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A theoretical study on the C + OH reaction dynamics and product energy disposal with vibrationally excited reagent

  • Sugata Goswami
  • Jayakrushna Sahoo
  • Tammineni Rajagopala Rao
  • Béatrice Bussery-Honvault
  • Pascal Honvault
  • Susanta Mahapatra
Regular Article
  • 22 Downloads

Abstract

State-to-state dynamics of the C(3P) + OH(X2Π, v = 02, j = 0) → CO (a3Π) + H (2S), reaction on the first (12A) and second (14A) excited states is studied by the real wave packet method of Gray and Balint-Kurti [S.K. Gray et al., J. Chem. Phys. 108, 950 (1998)]. Product state-resolved (both vibrational and rotational) and total reaction probabilities are calculated for the total angular momentum, J = 0. Product vibrational and rotational distributions are also examined at five different collision energies to elucidate the reaction mechanism. Reagent vibrational excitation is found to decrease the reactivity on the 12A state and enhance the same on the 14A state. While the excess reagent vibrational energy releases mainly as product translation on the 12A state, the same releases as product vibration and rotation on the 14A state. The product rotational distribution is relatively cold on the 14A state. Despite same mass combination and same exoergicity, the drastic differences of the dynamics of the reaction on the two excited states are related to the microscopic topology of the underlying reaction path. The late barrier present on the 14A state plays crucial role on the reaction dynamics at the state-to-state level. The results of the present study are compared with the available literature data.

