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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 (7)Li40Ar
B 2SigmaUnstable except for a small van der Waals minimum. 1
A 2Pi (14150) 2         3.08 3 A rarrow X 
Scheps, Ottinger, et al., 1975
X 2Sigma+ 0 4         4.78 5  


1See the semiempirical calculations of Baylis, 1969.
2Attractive potential, De = 800 cm-1. 3
3Morse potential parameters (average of two suggested values) from the analysis of the far-wing fluorescence spectrum longward of the Li resonance line at 14904 cm-1 Scheps, Ottinger, et al., 1975,. See also Scheps and Gallagher, 1976.
4Unstable except for a small van der Waals minimum. 6
5From differential Klingbeil, 1973, and total Ury and Wharton, 1972, scattering cross sections.
6See the potential energy curves in Ury and Wharton, 1972, Klingbeil, 1973, Scheps, Ottinger, et al., 1975.
7From Li+-off-Ar differential scattering measurements Bottner, Dimpfl, et al., 1975.


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

Scheps, Ottinger, et al., 1975
Scheps, R.; Ottinger, Ch.; York, G.; Gallagher, A., Continuum spectra and potentials of Li-noble gas molecules, J. Chem. Phys., 1975, 63, 2581. [all data]

Baylis, 1969
Baylis, W.E., Semiempirical, pseudopotential calculation of alkali-noble-gas interatomic potentials, J. Chem. Phys., 1969, 51, 2665. [all data]

Scheps and Gallagher, 1976
Scheps, R.; Gallagher, A., Teratomic recombination in alkali metal-noble gas vapors, J. Chem. Phys., 1976, 65, 859. [all data]

Klingbeil, 1973
Klingbeil, R., Determination of interatomic potentials by the inversion of elastic differential cross section data. III. 7Li-Ar, J. Chem. Phys., 1973, 59, 797. [all data]

Ury and Wharton, 1972
Ury, G.B.; Wharton, L., Absolute total scattering cross sections of 7Li-Ar, J. Chem. Phys., 1972, 56, 5832. [all data]

Bottner, Dimpfl, et al., 1975
Bottner, E.; Dimpfl, W.L.; Ross, U.; Toennies, J.P., Differential cross section measurements of rainbow structure in Li+-Ar, Kr and Xe, Chem. Phys. Lett., 1975, 32, 197. [all data]


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