Nitrate Radical

• Formula: NO₃
• Molecular weight: 62.0049
• IUPAC Standard InChI: InChI=1S/NO3/c2-1(3)4 Copy

  
• IUPAC Standard InChIKey: YPJKMVATUPSWOH-UHFFFAOYSA-N Copy
• CAS Registry Number: 12033-49-7
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Other names: Nitrogen trioxide
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • Vibrational and/or electronic energy levels
  • References
  • Notes
• Other data available:
  • Henry's Law data
• Options:
  • Switch to SI units

Data at NIST subscription sites:

• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes

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

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
    C_p = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

View plot Requires a JavaScript / HTML 5 canvas capable browser.

View table.

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, 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:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman

Electron affinity determinations

Ionization energy determinations

Anion protonation reactions

 +  =

By formula: NO₃^- + H⁺ = HNO₃

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, 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: Marilyn E. Jacox

State:   B

State:   A

State:   X

Additional references: Jacox, 1994, page 207; Jacox, 1998, page 257; Jacox, 2003, page 237; Dixon, Duxbury, et al., 1967; Nelson, Pasternack, et al., 1983, 2; Ishiwata, Tanaka, et al., 1985; Kawaguchi, Hirota, et al., 1990; Kawaguchi, Ishiwata, et al., 1991; Hirota, Kawaguchi, et al., 1991; Ishiwata, Tanaka, et al., 1992

Notes

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes

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

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Weaver, Arnold, et al., 1991
Weaver, A.; Arnold, D.W.; Bradforth, S.E.; Neumark, D.M., Estimation of the 2A'2 and 2E States of NO3 by Ultraviolet Photoelectron Spectroscopy of NO3-, J. Chem. Phys., 1991, 94, 3, 1740, https://doi.org/10.1063/1.459947 . [all data]

Davidson, Fehsenfeld, et al., 1977
Davidson, J.A.; Fehsenfeld, F.C.; Howard, C.J., The heats of formation of NO₃- and NO₃- association complexes with HNO₃ and HBr, Int. J. Chem. Kinet., 1977, 9, 17. [all data]

McFarland, Dunkin, et al., 1972
McFarland, M.; Dunkin, D.B.; Fehsenfeld, F.C.; Schmeltekopf, A.L.; Ferguson, E.E., Collisional detachment studies of NO-, J. Chem. Phys., 1972, 56, 2358. [all data]

Monks, Stief, et al., 1994
Monks, P.S.; Stief, L.J.; Krauss, M.; Kuo, S.C.; Zhang, Z.; Klemm, R.B., A discharge flow-photoionization mass spectrometric study of the NO₃(2A₂') radical: Photoionization spectrum, adiabatic ionization energy, and ground state symmetry, J. Phys. Chem., 1994, 98, 10017. [all data]

Mathur, Rothe, et al., 1976
Mathur, B.P.; Rothe, E.W.; Tang, S.Y.; Mahajan, K.; Reck, G.P., Negative gaseous ions from nitric acid, J. Chem. Phys., 1976, 64, 1247. [all data]

Refaey and Franklin, 1976
Refaey, K.M.A.; Franklin, J.L., Endoergic ion-molecule-collision processes of negative ions. V. Collision of I- on HNO₃. The electron affinity of NO₃, J. Chem. Phys., 1976, 64, 4810. [all data]

Ferguson, Dunkin, et al., 1972
Ferguson, E.E.; Dunkin, D.B.; Fehsenfeld, F.C., Reactions of NO₂^- and NO₃^- with HCl and HBr, J. Chem. Phys., 1972, 57, 1459. [all data]

Berkowitz, Chupka, et al., 1971
Berkowitz, J.; Chupka, W.A.; Gutman, D., Electron Affinities of O₂, O₃, NO, NO₂, and NO₃ by Endothermic Charge Transfer, J. Chem. Phys., 1971, 55, 6, 2733, https://doi.org/10.1063/1.1676488 . [all data]

Jones and Wulf, 1937
Jones, E.J.; Wulf, O.R., The Absorption Coefficient of Nitrogen Pentoxide in the Ultraviolet and the Visible Absorption Spectrum of NO3, J. Chem. Phys., 1937, 5, 11, 873, https://doi.org/10.1063/1.1749956 . [all data]

Ramsay, Spectroscopicum Internationale, et al., 1963
Ramsay, D.A.; Spectroscopicum Internationale, Proc. XthColloq.; Lippincott, E.R.; Margoshes, M., Eds., Spartan Books, Washington, DC, 1963. [all data]

Johnston and Graham, 1974
Johnston, H.S.; Graham, R.A., Photochemistry of NO, Can. J. Chem., 1974, 52, 8, 1415, https://doi.org/10.1139/v74-214 . [all data]

