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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)TlD
C 1Pi(1)  DeltaG(3/2) = 57.56   B2=0.820 B1=0.973   D2=16E-4 D1=11E-4  r1=2.947 D larrow X 1 R nu(1-0)=23823.69 Z
Larsson and Neuhaus, 1966
A 3Pi0+ (0+) (17717) [604.50] Z 2 3  [2.380] 3 4 5  [1.14E-4] 6  [1.8845] A larrow X R 17590.21 Z
missing citation
X 1Sigma+ 0 987.7 Z 12.04 0.1 2.419 0.057 .002 0.60E-4  1.8692  


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


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

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]

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]

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

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]

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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