nickel dioxide

Formula: NiO₂
Molecular weight: 90.6922
IUPAC Standard InChI: InChI=1S/Ni.2O/q+3;2*-2
IUPAC Standard InChIKey: SZUBSIRCQFUCTF-UHFFFAOYSA-N
CAS Registry Number: 12035-36-8
Chemical structure:
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Other data available:
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Vibrational and/or electronic energy levels

State: b

Energy (cm^-1)	Med.	References


T_o = 6210 ± 240	gas	Wu and Wang, 1997
		Wu and Wang, 1997

State: a

Energy (cm^-1)	Med.	References


T_o = 3230 ± 160	gas	Wu and Wang, 1997
		Wu and Wang, 1997

State: X

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


Σ_g⁺	1	Sym. stretch	745 ± 30		gas	PE	Wu and Wang, 1997 Ramond, Davico, et al., 2002
	1	Sym. stretch	749	T	Ne	IR	Allouti, Manceron, et al., 2006
Π_u	2	Bend	129.9		Ne	IR	Allouti, Manceron, et al., 2006
	2	Bend	125.0		Ar	IR	Danset, Manceron, et al., 2001
Σ_u⁺	3	Asym. stretch	967.7		Ne	IR	Allouti, Manceron, et al., 2006
	3	Asym. stretch	954.9		Ar	IR	Citra, Chertihin, et al., 1997 Danset, Manceron, et al., 2001
	3	Asym. stretch	959.5		N₂	IR	Citra, Chertihin, et al., 1997

Additional references: Jacox, 1998, page 177; Jacox, 2003, page 106

Notes

Tentative assignment or approximate value

Energy separation between the v = 0 levels of the excited and electronic ground states.

References

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Wu and Wang, 1997
Wu, H.; Wang, L.-S., A Study of Nickel Monoxide (NiO), Nickel Dioxide (NiO2) and Ni(O2) Complex by Anion Photoelectron Spectroscopy, J. Chem. Phys., 1997, 107, 1, 16, https://doi.org/10.1063/1.474362 . [all data]

Ramond, Davico, et al., 2002
Ramond, T.M.; Davico, G.E.; Hellberg, F.; Svedberg, F.; Salen, P.; Soderqvist, P.; Lineberger, W.C., Photoelectron Spectroscopy of Nickel, Palladium, and Platinum Oxide Anions, J. Mol. Spectrosc., 2002, 216, 1, 1, https://doi.org/10.1006/jmsp.2002.8669 . [all data]

Allouti, Manceron, et al., 2006
Allouti, F.; Manceron, L.; Alikhani, M.E., The Ni + O2 reaction: A combined IR matrix isolation and theoretical study of the formation and structure of NiO2, Phys. Chem. Chem. Phys., 2006, 8, 4, 448, https://doi.org/10.1039/b513038g . [all data]

Danset, Manceron, et al., 2001
Danset, D.; Manceron, L.; Andrews, L., Vibrational Spectra of Nickel and Platinum Dioxide Molecules Isolated in Solid Argon, J. Phys. Chem. A, 2001, 105, 30, 7205, https://doi.org/10.1021/jp010605x . [all data]

Citra, Chertihin, et al., 1997
Citra, A.; Chertihin, G.V.; Andrews, L.; Neurock, M., Reactions of Laser-Ablated Nickel Atoms with Dioxygen. Infrared Spectra and Density Functional Calculations of Nickel Oxides NiO, ONiO, Ni, J. Phys. Chem. A, 1997, 101, 17, 3109, https://doi.org/10.1021/jp970019x . [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]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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