Time Dependent Quantum Approaches to Chemical Reactivity

  • Gabriel G. Balint-Kurti
Part of the Lecture Notes in Chemistry book series (LNC, volume 75)

Abstract

Time dependent approaches to quantum reactive scattering are becoming increasingly popular. Here we give a description of basic equations and technical aspects of numerical implementations. More in detail we discuss the following arguments:
  • wavepacket propagation. Solving the time-dependent Schrodinger equation.

  • Expansion of the propagator.

  • Energy resolution and energy range of a wavepacket.

  • The wavefunction and the wavepacket.

  • The Hamiltonian.

  • The radial kinetic energy terms.

  • The angular kinetic energy terms.

  • Preparation of the initial wavepacket.

  • Analysis of the product states. