all data]

Kusch, 1959
Kusch, P., Nuclear reorientation spectrum of Li7 in the gaseous monomers and dimers of the lithium halides, J. Chem. Phys., 1959, 30, 52. [all data]

Pugh and Barrow, 1958
Pugh, A.C.P.; Barrow, R.F., The heats of sublimation of inorganic substances. Part 5. The alkali metal fluorides, Trans. Faraday Soc., 1958, 54, 671. [all data]

Brewer and Brackett, 1961
Brewer, L.; Brackett, E., The dissociation energies of gaseous alkali halides, Chem. Rev., 1961, 61, 425. [all data]

Bulewicz, Phillips, et al., 1961
Bulewicz, E.M.; Phillips, L.F.; Sugden, T.M., Determination of dissociation constants and heats of formation of simple molecules by flame photometry. Part 8. Stabilities of the gaseous diatomic halides of certain metals, Trans. Faraday Soc., 1961, 57, 921. [all data]

Hildenbrand, Hall, et al., 1964
Hildenbrand, D.L.; Hall, W.F.; Ju, F.; Potter, N.D., Vapor pressures and vapor thermodynamic properties of some lithium and magnesium halides, J. Chem. Phys., 1964, 40, 2882. [all data]

Linevsky, 1961
Linevsky, M.J., Infrared spectrum of lithium fluoride monomer by matrix isolation, J. Chem. Phys., 1961, 34, 587. [all data]

Snelson and Pitzer, 1963
Snelson, A.; Pitzer, K.S., Infrared spectra by matrix isolation of lithium fluoride, lithium chloride and sodium fluoride, J. Phys. Chem., 1963, 67, 882. [all data]

Schlick and Schnepp, 1964
Schlick, S.; Schnepp, O., Infrared spectra of the lithium halide monomers and dimers in inert matrices at low temperature, J. Chem. Phys., 1964, 41, 463. [all data]

Snelson, 1967
Snelson, A., Infrared spectrum of LiF, Li2F2, and Li3F3 by matrix isolation, J. Chem. Phys., 1967, 46, 3652. [all data]

Bedding and Moran, 1974
Bedding, D.R.; Moran, T.I., Vibrational-state lifetime of 6LiF, Phys. Rev. A: Gen. Phys., 1974, 9, 2324. [all data]


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