H2O+

Formula: H₂O⁺
Molecular weight: 18.0147
CAS Registry Number: 56583-62-1
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Ion clustering data

Go To: Top, Vibrational and/or electronic energy levels, References, Notes

Data compiled by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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Clustering reactions

H₂O⁺ + = (H₂O⁺ • )

By formula: H₂O⁺ + H₂O = (H₂O⁺ • H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	150.	kJ/mol	PI	Ng, Trevor, et al., 1977	gas phase; Δ_rH>

H₂O⁺ + = (H₂O⁺ • )

By formula: H₂O⁺ + Kr = (H₂O⁺ • Kr)

Enthalpy of reaction

Δ_rH° (kJ/mol)	T (K)	Method	Reference	Comment
32. (+9.6,-0.)		PD/KERD	Kim, Kuo, et al., 1990	gas phase

Vibrational and/or electronic energy levels

Go To: Top, Ion clustering data, References, Notes

Data compiled by: Marilyn E. Jacox

State: B

Energy (cm^-1)	Med.	References


T_o = 36757 ± 12	gas	Reutt, Wang, et al., 1986

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


a₁	1	Sym. stretch	2968	gas	PE	Reutt, Wang, et al., 1986
	2	Bend	1596	gas	PE	Reutt, Wang, et al., 1986

State: A

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


T = 13409.3	gas	A-X	400	820	Lew and Heiber, 1973
					Lew, 1976
					Das and Farley, 1991
					Dressler and Arnold, 1995
					Huet, Hadj Bachir, et al., 1997
					Wu, Yang, et al., 2003
					Gan, Yang, et al., 2004

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


a₁	1	Sym. stretch	3547 ± 16	gas	PE	Reutt, Wang, et al., 1986
	2	Bend	876.8	gas	EM PE	Lew, 1976 Reutt, Wang, et al., 1986

State: X

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


a₁	1	Sym. stretch	3212.86		gas	PE LD	Reutt, Wang, et al., 1986 Dinelli, Crofton, et al., 1988
	1	Sym. stretch	3212.86		gas	PI CC	Tonkyn, Wiedmann, et al., 1991 Huet, Pursell, et al., 1992
	1	Sym. stretch	3197.97	H	gas	PF	Roth, Dopfer, et al., 2001
	1	Sym. stretch	3144		gas	PF	Dopfer, Roth, et al., 2001
	1	Sym. stretch	2672.22	A	gas	PF	Dopfer, Roth, et al., 2000
	1	Sym. stretch	3182.7		Ne	IR	Forney, Jacox, et al., 1993
	1	Sym. stretch	3040.0		Ar	IR	Zhou, Yang, et al., 2005
	2	Bend	1408.42		gas	EM PE	Lew and Heiber, 1973 Lew, 1976 Reutt, Wang, et al., 1986
	2	Bend	1408.42		gas	DL	Brown, Davies, et al., 1989
	2	Bend	1401.7		Ne	IR	Forney, Jacox, et al., 1993
b₂	3	Asym. stretch	3259.04		gas	LD CC	Dinelli, Crofton, et al., 1988 Huet, Pursell, et al., 1992
	3	Asym. stretch	3253.91	H	gas	PF	Roth, Dopfer, et al., 2001
	3	Asym. stretch	3253		gas	PF	Dopfer, Roth, et al., 2001
	3	Asym. stretch	3283.91	A	gas	PF	Dopfer, Roth, et al., 2000
	3	Asym. stretch	3219.5		Ne	IR	Forney, Jacox, et al., 1993
	3	Asym. stretch	3054.9		Ar	IR	Zhou, Yang, et al., 2005

Additional references: Jacox, 1994, page 24; Jacox, 1998, page 134; Jacox, 2003, page 20; Karlsson, Mattson, et al., 1975; Brzozowski, Erman, et al., 1975; Dixon, Duxbury, et al., 1976; Moehlmann, Bhutani, et al., 1978; Jungen, Hallin, et al., 1980; Strahan, Mueller, et al., 1986; Lew and Groleau, 1987; Duan, Zheng, et al., 2008

Notes

(1/2)(2ν)

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

0~1 cm^-1 uncertainty

References

Go To: Top, Ion clustering data, Vibrational and/or electronic energy levels, Notes

