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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, 1976

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 DT+
X 2Sigmag+ 1ssigma 0 [(1445.410)] 1          


1Theoretical value Bishop, 1976.
2From D00(D2) and I.P.(D2); theoretical value D00= 2.69192 eV Bishop, 1974.
3Data for these two states are entirely theoretical Kroll, 1970.
4DeltaG(3/2) = 1512.1 Takezawa and Tanaka, 1975; from Rydberg series of D2 Takezawa and Tanaka, 1975. Corresponding theoretical values 1577.15, 1512.47 [adiabatic approximation Hunter, Yau, et al., 1974]. Higher vibrational levels [observed in photoionization Villarejo, 1968 and photoelectron Spohr and Puttkamer, 1967 spectra] and rotational levels, including quasi-bound levels, calculated by Hunter and Pritchard, 1967, Hunter, Yau, et al., 1974. Franck-Condon factors for photoionization of D2 from X 1Sigmag+ calculated by Halmann and Laulicht, 1965, Dunn, 1966 and measured by Spohr and Puttkamer, 1967, Villarejo, 1968.
5Extrapo1ated Cunningham and Dieke, 1950 from low members of the Rydberg series np3Pi(n=2...6) of D2. See also 4.
6Calculated from the Born-Oppenheimer potential function and the adiabatic corrections (scaled down for T2+) given by Bishop and Wetmore, 1973.
7Extrapolated Cunningham and Dieke, 1950 from low members of the Rydberg series np3Pi(n=2.. .5) of T2.


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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]

Kroll, 1970
Kroll, M., A prediction of the discrete electronic transition 2p«pi»u-3d«sigma»g of H2+, J. Mol. Spectrosc., 1970, 35, 436. [all data]

Takezawa and Tanaka, 1975
Takezawa, S.; Tanaka, Y., The absorption spectrum of D2 in the vacuum-uv region, Rydberg bands, no«sigma»1«SIGMA»u+<--X1«SIGMA»g+ and np«pi»1«pi»<--X1«SIGMA»g+ with n=4-6, and the ionization energy, J. Mol. Spectrosc., 1975, 54, 379. [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]

Villarejo, 1968
Villarejo, D., Measurement of threshold electrons in the photoionization of H2 and D2, J. Chem. Phys., 1968, 48, 4014. [all data]

Spohr and Puttkamer, 1967
Spohr, R.; Puttkamer, E.v., Energiemessung von Photoelektronen und Franck-Condon-Faktoren der Schwingungsubergange einiger Molekulionen, Z. Naturforsch., 1967, 22a, 705. [all data]

Hunter and Pritchard, 1967
Hunter, G.; Pritchard, H.O., Born-Oppenheimer separation for three-particle systems. III. Applications, J. Chem. Phys., 1967, 46, 2153. [all data]

Halmann and Laulicht, 1965
Halmann, M.; Laulicht, I., Isotope effects on vibrational transition probabilities. III. Ionization of isotopic H2, N2,,O2, NO, CO, and HCl molecules, J. Chem. Phys., 1965, 43, 1503. [all data]

Dunn, 1966
Dunn, G.H., Franck-Condon factors for the ionization of H2 and D2, J. Chem. Phys., 1966, 44, 2592. [all data]

Cunningham and Dieke, 1950
Cunningham; Dieke, Johns Hopkins University, Department of Physics, Rpt. NYO-692, 1950, 1. [all data]

Bishop and Wetmore, 1973
Bishop, D.M.; Wetmore, R.W., Vibrational spacings for H2+, D2+ and H2, Mol. Phys., 1973, 26, 145. [all data]


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