Krypton dimer
- Formula: Kr2
- Molecular weight: 167.596
- IUPAC Standard InChI: InChI=1S/Kr2/c1-2
- IUPAC Standard InChIKey: HMVOOBFEYNUSHK-UHFFFAOYSA-N
- CAS Registry Number: 12596-40-6
- Chemical structure:
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Gas phase ion energetics data
Go To: Top, Constants of diatomic molecules, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 12.865 ± 0.003 | PI | Pratt and Dehmer, 1982 | LBLHLM |
| 13.5 ± 0.3 | EI | Helm, Stephan, et al., 1979 | LLK |
| 12.86 ± 0.015 | PI | Ng, Trevor, et al., 1977 | LLK |
| 12.87 | PI | Samson and Cairns, 1966 | RDSH |
| 13.004 ± 0.007 | PI | Huffman and Katayama, 1966 | RDSH |
| 13.0 ± 0.1 | EI | Munson, Field, et al., 1962 | RDSH |
| 13.773 ± 0.003 | PE | Pradeep, Niu, et al., 1993 | Vertical value; LL |
| 13.76 ± 0.02 | PE | Dehmer and Dehmer, 1978 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| Kr+ | 14.015 ± 0.007 | Kr | PI | Pratt and Dehmer, 1982 | LBLHLM |
Constants of diatomic molecules
Go To: Top, Gas phase ion energetics data, References, Notes
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
| Symbol | Meaning |
|---|---|
| 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) |
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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 ↔ X | ||||||||||
| ↳missing citation | ||||||||||||
| C (0u+) | 85522.0 | 43.31 H | 1.74 2 | C ← 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 | ||||||||||||
| State | Te | ωe | ωexe | ωeye | Be | αe | γe | De | βe | re | Trans. | ν00 |
| B (0u+) | (80006) | [80.8] 3 H 4 | B ← X V | 80035 3 H | ||||||||
| ↳missing citation | ||||||||||||
| A (1u) | (79613) | [67.3] 3 H 5 | A ← X 6 V | 79635 3 H | ||||||||
| ↳missing citation | ||||||||||||
| A,B → X 7 | ||||||||||||
| ↳missing citation | ||||||||||||
| X 1Σg+ | 0 | 24.18 H | 1.34 8 | .022 | 4.03 9 | |||||||
Notes
| 1 | Probably a repulsive state; several diffuse bands shortward of the second resonance line (upper state 5s'[1/2]1u) at 1165 Å (85848 cm-1). |
| 2 | Band system converging to 1S + 5s'[3/2]1u; v"=0...9, v'=0...5. |
| 3 | The v' numbering assumes that the lowest observed level has v' = 0 which may, however, not be the case. |
| 4 | Band system converging to 1S + 5s[3/2]1u; v"=0...9, v'=(0...12) 3 . |
| 5 | Band system converging to 1S + 5s'[3/2]2u; v"=1...7, v'=(0...5) 3 . |
| 6 | A 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. |
| 7 | The emission is attributed to transitions from the lowest excited states A 3Σu+(1u) and B 1Σu+(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" (τ = 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 α particles Gedanken, Raz, et al., 1973. |
| 8 | Vibrational levels observed to v=9. |
| 9 | From 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. |
| 10 | From 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. |
| 11 | From photoionization studies Ng, Trevor, et al., 1977, 2; see also the earlier work of Huffman and Katayama, 1966, Samson and Cairns, 1966. |
| 12 | D00(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. |
References
Go To: Top, Gas phase ion energetics data, 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.
Pratt and Dehmer, 1982
Pratt, S.T.; Dehmer, P.M.,
Photoionization of the Kr2 dimer,
Chem. Phys. Lett., 1982, 87, 533. [all data]
Helm, Stephan, et al., 1979
Helm, H.; Stephan, K.; Mark, T.D.,
Electron-impact ionization of Ar2, ArKr, Kr2, KrXe, and Xe2,
Phys. Rev. A:, 1979, 19, 2154. [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. [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]
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]
Munson, Field, et al., 1962
Munson, M.S.B.; Field, F.H.; Franklin, J.L.,
High-pressure mass spectrometric study of reactions of rare gases with N2 and CO,
J. Chem. Phys., 1962, 37, 1790. [all data]
Pradeep, Niu, et al., 1993
Pradeep, T.; Niu, B.; Shirley, D.A.,
Photoelectron spectroscopy of rare gas dimers revisited: Vibrationally resolvedphotoelectron spectrum of argon dimer,
J. Chem. Phys., 1993, 98, 5269. [all data]
Dehmer and Dehmer, 1978
Dehmer, P.M.; Dehmer, J.L.,
Photoelectron spectra of Ar2 and Kr2 and dissociation energies of the rate gas dimer ions,
J. Chem. Phys., 1978, 69, 125. [all data]
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, 2
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]
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]
Notes
Go To: Top, Gas phase ion energetics data, Constants of diatomic molecules, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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