Graphical abstract

Keywords

Atomic and Molecular Collisions 

Supplementary material

References

  1. 1.
    S. Goswami, T.R. Rao, S. Mahapatra, B. Bussery-Honvault, P. Honvault, J. Phys. Chem. A 118, 5915 (2014) CrossRefGoogle Scholar
  2. 2.
    D. Dey, A.K. Tiwari, Eur. Phys. J. D 68, 169 (2014) ADSCrossRefGoogle Scholar
  3. 3.
    S. Goswami, B. Bussery-Honvault, P. Honvault, S. Mahapatra, Mol. Phys. 115, 2658 (2017) ADSCrossRefGoogle Scholar
  4. 4.
    A. Zanchet, B. Bussery-Honvault, P. Honvault, J. Phys. Chem. A 110, 12017 (2006) CrossRefGoogle Scholar
  5. 5.
    A. Zanchet, B. Bussery-Honvault, M. Jorfi, P. Honvault, Phys. Chem. Chem. Phys. 11, 6182 (2009) CrossRefGoogle Scholar
  6. 6.
    T.R. Rao, S. Goswami, S. Mahapatra, B. Bussery-Honvault, P. Honvault, J. Chem. Phys. 138, 094318 (2013) ADSCrossRefGoogle Scholar
  7. 7.
    A. Zanchet, T. González-Lezana, O. Roncero, M. Jorfi, P. Honvault, M. Hankel, J. Chem. Phys. 136, 164309 (2012) ADSCrossRefGoogle Scholar
  8. 8.
    M. Jorfi, P. Honvault, J. Phys. Chem. A 114, 4742 2010 CrossRefGoogle Scholar
  9. 9.
    R.T. Pack, J. Chem. Phys. 60, 633 1974 ADSCrossRefGoogle Scholar
  10. 10.
    P. McGuire, D.J. Kouri, J. Chem. Phys. 60, 2488 1974 ADSCrossRefGoogle Scholar
  11. 11.
    M. Jorfi, T. González-Lezana, A. Zanchet, P. Honvault, B. Bussery-Honvault, J. Phys. Chem. A 117, 1872 (2013) CrossRefGoogle Scholar
  12. 12.
    M. Jorfi, P. Honvault, J. Phys. Chem. A 115, 8791 (2011) CrossRefGoogle Scholar
  13. 13.
    M. Hankel, S.C. Smith, R.J. Allan, S.K. Gray, G.G. Balint-Kurti, J. Chem. Phys. 125, 164303 (2006) ADSCrossRefGoogle Scholar
  14. 14.
    M. Hankel, S.C. Smith, S.K. Gray, G.G. Balint-Kurti, Comp. Phys. Commun. 179, 569 (2008) ADSCrossRefGoogle Scholar
  15. 15.
    A. Zanchet, P. Halvick, J.-C. Rayez, B. Bussery-Honvault, P. Honvault, J. Chem. Phys. 126, 184308 (2007) ADSCrossRefGoogle Scholar
  16. 16.
    A. Zanchet, P. Halvick, B. Bussery-Honvault, P. Honvault, J. Chem. Phys. 128, 204301 2008 ADSCrossRefGoogle Scholar
  17. 17.
    N. Bulut, A. Zanchet, P. Honvault, B. Bussery-Honvault, L. Bañares, J. Chem. Phys. 130, 194303 (2009) ADSCrossRefGoogle Scholar
  18. 18.
    S.K. Gray, G.G. Balint-Kurti, J. Chem. Phys. 108, 950 (1998) ADSCrossRefGoogle Scholar
  19. 19.
    R. Chen, H. Guo, J. Chem. Phys. 105, 3569 (1996) ADSCrossRefGoogle Scholar
  20. 20.
    H. Tal-Ezer, R. Kosloff, J. Chem. Phys. 81, 3967 (1984) ADSCrossRefGoogle Scholar
  21. 21.
    V.A. Mandelshtam, H.S. Taylor, J. Chem. Phys. 103, 2903 (1995) Google Scholar
  22. 22.
    M. Hankel, G.G. Balint-Kurti, S.K. Gray, Int. J. Quant. Chem. 92, 205 (2003) CrossRefGoogle Scholar
  23. 23.
    A.R. Edmonds, Angular Momentum in Quantum Mechanics (Princeton University Press, Princeton, 1960) Google Scholar
  24. 24.
    R.N. Zare, Angular Momentum (Willey, New York, 1988) Google Scholar
  25. 25.
    A.R. Offer, G.G. Balint-Kurti, J. Chem. Phys. 101, 10416 (1994) ADSCrossRefGoogle Scholar
  26. 26.
    D. Kosloff, R. Kosloff, J. Comput. Phys. 52, 35 (1983) ADSCrossRefGoogle Scholar
  27. 27.
    J.C. Light, I.P. Hamilton, J.V. Lill, J. Chem. Phys. 82, 1400 (1985) ADSCrossRefGoogle Scholar
  28. 28.
    J.V. Lill, G.A. Parker, J.C. Light, Chem. Phys. Lett. 89, 483 (1982) ADSCrossRefGoogle Scholar
  29. 29.
    I.P. Hamilton, J.C. Light, J. Chem. Phys. 84, 306 (1986) ADSCrossRefGoogle Scholar
  30. 30.
    P. Defazio, C. Petrongolo, B. Bussery-Honvault, P. Honvault, J. Chem. Phys. 131, 114303 (2009) ADSCrossRefGoogle Scholar
  31. 31.
    E. Carmona-Novillo, T. González-Lezana, O. Roncero, P. Honvault, J.M. Launay, N. Bulut, F.J. Aoiz, L. Bañares, A. Trottier, E. Wrede, J. Chem. Phys. 128, 014304 (2008) ADSCrossRefGoogle Scholar
  32. 32.
    T. González-Lezana, O. Roncero, P. Honvault, J.M. Launay, N. Bulut, F.J. Aoiz, L. Bañares, J. Chem. Phys. 125, 094314 (2006) ADSCrossRefGoogle Scholar
  33. 33.
    N. Bulut, O. Roncero, M. Jorfi, P. Honvault, J. Chem. Phys. 135, 104307 (2011) ADSCrossRefGoogle Scholar
  34. 34.
    J.C. Polanyi, Acc. Chem. Res. 5, 161 (1972) CrossRefGoogle Scholar
  35. 35.
    M. Jorfi, P. Honvault, J. Phys. Chem. A 113, 2316 (2009) CrossRefGoogle Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Sugata Goswami
    • 1
  • Jayakrushna Sahoo
    • 1
  • Tammineni Rajagopala Rao
    • 1
  • Béatrice Bussery-Honvault
    • 2
  • Pascal Honvault
    • 2
    • 3
  • Susanta Mahapatra
    • 1
  1. 1.School of Chemistry, University of HyderabadHyderabadIndia
  2. 2.Laboratoire Interdisciplinaire Carnot de Bourgogne (UMR CNRS 6303)Univ. Bourgogne Franche-ComtéDijon CedexFrance
  3. 3.UFR ST, Université de Franche-ComtéBesançon CedexFrance

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