Springer Nature is making Coronavirus research free. View research | View latest news | Sign up for updates

A theoretical study on the mechanism and thermodynamics of ozone-water gas phase reaction

  • 104 Accesses

  • 4 Citations


Ozone water reaction including a complex was studied at the MP2/6-311++G(d,p) and CCSD/6-311++G(2df,2p)//MP2/6-311++G(d,p) levels of theory. The interaction between water oxygen and central oxygen of ozone produces stable H2O-O3 complex with no barrier. With decomposition of this complex through H-abstraction by O3 and O-abstraction by H2O, three possible product channels were found. Intrinsic reaction coordinate, topological analyses of atom in molecule, and vibrational frequency calculation have been used to confirm the preferred mechanism. Thermodynamic data at T = 298.15 K and atmospheric pressure have been calculated. The results show that the production of hydrogen peroxide is the main reaction channel with ΔG = −21.112 kJ mol-1.

This is a preview of subscription content, log in to check access.


  1. [1]

    A. Mansergas, J.M. Anglada, J. Phys. Chem. A 111 (2007) 976.

  2. [2]

    Z.M. Xu, M.C. Lin, Chem. Phys. Lett. 440 (2007) 12.

  3. [3]

    D. Bing, Y. Zhao, F. Hao, X. Li, F. Liu, G. Zhang, P. Zhang, Int. J. Quantum Chem. 107 (2007) 1085.

  4. [4]

    W.T. Chan, C. Weng, J.D. Godard, J. Phys. Chem. A 111 (2007) 4792.

  5. [5]

    A. Mansergas, J.M. Anglada, J. Phys. Chem. A 110 (2006) 4001.

  6. [6]

    J. Yang, Q.S. Li, S. Zhang, Int. J. Quantum Chem. 107 (2007) 1999.

  7. [7]

    J.Z. Gillies, C.W. Gillies, R.D. Suenram, F.J. Lovas, T. Schmidt, D. Cremere, J. Mol. Spectrosc. 146 (1991) 493.

  8. [8]

    I.I. Zakharow, O.I. Kolbasina, T.N. Semenyuk, N.F. Tyupalo, G.M. Zhidomirov, J. Struct. Chem. 34 (1993) 359.

  9. [9]

    H. Tachikawa, S. Abe, Inorg. Chem. 42 (2003) 2188.

  10. [10]

    H. Tachikawa, S. Abe, Inorg. Chim. Acta 358 (2005) 288.

  11. [11]

    H. Tachikawa, S. Abe, Chem. Phys. Lett. 432 (2006) 409.

  12. [12]

    M. Tsuge, K. Tsuji, A. Kawai, K. Shibuya, J. Phys. Chem. A 111 (2007) 3540.

  13. [13]

    Cite this work as: Gaussian 03, Revision B.03, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M. W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Pittsburgh PA, 2003

  14. [14]

    R.F.W. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, 1990.

  15. [15]

    F. Biegler-Konig, J. Schoenbohm, AIM2000, 2.0 ed., Buro fur Innovative Software, Bielefeld, Germany, 2002.

  16. [16]

    P.L.A. Popelier, Atoms in Molecules: An Introduction, Pearson Education, Harlow, 2000.

  17. [17]

    R.F.W. Bader, Chem. Rev. 91 (1991) 893; R.F.W. Bader, J. Phys. Chem. A 102 (1998) 3714.

  18. [18]

    M.E. Varner, M.E. Harding, J. Gauss, J.F. Stanton, Chem. Phys. 346 (2008) 53.

Download references

Author information

Correspondence to M. Vahedpour.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Tozihi, M., Vahedpour, M. & Nazari, F. A theoretical study on the mechanism and thermodynamics of ozone-water gas phase reaction. JICS 7, 585–596 (2010).

Download citation


  • Complex
  • Transition state
  • Optimization
  • Atom in molecule