Ng, Trevor, et al., 1977
Ng, C.Y.; Trevor, D.J.; Tiedemann, P.W.; Ceyer, S.T.; Kronebush, B.H.; Mahan, B.H.; Lee, Y.T., Photoinization of Dimeric Polyatomic Molecules: Proton Affinities of H2O and HF, J. Chem. Phys., 1977, 67, 9, 4235, https://doi.org/10.1063/1.435404 . [all data]

Kim, Kuo, et al., 1990
Kim, H.S.; Kuo, C.H.; Bowers, M.T., Photodissociation Dynamics of Water Containing Clusters. I. Kr.H2O+, J. Chem. Phys., 1990, 93, 8, 5594, https://doi.org/10.1063/1.459630 . [all data]

Reutt, Wang, et al., 1986
Reutt, J.E.; Wang, L.S.; Lee, Y.T.; Shirley, D.A., Molecular beam photoelectron spectroscopy and femtosecond intramolecular dynamics of H₂O⁺ and D₂O⁺, J. Chem. Phys., 1986, 85, 6928. [all data]

Lew and Heiber, 1973
Lew, H.; Heiber, I., Spectrum of H2O+, J. Chem. Phys., 1973, 58, 3, 1246, https://doi.org/10.1063/1.1679310 . [all data]

Lew, 1976
Lew, H., Electronic spectrum of H, Can. J. Phys., 1976, 54, 20, 2028, https://doi.org/10.1139/p76-241 . [all data]

Das and Farley, 1991
Das, B.; Farley, J.W., Observation of the visible absorption spectrum of H2O+, J. Chem. Phys., 1991, 95, 12, 8809, https://doi.org/10.1063/1.461215 . [all data]

Dressler and Arnold, 1995
Dressler, R.A.; Arnold, S.T., Spectroscopic verification of the theoretical reassignment of H2O+ A-state vibrational levels, J. Chem. Phys., 1995, 102, 8, 3481, https://doi.org/10.1063/1.468586 . [all data]

Huet, Hadj Bachir, et al., 1997
Huet, T.R.; Hadj Bachir, I.; Destombes, J.-L.; Vervloet, M., The A [sup 2]A[sub 1]--X [sup 2]B[sub 1] transition of H[sub 2]O[sup +] in the near infrared region, J. Chem. Phys., 1997, 107, 15, 5645, https://doi.org/10.1063/1.474326 . [all data]

Wu, Yang, et al., 2003
Wu, S.; Yang, X.; Guo, Y.; Zhuang, H.; Liu, Y.; Chen, Y., Observation and analysis of two subbands in the absorption spectrum of H2O+, J. Mol. Spectrosc., 2003, 219, 2, 258, https://doi.org/10.1016/S0022-2852(03)00016-X . [all data]

Gan, Yang, et al., 2004
Gan, Y.; Yang, X.; Guo, Y.; Wu, S.; Li, W.; Liu, Y.; Chen, Y., The absorption spectra of H, Mol. Phys., 2004, 102, 6, 611, https://doi.org/10.1080/00268970410001687425 . [all data]

Dinelli, Crofton, et al., 1988
Dinelli, B.M.; Crofton, M.W.; Oka, T., Infrared spectroscopy of the ν3 band of H2O+, J. Mol. Spectrosc., 1988, 127, 1, 1, https://doi.org/10.1016/0022-2852(88)90003-3 . [all data]

Tonkyn, Wiedmann, et al., 1991
Tonkyn, R.G.; Wiedmann, R.; Grant, E.R.; White, M.G., Rotationally resolved photoionization of H2O, J. Chem. Phys., 1991, 95, 10, 7033, https://doi.org/10.1063/1.461431 . [all data]

Huet, Pursell, et al., 1992
Huet, T.R.; Pursell, C.J.; Ho, W.C.; Dinelli, B.M.; Oka, T., Infrared spectroscopy and equilibrium structure of H2O+(X 2B1), J. Chem. Phys., 1992, 97, 9, 5977, https://doi.org/10.1063/1.463735 . [all data]

Roth, Dopfer, et al., 2001
Roth, D.; Dopfer, O.; Maier, J.P., Intermolecular potential energy surface of the proton-bound H2O+--He dimer: Ab initio calculations and IR spectra of the O--H stretch vibrations, Phys. Chem. Chem. Phys., 2001, 3, 12, 2400, https://doi.org/10.1039/b101384j . [all data]

