Constants of diatomic molecules

Go To: Top, References, Notes

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 September, 1976

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 11B2
A 3Sigmau- 30573.4 937.4 Z 2.6  1.160 0.011    1.625 A lrarrow X R 30518.10 Z
missing citation; Nicholls, Fraser, et al., 1959; Graham and Weltner, 1976
X 3Sigmag- 0 1051.3 Z 9.35  1.212 0.014    1.590  


1Thermochemical value (mass-spectrom.); from Verhaegen and Drowart, 1962, but using the higher value from Stull and Prophet, 1971 for the heat of sublimation of boron.
2Experimental evidence Graham and Weltner, 1976 supports a 3Sigma ground state; theoretical calculations Bender and Davidson, 1967 predict a 5Sigmau- state at approximately 1100 cm-1 below the lowest state of 3Sigmag- symmetry.


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.

Nicholls, Fraser, et al., 1959
Nicholls, R.W.; Fraser, P.A.; Jarmain, W.R., Transition probability parameters of molecular spectra arising from combustion processes, Combust. Flame, 1959, 3, 13. [all data]

Graham and Weltner, 1976
Graham; Weltner, Private communication cited in Huber and Herzberg, 1979, 1976, 65. [all data]

Verhaegen and Drowart, 1962
Verhaegen, G.; Drowart, J., Mass spectrometric determination of the heat of sublimation of boron and of the dissociation energy of B2, J. Chem. Phys., 1962, 37, 1367. [all data]

Stull and Prophet, 1971
Stull, D.R.; Prophet, H., JANAF Thermochemical Tables. Second Edition, Office of SRD (NSRDS-NBS 37), Washington, D.C., 1971, 0. [all data]

Bender and Davidson, 1967
Bender, C.F.; Davidson, E.R., Electronic structure of the B2 molecule, J. Chem. Phys., 1967, 46, 3313. [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]


Go To: Top, Constants of diatomic molecules, References