Skip to main content
SpringerLink
Log in

Quantum Dynamics of Insertion Reactions

  • Conference paper
Book cover Theory of Chemical Reaction Dynamics

Part of the book series: NATO Science Series II: Mathematics, Physics and Chemistry ((NAII,volume 145))

Abstract

We describe quantum-dynamical calculations of insertion reactions involving metastable C, N and O atoms with hydrogen molecules. We use a time independent hyperspherical body-frame formalism. Reaction probabilities, rovibrational distributions, integral and differential cross sections and product translational energy distributions have been computed and compared with recent experimental data.

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

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 129.00
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 169.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 169.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Casavecchia P. (2000) Chemical reaction dynamics with molecular beams Rep. Prog. Phys. 63, 355–514.

    Article  CAS  Google Scholar 

  2. Levine R.D. and Bernstein R.B. (1987) Molecular Reaction Dynamics and Chemical Reactivity, Oxford University Press, New York.

    Google Scholar 

  3. Pack R.T. and Parker G.A. (1987) Quantum reactive scattering in three dimensions using hypcrsph Quantum reactive scattering in three dimensions using hyperspher-ical (APH) coordinates. Theory J. Chern. Phys. 87, 3888–3921.

    CAS  Google Scholar 

  4. Launay J.-M. and Le Dourneuf M. (1989) Hyperspherical close-coupling calculation of integral cross-sections for the reaction H + H2 → H2 + H Chem. Phys. Lett. 163 178–188.

    Article  CAS  Google Scholar 

  5. Whitten R.C. and Smith F.T. (1968), J. Math. Phys. 9, 1103.

    Article  Google Scholar 

  6. Launay J.-M. and Le Dourneuf M. (1990) Quantum-mechanical calculation of integral cross sections for the reaction F + H2(v = 0, j = 0) → FH(v′ = 2, 3, j′) + H by the hyperspherical method Chem. Phys. Lett. 169, 473–481.

    Article  CAS  Google Scholar 

  7. Lepetit B.. Launay J.-M. and M. Le Dourneuf (1986) Quantum mechanical study of electronically non-adiabatic collinear reactions. I. Hyperspherical description of the electronuclcar dynamics Chem. Phys. 106, 103–110.

    CAS  Google Scholar 

  8. Manolopoulos D.E. (1986) An improved log derivative method for inelastic scattering, J. Chem. Phys. 85, 6425–6429.

    Article  CAS  Google Scholar 

  9. Honvault P. and Launay J.-M. (1998) Quantum mechanical study of the F + D2 → DF + D reaction, Chem. Phys. Letters 287, 270–274.

    CAS  Google Scholar 

  10. Peng T., Zhang D.H., Zhang J.Z.H., and Schinko R. (1996) Reaction of O(1D) + H2 → OH + H. A three-dimensional quantum dynamics study, Chem. Phys. Lett. 248. 37–42.

    Article  CAS  Google Scholar 

  11. Ho T.-S, Hollebeek T., Rabitz H, Harding L.B., and Schatz G.C. (1996) A global H2O potential energy surface for the reaction O(1D) + H2 → OH + H, J. Chan. Phys. 105, 10472–10486.

    CAS  Google Scholar 

  12. Schatz G.C, Papaioannou A., Pederson L.A., Harding L.B., Hollebeek T, Ho T.S, and Rabitz H (1997) A global A-state potential surface for H2O: Influence of excited states on the O(1D) + H2 reaction. J. Chem. Phys. 107, 2340–2350.

    Article  CAS  Google Scholar 

  13. Dai J. (1997) Quantum state-resolved dynamics study for the reaction O(1D) + H2 → OH + H (J = 0), J. Chem. Phys. 107, 4934–4942.

    CAS  Google Scholar 

  14. Schatz G.C., Pederson L.A., and Kuntz P.J. (1997) Adiabatic and non-adiabatic dynamics studies of O(1D) + H2 → OH + H, Faraday Discuss. 108, 357–374.

    Article  CAS  Google Scholar 

  15. Alexander A.J., Aoiz F.J., Brouard M., Burak I., Fujimura Y., Short J., and Simons J.P. (1996) An experimental and quasiclassical study of the product state resolved stereodynamics of the reaction O(1D2) + H2(v=0) → OH (v = 0, N, f) + H, Chem. Phys. Lett. 262, 589–597.

    Article  CAS  Google Scholar 

  16. Alexander A.J., Aoiz F.J., Bañares L, Brouard M., Herrero V.J., and Simons J.P. (1997) Classical reaction probabilities, cross sections and rate constants for the O(1D) + H2 → OH + H reaction, Chem. Phys. Lett. 278, 313–324.

    Article  CAS  Google Scholar 

  17. Hsu Y. T., Wang J. H., and Liu K. (1997) Reaction dynamics of O(1D) + H2, D2, and HD: Direct evidence for the elusive abstraction pathway and the estimation of its branching, J. Chem. Phys. 107, 2351–2356.

