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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, 19876

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 HT+
X 2Sigmag+ 1ssigma 0 [(1809.234)] 1          


1Theoretica1 value Bishop, 1976.
2From D00(HD), I.P.(HD), and I.P.(H). A second dissociation limit corresponding to H + D+ is only 0.00370 eV higher. The theoretical value for D00(HD+)= 2.667679 eV Bishop, 1974, Bishop, 1976.
3DeltaG(3/2) = 1816.7 Takezawa and Tanaka, 1972, DeltaG(5/2) = 1723.7 Takezawa and Tanaka, 1972; from Rydberg series of HD Takezawa and Tanaka, 1972. Ab initio calculations Bishop, 1976 give DeltaG(1/2) = 1913.005 Bishop, 1976.
4All bound rotational and vibrational levels derived from the ab initio potential function in the adiabatic approximation are listed by Hunter, Yau, et al., 1974; see also Bishop and Wetmore, 1973. The rotational constants in the table are based on these calculated levels Hunter, Yau, et al., 1974 using v=0 and 1 only.
5Several lines of the 1-0, 2-1, 3-2 infrared bands have been observed and measured with high accuracy by Wing, Ruff, et al., 1976 but there are not enough lines to obtain "observed" values for the rotational constants. The lines show a splitting of 0.0010 cm-1 corresponding to the difference in spin splitting in the upper and lower state.


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

Bishop, 1976
Bishop, D.M., Accurate calculation of the infrared spectra of HD+, HT+, and DT+, Phys. Rev. Lett., 1976, 37, 8, 484-485. [all data]

Bishop, 1974
Bishop, D.M., Non-adiabatic calculations for H2+, HD+ and D2+, Mol. Phys., 1974, 28, 1397. [all data]

Takezawa and Tanaka, 1972
Takezawa, S.; Tanaka, Y., Absorption spectrum of HD in the vacuum-uv region. Rydberg states and ionization energy, J. Chem. Phys., 1972, 56, 6125. [all data]

Hunter, Yau, et al., 1974
Hunter, G.; Yau, A.W.; Pritchard, H.O., Rotation-vibration level energies of the hydrogen and deuterium molecule-ions, At. Data Nucl. Data Tables, 1974, 14, 11. [all data]

Bishop and Wetmore, 1973
Bishop, D.M.; Wetmore, R.W., Notes. Adiabatic vibrational energy spacings for HD+, J. Mol. Spectrosc., 1973, 46, 502-503. [all data]

Wing, Ruff, et al., 1976
Wing, W.H.; Ruff, G.A.; Lamb, W.E., Jr.; Spezeski, J.J., Observation of the infrared spectrum of the hydrogen molecular ion HD+, Phys. Rev. Lett., 1976, 36, 25, 1488-1491. [all data]


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