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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 April, 1978

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 4He20Ne+
RKR potential curves Dabrowski and Herzberg, 1979, theoretical potential functions Sidis and Lefebvre-Brion, 1971.
B 2Sigma+ (30233) 152.649 Z 21.718 1 1.005 0.72116 2 0.08978 -0.00348 [0.855E-4] 3  2.6475 2 B rarrow X R 
missing citation; Fache, 1963; missing citation; missing citation
A2 2Pi1/2 (6649) [129.69] Z   [0.86571] 4 h  [1.592E-4] 3  2.3186 B rarrow A2 R 23590.23 Z
missing citation; Fache, 1963; Tanaka, Yoshino, et al., 1975; missing citation
A1 2Pi3/2Not yet observed.
X 2Sigma+ 0 1308.3 5 84.8 1.5 (2.991) 6 0.191 -0.0038 D6=2.098E-4 3  (1.3)  


1D0 = 292.8 Dabrowski and Herzberg, 1979, De = 364.0 cm-1 Dabrowski and Herzberg, 1979 confirming the less precise value from elastic scattering data [He+ + Ne, see Weise, 1973].
2No spin doubling observed. A hfs splitting of ~ 0.30 cm-1 occurs in the spectrum of 3HeNe+ Dabrowski and Herzberg, 1979.
3For other Dv and higher order constants see Dabrowski and Herzberg, 1979.
4Very large Omega-type doubling. Rotational structure similar to that of a 2Sigma- state with gamma0 = 0.30470.
5Only v"=6,...9 observed because of Franck-Condon factors; DeltaG"(13/2,...) = 341.59, 233.42, 146.27. Vibrational numbering established by the study of the spectrum of 3HeNe+ Dabrowski and Herzberg, 1979; see also Henderson, Matsen, et al., 1965.
6See 5; B6= 1.58983, B7= 1.35755, B8= 1.09037, B9= 0.8431. Large spin splitting. gamma6 = 0.82985. For other gammav and higher order constants, see Dabrowski and Herzberg, 1979.
7Extrapololated to v=0 from the lowest observed ground state level (v=6). The more accurately known D60 = 882.5 cm-1 is based on a short extrapolation of the vibrational levels in B 2Sigma+.
8B1 = 0.71658.


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

Dabrowski and Herzberg, 1979
Dabrowski; Herzberg, To be published cited in Huber and Herzberg, 1979, 1979, 303. [all data]

Sidis and Lefebvre-Brion, 1971
Sidis, V.; Lefebvre-Brion, H., A `quasi-diabatic' representation for inelastic collisions. Application to the scattering of He+ by Ne, J. Phys. B:, 1971, 4, 1040. [all data]

Fache, 1963
Fache, J., Spectre d'emission de He-Ne, Compt. Rend., 1963, 256, 2145. [all data]

Tanaka, Yoshino, et al., 1975
Tanaka, Y.; Yoshino, K.; Freeman, D.E., Emission spectra of heteronuclear diatomic rare gas positive ions, J. Chem. Phys., 1975, 62, 4484. [all data]

Weise, 1973
Weise, H.-P., Elastic scattering of ions, Ber. Bunsen-Ges. Phys. Chem., 1973, 77, 578. [all data]

Henderson, Matsen, et al., 1965
Henderson, W.R.; Matsen, F.A.; Robertson, W.W., Spectroscopic investigation of the helium-neon molecule, J. Chem. Phys., 1965, 43, 1290. [all data]

Huber and Herzberg, 1979
Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Company, New York, 1979, 716. [all data]


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