    CAS  Google Scholar 

  18. Alagia M., Balucani N., Cartechini L, Casavecchia P., van Kleef E.H., Volpi G.G., Kuntz P.J., and Sloan J.J. (1998) Crossed molecular beams and quasiclassical trajectory studies of the reaction O(1D) + H2(D2). J. Chem. Phys. 108, 6698–6708.

    Article  CAS  Google Scholar 

  19. Dobbyn A. J. and Knowles P. (1997) A comparative study of methods for describing non-adiabatic coupling: diabatic representation of the 1Σ1/1π HOH and HHO conical intersections, Mol. Phys. 91 1107–1124: Dobbyn A.J. and Knowles P. (1998) General Discussion, Faraday Discuss. 110, 247.

    CAS  Google Scholar 

  20. Balint-Kurti G.G, Gonzalez A.I., Goldfield E.M., and Gray S.K.(1998) Quantum reactive scattering of O(1D) + H2 and O(1D) + HD, Faraday Discuss. 110, 169–184.

    Article  CAS  Google Scholar 

  21. Gray S.K, Goldfield E.M., Schatz G.C, and Balint-Kurti G.G. (1999) Helicity decoupled quantum dynamics and capture model cross sections and rate constants for O(1D) + H2 → OH + H Phys. Chem. Chem. Phys. 1, 1141–1149.

    Article  CAS  Google Scholar 

  22. Drukkcr K. and Schatz G.C. (1999) Quantum scattering study of electronic Coriolis and nonadiabatic coupling effects in O(1D) + H2 → OH + H. J. Chem Phys. 111. 2451–2463.

    Google Scholar 

  23. Lee S.H. and Liu K. (1999) Effect of reagent rotation in O(1D) + H2 (v = 0,j): A sensitive probe of the accuracy of the ab initio excited surfaces ?, J. Chem. Phys. 111, 4351–4352.

    CAS  Google Scholar 

  24. Alexander A.J, Aoiz F.J., Banares L, Brouard M, and Simons J.P. (2000) Product rotational angular momentum polarization in the reaction O(1D2) + H2 → OH + H, Phys. Chem. Chem. Phys.2, 571–581.

    Article  CAS  Google Scholar 

  25. Liu X, Lin J.J., Harich S, and Yang X. (2000) Quantum state specific dynamics for the O(1D) + HD → OD + H reaction, J. Chem. Phys. 113, 1325–1328.

    CAS  Google Scholar 

  26. Liu X, Lin J.J, Harich S, Schatz G.C, and Yang X. (2000) A Quantum State-Resolved Insertion Reaction: O(1D) + H2(J = 0) → OH(v, N) + H(2S), Science 289, 1536–1538.

    CAS  Google Scholar 

  27. Honvault P. and Launay J.-M. (2001) A quantum-mechanical study of the dynamics of the O(1D) + H2 → OH + H insertion reaction, J. Chem. Phys. 114, 1057–1059.

    Article  CAS  Google Scholar 

  28. Aoiz F.J., Bañares L, Castillo J.F, Brouard M, Denzer W, Vallance C, Honvault P., Launay J.-M, Dobbyn A.J. and Knowles P. (2001) Insertion and Abstraction Pathways in the Reaction O(1D2) + H2 → OH + H, Phys. Rev. Lett. 86, 1729–1732.

    Article  CAS  Google Scholar 

  29. Castillo J.F., Hartke B., Werner H.-J., Aoiz F.J., Banaros L., and Martinez-Haya B. (1998) Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F + H2 → HF + H reaction on two ab initio potential energy surfaces, J. Chem. Phys. 109, 7224–7237.

    Article  CAS  Google Scholar 

  30. Martinez-Haya B., Aoiz F.J., Banarcs L., Honvault P., and Launay J.-M. (1999) Quantum mechanical and quasiclassical trajectory study of state-to-state differential cross sections for the F + D2 → DF + D reaction in the center-of-mass and laboratory frames, Phys. Chem. Chem. Phys. 1, 3415–3429.

    CAS  Google Scholar 

  31. Skoutcris D., Castillo J.F., and Manolopoulos D.E. (2000) ABC: a quantum reactive scattering program. Comput. Phys. Commun. 133, 128–135.

    Google Scholar 

  32. Castillo J.F., private communication.

    Google Scholar 

  33. Aoiz F.J., Banares L., Castillo J.F., Herrero V.J., Martinez-Haya B., Lin X., Lin J.J., Harich S.A., Wang C.C., Yang X., Honvault P., Launay, J.-M. (2002) The O(1D) + H2 reaction at 56 meV collision energy: a comparison between quantum mechanical, quasi classical trajectory and crossed beam results, J. Chem. Phys. 116, 10692–10703.

    Article  CAS  Google Scholar 

  34. Pederson L.A., Sehatz G.C., Hollebeek T., Ho T.S., Rabitz H., and Harding L.B. (2000) Potential Energy Surface of the State of NH2 and the Role of Excited States in the N(2D) + H2 Reaction, J. Phys. Chem. A 104, 2301–2307.