Graham and Johnston, 1978
Graham, R.A.; Johnston, H.S., The photochemistry of the nitrate radical and the kinetics of the nitrogen pentoxide-ozone system, J. Phys. Chem., 1978, 82, 3, 254, https://doi.org/10.1021/j100492a002 . [all data]

Mitchell, Wayne, et al., 1980
Mitchell, D.N.; Wayne, R.P.; Allen, P.J.; Harrison, R.P.; Twin, R.J., J. Chem. Soc., 1980, Faraday Trans. 2 76, 785. [all data]

Marinelli, Swanson, et al., 1982
Marinelli, W.F.; Swanson, D.M.; Johnston, H.S., Absorption cross sections and line shape for the NO3(0--0) band, J. Chem. Phys., 1982, 76, 6, 2864, https://doi.org/10.1063/1.443366 . [all data]

Nelson, Pasternack, et al., 1983
Nelson, H.H.; Pasternack, L.; McDonald, J.R., Laser-induced excitation and emission spectra of nitrate radical (NO3), J. Phys. Chem., 1983, 87, 8, 1286, https://doi.org/10.1021/j100231a003 . [all data]

Ishiwata, Fujiwara, et al., 1983
Ishiwata, T.; Fujiwara, I.; Naruge, Y.; Obi, K.; Tanaka, I., Study of nitrate radical by laser-induced fluorescence, J. Phys. Chem., 1983, 87, 8, 1349, https://doi.org/10.1021/j100231a016 . [all data]

Kim, Hunter, et al., 1992
Kim, B.; Hunter, P.L.; Johnston, H.S., NO3 radical studied by laser-induced fluorescence, J. Chem. Phys., 1992, 96, 6, 4057, https://doi.org/10.1063/1.461861 . [all data]

Orlando, Tyndall, et al., 1993
Orlando, J.J.; Tyndall, G.S.; Moortgat, G.K.; Calvert, J.G., Quantum yields for nitrate radical photolysis between 570 and 635 nm, J. Phys. Chem., 1993, 97, 42, 10996, https://doi.org/10.1021/j100144a017 . [all data]

Mikhaylichenko, Riehn, et al., 1996
Mikhaylichenko, K.; Riehn, C.; Valachovic, L.; Sanov, A.; Wittig, C., Unimolecular decomposition of NO3: The NO+O2 threshold regime, J. Chem. Phys., 1996, 105, 16, 6807, https://doi.org/10.1063/1.472527 . [all data]

Valachovic, Riehn, et al., 1996
Valachovic, L.; Riehn, C.; Mikhaylichenko, K.; Wittig, C., Vibronic interactions in NO3: from the 2E´ origin region to the NO + O2 reactive channel, Chem. Phys. Lett., 1996, 258, 5-6, 644, https://doi.org/10.1016/0009-2614(96)00703-8 . [all data]

Hirota, Ishiwata, et al., 1997
Hirota, E.; Ishiwata, T.; Kawaguchi, K.; Fujitake, M.; Ohashi, N.; Tanaka, I., Near-infrared band of the nitrate radical NO[sub 3] observed by diode laser spectroscopy, J. Chem. Phys., 1997, 107, 8, 2829, https://doi.org/10.1063/1.474641 . [all data]

Kawaguchi, Ishiwata, et al., 1998
Kawaguchi, K.; Ishiwata, T.; Hirota, E.; Tanaka, I., Infrared spectroscopy of the NO3 radical, Chem. Phys., 1998, 231, 2-3, 193, https://doi.org/10.1016/S0301-0104(97)00386-8 . [all data]

Deev, 2005
Deev, A., J. Sommar, 2005, nd M. Okumura, J. Chem. Phys. 122, 224305. [all data]

Takematsu, Eddingsaas, et al., 2013
Takematsu, K.; Eddingsaas, N.C.; Robichaud, D.J.; Okumura, M., Spectroscopic studies of the Jahn-Teller effect in the Ã2E´´ state of the nitrate radical NO3, Chem. Phys. Lett., 2013, 555, 57, https://doi.org/10.1016/j.cplett.2012.10.088 . [all data]

Wang, Yang, et al., 2002
Wang, X.-B.; Yang, W.; Wang, L.-S., Photodetachment and theoretical study of free and water-solvated nitrate anions, NO[sub 3][sup -](H[sub 2]O)[sub n] (n=0--6), J. Chem. Phys., 2002, 116, 2, 561, https://doi.org/10.1063/1.1427067 . [all data]

Jacox and Thompson, 2010
Jacox, M.E.; Thompson, W.E., A, J. Phys. Chem. A, 2010, 114, 14, 4712, https://doi.org/10.1021/jp908028c . [all data]