Dopfer, Roth, et al., 2001
Dopfer, O.; Roth, D.; Maier, J.P., Microsolvation of the water cation in neon: Infrared spectra and potential energy surface of the H[sub 2]O[sup +]--Ne open-shell ionic complex, J. Chem. Phys., 2001, 114, 16, 7081, https://doi.org/10.1063/1.1359770 . [all data]

Dopfer, Roth, et al., 2000
Dopfer, O.; Roth, D.; Maier, J.P., Microsolvation of the Water Cation in Argon: II. Infrared Photodissociation Spectra of H, J. Phys. Chem. A, 2000, 104, 50, 11702, https://doi.org/10.1021/jp0024773 . [all data]

Forney, Jacox, et al., 1993
Forney, D.; Jacox, M.E.; Thompson, W.E., The vibrational spectra of molecular ions isolated in solid neon. X. H2O+, HDO+, and D2O+, J. Chem. Phys., 1993, 98, 2, 841, https://doi.org/10.1063/1.464248 . [all data]

Zhou, Yang, et al., 2005
Zhou, H.; Yang, R.; Jin, X.; Zhou, M., Infrared Spectra of the OH, J. Phys. Chem. A, 2005, 109, 27, 6003, https://doi.org/10.1021/jp0511808 . [all data]

Brown, Davies, et al., 1989
Brown, P.R.; Davies, P.G.; Stickland, R.J., Infrared laser spectroscopy of the 210 and 221 bands of H2O+(X 2B1), J. Chem. Phys., 1989, 91, 6, 3384, https://doi.org/10.1063/1.456913 . [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]

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]

Karlsson, Mattson, et al., 1975
Karlsson, L.; Mattson, L.; Jadrny, R.; Albridge, R.G.; Pinchas, S.; Bergmark, T.; Siegbahn, K., Isotopic and vibronic coupling effects in the valence electron spectra of H₂¹⁶O, H₂¹⁸O, and D₂¹⁶O, J. Chem. Phys., 1975, 62, 4745. [all data]

Brzozowski, Erman, et al., 1975
Brzozowski, J.; Erman, P.; Lew, H., Lifetimes of excited states in D2O+ and OD+ and relative lifetimes between the normal and deuterated species, Chem. Phys. Lett., 1975, 34, 2, 267, https://doi.org/10.1016/0009-2614(75)85270-5 . [all data]

Dixon, Duxbury, et al., 1976
Dixon, R.N.; Duxbury, G.; Rabalais, J.W.; Asbrink, L., Rovibronic structure in the photoelectron spectra of H₂O, D₂O and HDO, Mol. Phys., 1976, 31, 423. [all data]

Moehlmann, Bhutani, et al., 1978
Moehlmann, G.R.; Bhutani, K.K.; de Heer, F.J.; Tsurubuchi, S., Lifetimes of the vibronic Ã2A1 states of H2O+ and of the 3Πi (υ´ = 0) state of OH+, Chem. Phys., 1978, 31, 2, 273, https://doi.org/10.1016/0301-0104(78)87042-6 . [all data]

Jungen, Hallin, et al., 1980
Jungen, Ch.; Hallin, K-E.J.; Merer, A.J., Mol. Phys., 1980, 40, 25, 65. [all data]

Strahan, Mueller, et al., 1986
Strahan, S.E.; Mueller, R.P.; Saykally, R.J., Measurement of the rotational spectrum of the water cation (H2O+) by laser magnetic resonance, J. Chem. Phys., 1986, 85, 3, 1252, https://doi.org/10.1063/1.451263 . [all data]

Lew and Groleau, 1987
Lew, H.; Groleau, R., Electronic spectrum of D, Can. J. Phys., 1987, 65, 7, 739, https://doi.org/10.1139/p87-108 . [all data]

Duan, Zheng, et al., 2008
Duan, C.; Zheng, R.; Li, S.; Wang, R.; Huang, G., Infrared laser spectroscopy of the ν2 fundamental band of D2O+, J. Mol. Spectrosc., 2008, 251, 1-2, 22, https://doi.org/10.1016/j.jms.2008.01.004 . [all data]

Notes

Go To: Top, Ion clustering data, Vibrational and/or electronic energy levels, References

Symbols used in this document:

T Temperature

Δ_rH° Enthalpy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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T	Temperature
Δ_rH°	Enthalpy of reaction at standard conditions