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Nitrate Radical

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Gas phase thermochemistry data

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

Quantity Value Units Method Reference Comment
Deltafgas71.13kJ/molReviewChase, 1998Data last reviewed in December, 1964
Quantity Value Units Method Reference Comment
gas,1 bar252.61J/mol*KReviewChase, 1998Data last reviewed in December, 1964

Gas Phase Heat Capacity (Shomate Equation)

Cp° = 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
    Cp = heat capacity (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 1100.1100. - 6000.
A 11.2231682.27418
B 166.38890.487106
C -148.4458-0.098769
D 47.405980.006853
E -0.176791-6.264954
F 61.0085829.22311
G 221.7679326.2528
H 71.1280071.12800
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1964 Data last reviewed in December, 1964

Henry's Law data

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

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.60 EN/AValue obtained by estimating the diffusion coefficient for NO3 to be D = 1.0E-5 cm2/s.
<0.65 EN/A 
2.02000.MN/A 
12.1900.TN/A 
0.0342000.TN/ACalculated from correlation between the polarizabilities and solubilities of stable gases. The temperature dependence is an estimate of the upper limit.

Gas phase ion energetics data

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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

EA (eV) Method Reference Comment
3.937 ± 0.014LPESWeaver, Arnold, et al., 1991B
3.937 ± 0.019R-ADavidson, Fehsenfeld, et al., 1977Relative to HBr, reevaluated with current HBr acidity. Excited state at 3.0 eV,81WU /TIE.; B
3.70 ± 0.20IMREMcFarland, Dunkin, et al., 1972NO3- + NO <=> NO2- + NO2; B

Ionization energy determinations

IE (eV) Method Reference Comment
12.57 ± 0.03PIMonks, Stief, et al., 1994LL

Anion protonation reactions

NO3 anion + Hydrogen cation = Nitric acid

By formula: NO3- + H+ = HNO3

Quantity Value Units Method Reference Comment
Deltar1357.7 ± 0.84kJ/molTDEqDavidson, Fehsenfeld, et al., 1977gas phase; Relative to HBr, reevaluated with current HBr acidity. Excited state at 3.0 eV,81WU /TIE.; B
Deltar1380. ± 20.kJ/molNBAEMathur, Rothe, et al., 1976gas phase; From HNO3; B
Deltar1377. ± 24.kJ/molEndoRefaey and Franklin, 1976gas phase; I- + HNO3 ->.; B
Deltar1357.7 ± 2.1kJ/molTDEqFerguson, Dunkin, et al., 1972gas phase; B
Deltar1490.8kJ/molEndoBerkowitz, Chupka, et al., 1971gas phase; B
Quantity Value Units Method Reference Comment
Deltar1329.7 ± 0.84kJ/molTDEqDavidson, Fehsenfeld, et al., 1977gas phase; Relative to HBr, reevaluated with current HBr acidity. Excited state at 3.0 eV,81WU /TIE.; B

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Henry's Law 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


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 15089 gas B-X 450 795 Jones and Wulf, 1937
Ramsay, Spectroscopicum Internationale, et al., 1963
Johnston and Graham, 1974
Graham and Johnston, 1978
Mitchell, Wayne, et al., 1980
Marinelli, Swanson, et al., 1982
Nelson, Pasternack, et al., 1983
Ishiwata, Fujiwara, et al., 1983
Kim, Hunter, et al., 1992
Orlando, Tyndall, et al., 1993
Mikhaylichenko, Riehn, et al., 1996
Valachovic, Riehn, et al., 1996


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

a1' 1 Sym. stretch 930 gas AB Ramsay, Spectroscopicum Internationale, et al., 1963
Mitchell, Wayne, et al., 1980
1 Sym. stretch 1450 gas AB Mitchell, Wayne, et al., 1980
1 Sym. stretch 850 gas AB Mitchell, Wayne, et al., 1980

State:   A


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 7062.25 ± 0.50 gas A-X 1100 1700 Weaver, Arnold, et al., 1991
Hirota, Ishiwata, et al., 1997
Kawaguchi, Ishiwata, et al., 1998
Deev, 2005
Takematsu, Eddingsaas, et al., 2013


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

a1' 1 Sym. stretch 785 ± 2 gas PE CR Weaver, Arnold, et al., 1991
Wang, Yang, et al., 2002
Deev, 2005
Takematsu, Eddingsaas, et al., 2013
1 Sym. stretch 783.1 Ne AB Jacox and Thompson, 2010
a2 2 OPLA 678.7 ± 0.6 gas IR CR Kawaguchi, Ishiwata, et al., 1998
Deev, 2005
Takematsu, Eddingsaas, et al., 2013
2 OPLA 681 Ne AB Jacox and Thompson, 2010
e' 4 Deformation 540.6 ± 0.6 gas PE CR Weaver, Arnold, et al., 1991
Deev, 2005
Takematsu, Eddingsaas, et al., 2013
4 Deformation 543 T Ne AB Jacox and Thompson, 2010

State:   X


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

a1' 1 Sym. stretch 1050 gas LF PE Nelson, Pasternack, et al., 1983
Ishiwata, Fujiwara, et al., 1983
Weaver, Arnold, et al., 1991
Kim, Hunter, et al., 1992
Wang, Yang, et al., 2002
a2 2 OPLA 762.34 gas IR Friedl and Sander, 1987
Kim, Hunter, et al., 1992
Stanton, 2007
Fujimori, Shimizu, et al., 2013
2 OPLA 763.1 Ne IR Jacox and Thompson, 2008
e' 3 NO stretch 1127 T gas IR PE Weaver, Arnold, et al., 1991
Stanton, 2007
Stanton, 2009
Kawaguchi, Shimizu, et al., 2011
Simmons, Ichino, et al., 2012
3 NO stretch 1127 T Ne IR Jacox and Thompson, 2008
Beckers, Willner, et al., 2009
4 Deformation 365.48 gas LF PE Nelson, Pasternack, et al., 1983
Ishiwata, Fujiwara, et al., 1983
Weaver, Arnold, et al., 1991
Kim, Hunter, et al., 1992
Wang, Yang, et al., 2002
4 Deformation 365.48 gas IR Kawaguchi, Shimizu, et al., 2011
Fujimori, Shimizu, et al., 2013
4 Deformation 365.6 Ne IR Beckers, Willner, et al., 2009

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

TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

Go To: Top, Gas phase thermochemistry data, Henry's Law 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 «nu»2 and «nu»4 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 «nu», 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 «nu»3 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, Henry's Law data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References