Friedl and Sander, 1987
Friedl, R.R.; Sander, S.P., Fourier transform infrared spectroscopy of the nitrate radical .nu.2 and .nu.3 bands: absolute line strength measurements, J. Phys. Chem., 1987, 91, 11, 2721, https://doi.org/10.1021/j100295a015 . [all data]

Stanton, 2007
Stanton, J.F., On the vibronic level structure in the NO[sub 3] radical. I. The ground electronic state, J. Chem. Phys., 2007, 126, 13, 134309, https://doi.org/10.1063/1.2715547 . [all data]

Fujimori, Shimizu, et al., 2013
Fujimori, R.; Shimizu, N.; Tang, J.; Ishiwata, T.; Kawaguchi, K., Fourier transform infrared spectroscopy of the ν2 and ν4 bands of NO3, J. Mol. Spectrosc., 2013, 283, 10, https://doi.org/10.1016/j.jms.2012.11.005 . [all data]

Jacox and Thompson, 2008
Jacox, M.E.; Thompson, W.E., The infrared spectroscopy and photochemistry of NO[sub 3] trapped in solid neon, J. Chem. Phys., 2008, 129, 20, 204306, https://doi.org/10.1063/1.3020753 . [all data]

Stanton, 2009
Stanton, J.F., On the vibronic level structure in the NO, Mol. Phys., 2009, 107, 8-12, 1059, https://doi.org/10.1080/00268970902740530 . [all data]

Kawaguchi, Shimizu, et al., 2011
Kawaguchi, K.; Shimizu, N.; Fujimori, R.; Tang, J.; Ishiwata, T.; Tanaka, I., J. Mol. Spectrosc., 2011, 268, 85. [all data]

Simmons, Ichino, et al., 2012
Simmons, C.S.; Ichino, T.; Stanton, J.F., The ν, J. Phys. Chem. Lett., 2012, 3, 15, 1946, https://doi.org/10.1021/jz300721b . [all data]

Beckers, Willner, et al., 2009
Beckers, H.; Willner, H.; Jacox, M.E., Conflicting Observations Resolved by a Far IR and UV/Vis Study of the NO, ChemPhysChem, 2009, 10, 4, 706, https://doi.org/10.1002/cphc.200800860 . [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]

Dixon, Duxbury, et al., 1967
Dixon, R.N.; Duxbury, G.; Mitchell, R.C.; Simons, J.P., The Ultraviolet Absorption Spectrum of the FFormulaCN Radical, Proc. Roy. Soc. (London) A300, 1967, 300, 1462, 405, https://doi.org/10.1098/rspa.1967.0178 . [all data]

Nelson, Pasternack, et al., 1983, 2
Nelson, H.H.; Pasternack, L.; McDonald, J.R., Excited state dynamics of NO3, J. Chem. Phys., 1983, 79, 9, 4279, https://doi.org/10.1063/1.446354 . [all data]

Ishiwata, Tanaka, et al., 1985
Ishiwata, T.; Tanaka, I.; Kawaguchi, K.; Hirota, E., Infrared diode laser spectroscopy of the NO3 ν3 band, J Chem. Phys., 1985, 82, 5, 2196, https://doi.org/10.1063/1.448362 . [all data]

Kawaguchi, Hirota, et al., 1990
Kawaguchi, K.; Hirota, E.; Ishiwata, T.; Tanaka, I., A reinvestigation of the NO3 1492 cm-1 band, J. Chem. Phys., 1990, 93, 2, 951, https://doi.org/10.1063/1.459121 . [all data]

Kawaguchi, Ishiwata, et al., 1991
Kawaguchi, K.; Ishiwata, T.; Tanaka, I.; Hirota, E., Fourier-transform infrared spectroscopy of the NO3 radical, Chem. Phys. Lett., 1991, 180, 5, 436, https://doi.org/10.1016/0009-2614(91)85145-M . [all data]

Hirota, Kawaguchi, et al., 1991
Hirota, E.; Kawaguchi, K.; Ishiwata, T.; Tanaka, I., Vibronic interactions in the NO3 radical, J. Chem. Phys., 1991, 95, 2, 771, https://doi.org/10.1063/1.461083 . [all data]

Ishiwata, Tanaka, et al., 1992
Ishiwata, T.; Tanaka, I.; Kawaguchi, K.; Hirota, E., High-resolution infrared spectroscopy of NO3 in the 2500-cm-1 region, J. Mol. Spectrosc., 1992, 153, 1-2, 167, https://doi.org/10.1016/0022-2852(92)90466-2 . [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References

• Symbols used in this document:
  

  EA	Electron affinity
  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  ΔfH°gas	Enthalpy of formation of gas at standard conditions
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
• The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
• Customer support for NIST Standard Reference Data products.