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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 November, 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 (205)Tl127I+
The following states are from the photoelectron spectrum Berkowitz, 1972 (vertical potentials).
B (37200)           
A (6500)           
X 0           


1Photoionization mass-spectrometry Berkowitz and Chupka, 1966; similar values are obtained from thermochemical data Barrow, 1960, by flame photometry Bulewicz, Phillips, et al., 1961, and by photofragment spectroscopy Kawasaki, Litvak, et al., 1977.
2Photoionization mass-spectrometry Berkowitz and Chupka, 1966 and photo-electron spectroscopy Berkowitz, 1972.
3Absorption cross sections Davidovits and Bellisio, 1969.
4DeltaG(1/2) = 143.0 cm-1 Brom and Franzen, 1971 in argon at 10 K.
5muel(v=0) = 4.61 D Tiemann, 1971, from Stark effect of rotation spectra Tiemann, 1971.
6Hfs constants.
7D00(TlI) + I.P.(Tl) - I.P.(TlI).


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

Berkowitz, 1972
Berkowitz, J., Photoelectron spectroscopy of high-temperature vapors. I. TlCl, TlBr, and TlI, J. Chem. Phys., 1972, 56, 2766. [all data]

Berkowitz and Chupka, 1966
Berkowitz, J.; Chupka, W.A., Photoionization of high-temperature vapors. I. The iodides of sodium, magnesium, and thallium, J. Chem. Phys., 1966, 45, 1287. [all data]

Barrow, 1960
Barrow, R.F., Dissociation energies of the gaseous monohalides of boron, aluminium, gallium, indium, and thallium, Trans. Faraday Soc., 1960, 56, 952. [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]

Kawasaki, Litvak, et al., 1977
Kawasaki, M.; Litvak, H.; Bersohn, R., Molecular beam photodissociation of TlI: bond energy and state symmetry, J. Chem. Phys., 1977, 66, 1434. [all data]

Davidovits and Bellisio, 1969
Davidovits, P.; Bellisio, J.A., Ultraviolet Absorption Cross Sections for the Thallium Halide and Silver Halide Vapors, J. Chem. Phys., 1969, 50, 8, 3560-3567. [all data]

Brom and Franzen, 1971
Brom, J.M., Jr.; Franzen, H.F., Infrared spectra and structure of matrix isolated thallous halides, J. Chem. Phys., 1971, 54, 2874. [all data]

Tiemann, 1971
Tiemann, E., Elektrisches Dipolmoment von TlBr und TlJ, Z. Naturforsch. A, 1971, 26, 1809. [all data]


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