    Article  CAS  Google Scholar 

  35. Pederson L.A., Sehatz G.C., Ho T.S., Hollebeek T., Rabitz H.. Harding L.B.. and Lendvay G. (1999) Potential energy surface and quasiclassical trajectory studies of the N(2D) + H2 reaction, J. Chem. Phys. 110, 9091–9100.

    Article  CAS  Google Scholar 

  36. Alagia M., Balucani N., Cartechini L., Casavecchia P., Volpi G.G., Pederson L.A., Sehatz G.C., Lendvay G., Harding L.B., Hollebeek T., Ho T.S., Rabitz H. (1999) Exploring the reaction dynamics of nitrogen atoms: A combined crossed beam and theoretical study of N(2D) + D2 → ND + D, J. Chem. Phys. 110, 8857–8860.

    Article  CAS  Google Scholar 

  37. Umemoto H. (1998) Leaving-atom isotope effect in the reactions of N(22D) with isotopic hydrogens, Chem. Phys. Lett. 292 594–600.

    Article  CAS  Google Scholar 

  38. Umemoto H., Terada N., and Tanaka K. (2000) Verification of the insertion mechanism of N(22 D) into H-H bonds by the vibrational state distribution measurement of NH(X3Σ−,0> v >3), J. Chem. Phys. 112 5762–5766.

    Article  CAS  Google Scholar 

  39. Balucani N., Cartechini L., Capozza G., Segoloni E., Casavecchia P., Volpi G.G., Aoiz F.J., Bañarcs L., Honvault P., Launay J.-M. (2002) Quantum effects in the differential cross sections for the insertion reaction N(2D) + H2, Phys. Rev. Lett. 89 013201.1-4.

    Google Scholar 

  40. Honvault P. and Launay J.-M. (1999) A quantum-mechanical study of the dynamics of the N(2D) + H2 → NH + H reaction, J. Chem. Phys.111, 6665–6667.

    Article  CAS  Google Scholar 

  41. Suzuki T., Shihira Y., Dato T., Umemoto H., and Tsunashima S. (1993) Reaction of N(22D) and X(22P) with H2 and D2, J. Chem. Soc. Faraday Trans. 89, 995–999.

    CAS  Google Scholar 

  42. Lepetit B. and Launay J.-M. (1991) Quantum mechanical study of the reaction He + H +2 → HeH++ H with hypcrsphcrical coordinates, J. Chem. Phys. 95, 5159–5168.

    Article  CAS  Google Scholar 

  43. Huarte-Larrañaga F., Giménez X., Lucas J.M., Aguilar A., and Launay J.-M. (2000) Detailed Energy Dependences of Cross Sections and Rotational Distributions for the Ne + H +2 NeH+ + H Reaction, J. Phys. Chem. A 104, 10227–10233.

    Google Scholar 

  44. Russel C.L. and Manolopoulos D.E. (1999) Time-dependent wave packet study of the N+ + H2 reaction, J. Chem. Phys. 110, 177–187.

    Google Scholar 

  45. Zhang Y.C., Zhan L.X., Zhang Q.G., Zhu W., and Zhang J.Z.H. (1999) Quantum wavepacket calculation for the ion molecule reaction N+ + H2 → NH+ + H, Chem. Phys. Lett. 300, 27–32.

    CAS  Google Scholar 

  46. Bussery-Honvault B., Honvault P., and Launay J.-M. (2001) A study of the C(1D) + H2 → CH + H reaction: Global potential energy surface and quantum dynamics, J. Chem. Phys. 115, 10701–10708.

    Article  CAS  Google Scholar 

  47. Banares L., Aoiz F.J., Honvault P., Bussery-Honvault B., and Launay J.-M. (2003) Quantum mechanical and quasi-classical trajectory study of the C(1D) + H2 reaction dynamics, J. Chem. Phys. 118, 565–568.

    CAS  Google Scholar 

  48. P. Soldán. M.T. Cvitas, J.M. Hutson. P. Honvault, J.-M. Launay (2002) Quantum dynamics of ultracold Na + Na2 collisions Phys. Rev. Letters 89, 153201.1–4.

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. PALMS, UMR, 6627 du CNRS, Université de Rennes 1, Campus de Beaulieu, 35042, Rennes Cedex, France

    Pascal Honvault & Jean-Michel Launay

Authors
  1. Pascal Honvault
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Jean-Michel Launay
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Department of Chemistry, University of Perugia, Perugia, Italy

    Antonio Lagana

  2. Institute of Chemistry, Chemical Research Center, Budapest, Hungary

    Gyögy Lendvay

Rights and permissions

Reprints and permissions

Copyright information

© 2004 Kluwer Academic Publishers

About this paper

Cite this paper

Honvault, P., Launay, JM. (2004). Quantum Dynamics of Insertion Reactions. In: Lagana, A., Lendvay, G. (eds) Theory of Chemical Reaction Dynamics. NATO Science Series II: Mathematics, Physics and Chemistry, vol 145. Springer, Dordrecht. https://doi.org/10.1007/1-4020-2165-8_8

Download citation

Publish with us

Policies and ethics

Search

Navigation