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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)TlH
Absorption continua at 22720, 23590, 23920, 24550, 24930 cm-1.
Neuhaus and Muld, 1959
D 3Pi2 (2) [24344.3]    [1.53] 1   [35E-4]  [3.31] C larrow X R 23654.6 Z
Larsson and Neuhaus, 1963
C 1Pi (1) (24181) [98.05] Z 2  [2.027] 3 4  [27E-4] 5  [2.880] D larrow X R 23556.25 Z
missing citation
B 3Pi1 (1)Unstable.
A 3Pi0+ (0+) (17723) [759.1] Z 6 7  [4.617] 7 8 9  [5.68E-4] 10  [1.9081] A lrarrow X R 17519.9 Z
missing citation; Neuhaus and Muld, 1959
X 1Sigma+ 0 1390.7 Z 22.7  4.806 11 0.154 4.4E-3 [2.54E-4]  1.8702  


1This level interacts with v=1 of C 1Pi Larsson and Neuhaus, 1963.
2DeltaG(3/2) = 56.2.
3B0+ - B0- = +0.006.
4B1 = 1.84, B2 = 0.7.
5D1 = 60E-4.
6DeltaG(3/2)= 474.9, DeltaG(5/2)= 393.0, DeltaG(7/2)= 402.2, DeltaG(9/2)= 416.0, DeltaG(11/2)= 426.1.
7Anomalous potential curve, see Ginter and Battino, 1965, Larsson and Neuhaus, 1966.
8B1= 3.916, B2= 3.201, B3= 2.981, B4= 2.856, B5= 2.780, B6= 2.692.
9Lines become increasingly diffuse with increasing rotation.
10For higher Dv values see Grundstrom and Valberg, 1938, Neuhaus and Muld, 1959.
11RKR potential curve Ginter and Battino, 1965.
12From the highest observed level in C 1Pi Larsson and Neuhaus, 1963; this state dissociates to 2P3/2 + 2S. Flame photometry Bulewicz and Sugden, 1958 gives 1.91 eV.
13From the value for TlH.
14v'=0 not observed, possibly because of predissociation by the repulsive 3Pi1 state; see Larsson and Neuhaus, 1966.
15DeltaG(3/2) = 439.13, DeltaG(5/2)= 314.61, DeltaG(7/2)= 279.65, DeltaG(9/2)= 281.23, DeltaG(11/2)= 288.14.
16B1= 2.144, B2= 1.842, B3= 1.614, B4= 1.515, B5= 1.47, B6= 1.43.


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

Neuhaus and Muld, 1959
Neuhaus, H.; Muld, V., Das Bandenspektrum des Thalliumdeutrids, Z. Phys., 1959, 153, 412. [all data]

Larsson and Neuhaus, 1963
Larsson, T.; Neuhaus, H., On the band spectrum of TlH, Ark. Fys., 1963, 23, 461. [all data]

Ginter and Battino, 1965
Ginter, M.L.; Battino, R., On the calculation of potential curves by the Rydberg-Klein-Rees method. I. Experimental limitations, extrapolation procedures, and applications to the third-group hydrides, J. Chem. Phys., 1965, 42, 3222. [all data]

Larsson and Neuhaus, 1966
Larsson, T.; Neuhaus, H., On the perturbations in the spectra of TlH and TlD, Ark. Fys., 1966, 31, 299. [all data]

Grundstrom and Valberg, 1938
Grundstrom, B.; Valberg, P., Das bandenspektrum des thalliumhydrids. I., Z. Phys., 1938, 108, 326. [all data]

Bulewicz and Sugden, 1958
Bulewicz, E.M.; Sugden, T.M., Determination of the dissociation constants and heats of formation of molecules by flame photometry. Part 4. The stability of GaOH, InOH, and TlH, Trans. Faraday Soc., 1958, 54, 830. [all data]


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