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DT


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, 1976

Symbols used in the table of constants
SymbolMeaning
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 DT
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
a 3Sigmag+ 2ssigma (95961.8) 1          (a-X) (95404.6) 2
C 1Piu 2ppi (100098.4) 1          (C-X) (99470.0) 2
B 1Sigmau+ 2psigma (91696.7) 1          (B-X) (90724.9) 2
X 1Sigmag+ 1ssigma2 0 2845.52 3 51.386 3  25.395 3 0.8221 3  0.00809 4  (0.74142)  
Jones, 1949; Cashion, 1966

Notes

1From the Te values of H2 and D2 assuming that the electronic isotope shift is proportional to (1-muH2/muDT)
2From Te and the zero-point energy calculated by Kolos and Wolniewicz, 1968.
3Calculated by Cashion, 1966 from the potential function of Kolos and Wolniewicz, 1965 and based on v=0...3 only. omegaeye = +0.336, gammae = +0.0087. Y00 = 3.4. Slightly different numbers were obtained by Jones, 1949 from the constants of H2 by using isotope relations.
4Ca1culated by Jones, 1949 from the constants of H2 using isotope relations; betae = - 0.000114.
5D00= 36881.1 cm-1 Kolos and Wolniewicz, 1968, 2, calculated from ab initio potential function Kolos and Wolniewicz, 1968, 2; non- adiabatic corrections which are certainly less than + 0.2 cm-1 and Lamb shift corrections (~ 0.2 cm-1) are not included. No observed value is available yet.
6From the theoretical D00 (DT) and D00 (DT+) values and I.P.(D).

References

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.

Jones, 1949
Jones, W.M., Thermodynamic functions for tritium deuteride. The dissociation of tritium deuteride. Equilibria among the isotopic hydrogen molecules, J. Chem. Phys., 1949, 17, 11, 1062-1064. [all data]

Cashion, 1966
Cashion, J.K., Properties of the 1«SIGMA»g+ state of H2 calculated from an accurate adiabatic potential, J. Chem. Phys., 1966, 45, 1037. [all data]

Kolos and Wolniewicz, 1968
Kolos, W.; Wolniewicz, L., Vibrational and rotational energies of the B1«SIGMA»u+, C1«PI»u, C1«PI»u, and a3«SIGMA»g+ states of the hydrogen molecule, J. Chem. Phys., 1968, 48, 3672. [all data]

Kolos and Wolniewicz, 1965
Kolos, W.; Wolniewicz, L., Potential-energy curves for the X1«SIGMA»g+, b3«SIGMA»u+, and C1«PI»u states of the hydrogen molecule, J. Chem. Phys., 1965, 43, 2429. [all data]

Kolos and Wolniewicz, 1968, 2
Kolos, W.; Wolniewicz, L., Improved theoretical ground-state energy of the hydrogen molecule, J. Chem. Phys., 1968, 49, 404. [all data]


Notes

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