Krypton difluoride

Formula: F₂Kr
Molecular weight: 121.795
CAS Registry Number: 13773-81-4
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Data at other public NIST sites:
- Gas Phase Kinetics Database
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Gas phase ion energetics data

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Data compiled as indicated in comments:
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
13.06	PE	Brundle and Jones, 1972	LLK
13.34	PE	Brundle and Jones, 1971	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
FKr⁺	~13.38	F	PI	Berkowitz and Holloway, 1978	LLK
KrF⁺	13.71 ± 0.20	F	EI	Sessa and McGee, 1969	RDSH
Kr⁺	11.517	F+F(^-)	PI	Berkowitz and Holloway, 1978	LLK

Vibrational and/or electronic energy levels

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Data compiled as indicated in comments:
J - Marilyn E. Jacox
Shim - Takehiko Shimanouchi

State: ?

Energy (cm^-1)	Med.	λ_min (nm)	λ_max (nm)	References


T_x	gas	210	320	Makeev, Sinyanskii, et al., 1975

State: X

Vib. sym.	No.	Approximate type of mode	cm^-1		Med.	Method	References


Σ_g⁺	1	Sym. stretch	449		gas	Ra	Claassen, Goodman, et al., 1965
	1	Sym. stretch	452		Kr	Ra	Howard and Andrews, 1974
Π_u	2	Bend	235.05		gas	IR	Claassen, Goodman, et al., 1965 Burger, Ma, et al., 1994
	2	Bend	236	m	Ar	IR	Turner and Pimentel, 1963
Σ_u⁺	3	Asym. stretch	592.52		gas	IR	Claassen, Goodman, et al., 1965 Murchison, Reichman, et al., 1968 Burger, Kuna, et al., 1994
	3	Asym. stretch	580	s	Ar	IR	Turner and Pimentel, 1963

Additional references: Jacox, 1994, page 120; Jacox, 1998, page 209

Notes

Medium

Strong

Energy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.

References

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Brundle and Jones, 1972
Brundle, C.R.; Jones, G.R., Electronic structure of KrF₂, studied by photoelectron spectroscopy, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 959. [all data]

Brundle and Jones, 1971
Brundle, C.R.; Jones, G.R., The molecular orbital energy levels and bonding in krypton difluoride, Chem. Commun., 1971, 1198. [all data]

Berkowitz and Holloway, 1978
Berkowitz, J.; Holloway, J.H., Photoionization mass spectrometric study of KrF₂, J. Chem. Soc. Faraday Trans. 2, 1978, 74, 2077. [all data]

Sessa and McGee, 1969
Sessa, P.A.; McGee, H.A., Jr., Mass spectrum and molecular energetics of krypton difluoride, J. Phys. Chem., 1969, 73, 2078. [all data]

Makeev, Sinyanskii, et al., 1975
Makeev, G.N.; Sinyanskii, V.F.; Smirnov, B.M., Dokl. Akad. Nauk SSSR, 1975, 222, 151. [all data]

Claassen, Goodman, et al., 1965
Claassen, H.H.; Goodman, G.L.; Malm, J.G.; Schreiner, F., Infrared and Raman Spectra of Krypton Difluoride, J. Chem. Phys., 1965, 42, 4, 1229, https://doi.org/10.1063/1.1696102 . [all data]

Howard and Andrews, 1974
Howard, W.F., Jr.; Andrews, L., Synthesis of noble-gas dihalides by laser photolysis of matrix-isolated halogens, J. Am. Chem. Soc., 1974, 96, 26, 7864, https://doi.org/10.1021/ja00833a004 . [all data]

Burger, Ma, et al., 1994
Burger, H.; Ma, S.; Winnewisser, B.P., High-Resolution FTIR Investigation of the ν2 Band of KrF2 and XeF2, J. Mol. Spectrosc., 1994, 164, 1, 84, https://doi.org/10.1006/jmsp.1994.1058 . [all data]

Turner and Pimentel, 1963
Turner, J.J.; Pimentel, G.C., Krypton Fluoride: Preparation by the Matrix Isolation Technique, Science, 1963, 140, 3570, 974, https://doi.org/10.1126/science.140.3570.974-a . [all data]

Murchison, Reichman, et al., 1968
Murchison, C.; Reichman, S.; Anderson, D.; Overend, J.; Schreiner, F., Structure of krypton difluoride, J. Am. Chem. Soc., 1968, 90, 21, 5690, https://doi.org/10.1021/ja01023a007 . [all data]

Burger, Kuna, et al., 1994
Burger, H.; Kuna, R.; Ma, S.; Breidung, J.; Thiel, W., The vibrational spectra of krypton and xenon difluoride: High-resolution infrared studies and ab initio calculations, J. Chem. Phys., 1994, 101, 1, 1, https://doi.org/10.1063/1.468170 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [all data]

Notes

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Symbols used in this document:

AE Appearance energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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