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Krypton dimer

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 April, 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 (84)Kr2
Several emission continua in the near infrared, visible and ultraviolet; interpretation doubtful.
Herman and Herman, 1962; Birot, Brunet, et al., 1975
Four unclassified band systems, 92530 - 94200 cm-1; the upper states are probably derived from the configuration 4p6 1S + 4p5 (2P3/2) 5p.
Tanaka, Yoshino, et al., 1973
D (1u) (86000) 1          D lrarrow X 
missing citation
C (0u+) 85522.0 43.31 H 1.74 2        C larrow X V 85531.5 H
missing citation
Additional unclassified absorption bands shortward of the first resonance line (upper state 5s[3/2]1u) at 1236 Å (80918 cm-1); 80927 - 81001 cm-1.
Tanaka, Yoshino, et al., 1973
B (0u+) (80006) [80.8] 3 H 4         B larrow X V 80035 3 H
missing citation
A (1u) (79613) [67.3] 3 H 5         A larrow X 6 V 79635 3 H
missing citation
           A,B rarrow X 7 
missing citation
X 1Sigmag+ 0 24.18 H 1.34 8 .022      4.03 9  


1Probably a repulsive state; several diffuse bands shortward of the second resonance line (upper state 5s'[1/2]1u) at 1165 Å (85848 cm-1).
2Band system converging to 1S + 5s'[3/2]1u; v"=0...9, v'=0...5.
3The v' numbering assumes that the lowest observed level has v' = 0 which may, however, not be the case.
4Band system converging to 1S + 5s[3/2]1u; v"=0...9, v'=(0...12) 3 .
5Band system converging to 1S + 5s'[3/2]2u; v"=1...7, v'=(0...5) 3 .
6A fairly strong diffuse R shaded band (called "spectral demarcation") at 79923 cm-1 is considered to belong to the same electronic transition Tanaka, Yoshino, et al., 1973.
7The emission is attributed to transitions from the lowest excited states A 3Sigmau+(1u) and B 1Sigmau+(0u+) to the repulsive part of the ground state potential; for a detailed discussion of the analogous spectrum of Xe2 see Mulliken, 1970. The "second continuum" was recently observed in emission from high-pressure krypton excited by high-current short-duration electron bursts from a Febetron source Koehler, Ferderber, et al., 1975 and was found to be characterized by three radiative decay constants of 9, 32, 350 ns. Similar excitation Oka, Rao, et al., 1974, produces "long-lived" (tau = 353 ns Oka, Rao, et al., 1974) molecular species which absorb at 10100, 10160, 10250, 10350 cm-1. The 1470 Å emission was also observed from Kr2 in a neon matrix excited by alpha particles Gedanken, Raz, et al., 1973.
8Vibrational levels observed to v=9.
9From viscosity data, virial coefficients Gough, Smith, et al., 1974 and collision cross sections Buck, Dondi, et al., 1973. More recently, Barker, Watts, et al., 1974 have derived re = 4.007 Angstroms Barker, Watts, et al., 1974 and De = 0.0174 eV Barker, Watts, et al., 1974 from a combination of all available data; see also Nain, Aziz, et al., 1976.
10From the absorption spectrum Tanaka, Yoshino, et al., 1973. Various other methods, reviewed in Tanaka, Yoshino, et al., 1973, agree well with the spectroscopic value; see also 9.
11From photoionization studies Ng, Trevor, et al., 1977; see also the earlier work of Huffman and Katayama, 1966, Samson and Cairns, 1966.
12D00(Kr2) + I.P.(Kr) - I.P.(Kr2). From elastic scattering of Kr+ by Kr Mittman and Weise, 1974 obtain De = 1.21 eV Mittman and Weise, 1974.


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

Herman and Herman, 1962
Herman, L.; Herman, R., Stark effect broadening of the krypton lines and emission of the Kr2+ molecule, Nature (London), 1962, 195, 1086. [all data]

Birot, Brunet, et al., 1975
Birot, A.; Brunet, H.; Galy, J.; Millet, P.; Teyssier, J.L., Continuous emissions of argon and krypton in the near ultraviolet, J. Chem. Phys., 1975, 63, 1469. [all data]

Tanaka, Yoshino, et al., 1973
Tanaka, Y.; Yoshino, K.; Freeman, D.E., Vacuum ultraviolet absorption spectra of the van der Waals molecules Kr2 and ArKr, J. Chem. Phys., 1973, 59, 5160. [all data]

Mulliken, 1970
Mulliken, R.S., Potential curves of diatomic rare-gas molecules and their ions, with particular reference to Xe2, J. Chem. Phys., 1970, 52, 5170. [all data]

Koehler, Ferderber, et al., 1975
Koehler, H.A.; Ferderber, L.J.; Redhead, D.L.; Ebert, P.J., Vacuum-ultraviolet emission from high-pressure krypton, Phys. Rev. A: Gen. Phys., 1975, 12, 968. [all data]

Oka, Rao, et al., 1974
Oka, T.; Rao, K.V.S.R.; Redpath, J.L.; Firestone, R.F., Mechanism for decay and spontaneous radiative decay constants of the lowest-lying attractive excited states of Ne2, Ar2, and Kr2, J. Chem. Phys., 1974, 61, 4740. [all data]

Gedanken, Raz, et al., 1973
Gedanken, A.; Raz, B.; Jortner, J., Emission spectra of homonuclear diatomic rare gas molecules in solid neon, J. Chem. Phys., 1973, 59, 1630. [all data]

Gough, Smith, et al., 1974
Gough, D.W.; Smith, E.B.; Maitland, G.C., The pair potential energy function for krypton, Mol. Phys., 1974, 27, 867. [all data]

Buck, Dondi, et al., 1973
Buck, U.; Dondi, M.G.; Valbusa, U.; Klein, M.L.; Scoles, G., Determination of the interatomic potential of krypton, Phys. Rev. A: Gen. Phys., 1973, 8, 2409. [all data]

Barker, Watts, et al., 1974
Barker, J.A.; Watts, R.O.; Lee, J.K.; Schafer, T.P.; Lee, Y.T., Interatomic potentials for krypton and xenon, J. Chem. Phys., 1974, 61, 3081. [all data]

Nain, Aziz, et al., 1976
Nain, V.P.S.; Aziz, R.A.; Jain, P.C.; Saxena, S.C., Interatomic potentials and transport properties for neon, argon, and krypton, J. Chem. Phys., 1976, 65, 3242. [all data]

Ng, Trevor, et al., 1977
Ng, C.Y.; Trevor, D.J.; Mahan, B.H.; Lee, Y.T., Photoionization studies of the Kr2 and Ar2 van der Waals molecules, J. Chem. Phys., 1977, 66, 446-449. [all data]

Huffman and Katayama, 1966
Huffman, R.E.; Katayama, D.H., Photoionization study of diatomic-ion formation in argon, krypton, and xenon, J. Chem. Phys., 1966, 45, 138. [all data]

Samson and Cairns, 1966
Samson, J.A.R.; Cairns, R.B., Ionization potential of molecular xenon and krypton, J. Opt. Soc. Am., 1966, 56, 1140. [all data]

Mittman and Weise, 1974
Mittman, H.U.; Weise, H.P., Scattering of Ions V. Elastic Scattering of the Symmetric Rare Gas Ion - Rare Gas Atom Systems, Z. Naturforsch., 1974, A29, 400. [all data]


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