Home Symbol which looks like a small house Up Solid circle with an upward pointer in it


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 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)Tl(35)Cl+
The following states are from the photoelectron spectrum Berkowitz, 1972, using vertical potentials for A and B and the adiabatic potential of X. The 2Pi peak is very broad and has a vertical potential which is 0.49 eV higher than that of A 2Sigma.
B 2Sigma (33800)           
A 2Sigma (1600)           
X 2Pi 0           


1Photoionization mass-spectrometry Berkowitz and Walter, 1968; good agreement with thermochemical and spectroscopic values Barrow, 1960, Barrow, 1960, 2, electron impact mass-spectrometry Khvostenko and Sultanov, 1965, and flame photometry Bulewicz, Phillips, et al., 1961.
2Photoionization value Berkowitz and Walter, 1968. As for TlBr, this adiabatic potential corresponds to the second rather than first vertical potential observed by photoelectron spectroscopy Berkowitz, 1972.
3Absorption cross sections Davidovits and Bellisio, 1969.
4Vibrational constants of Miescher, 1941 whose measurements at higher dispersion are more extensive than those of Howell and Coulson, 1938. Rotational analyses Barrow, 1957 give DeltaG'(1/2) = 201.60 Barrow, 1957, DeltaG"(1/2) = 281.88 Barrow, 1957.
5omegaeze = -0.115.
6Predissociation for v' geq 4; see Miescher, 1941.
7From De Wijn, 1965 who gives rotational constants for all four TlCl isotopes. See also Lovas and Tiemann, 1974.
8IR and Raman spectra in argon and krypton matrices.
9muel = 4.5153 + 0.05527(v+1/2) + 0.000078(v+1/2)2 D Ley and Schauer, 1972; from Ley and Schauer, 1972 who give also hfs constants and magnetic parameters for v = 0...3.
10D00(TlCl) + I.P.(Tl) - I.P.(TlCl).


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.

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 Walter, 1968
Berkowitz, J.; Walter, T.A., Photoionization of high-temperature vapors. IV.TIF, TICI, and TIBr, J. Chem. Phys., 1968, 49, 1184. [all data]

Barrow, 1960
Barrow, R.F., The heat of sublimation and energy of dissociation of thallous chloride, Proc. Phys. Soc. London, 1960, 75, 933. [all data]

Barrow, 1960, 2
Barrow, R.F., Dissociation energies of the gaseous monohalides of boron, aluminium, gallium, indium, and thallium, Trans. Faraday Soc., 1960, 56, 952. [all data]

Khvostenko and Sultanov, 1965
Khvostenko, V.I.; Sultanov, A.Sh., Ionisation of thallium(I) chloride, bromide, and iodide molecules by electron bombardment, Russ. J. Phys. Chem. Engl. Transl., 1965, 39, 252, In original 475. [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]

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]

Miescher, 1941
Miescher, E., Bandenspektren von thalliumchlorid, Helv. Phys. Acta, 1941, 14, 148. [all data]

Howell and Coulson, 1938
Howell, H.G.; Coulson, N., The spectrum of thallium chloride, Proc. R. Soc. London A, 1938, 166, 238. [all data]

Barrow, 1957
Barrow, R.F., On the rotational analysis of bands of the A3«PI»0+-X1«SIGMA»+ system of TlCl, Proc. Phys. Soc. London Sect. A, 1957, 70, 622. [all data]

De Wijn, 1965
De Wijn, H.W., Two-quantum transitions in the microwave rotational spectra of thallium mono-chloride, Physica (Amsterdam), 1965, 31, 1557. [all data]

Lovas and Tiemann, 1974
Lovas, F.J.; Tiemann, E., Microwave spectral tables. I. Diatomic molecules, J. Phys. Chem. Ref. Data, 1974, 3, 609. [all data]

Ley and Schauer, 1972
Ley, R.; Schauer, W., Molekulstrahl-Resonanz-Messungen von Hyperfeinstruktur, Zeeman und Stark-Effekt an TlCl-Isotopen in verschiedenen Schwingungszustanden, Z. Naturforsch. A, 1972, 27, 77. [all data]


Go To: Top, Constants of diatomic molecules, References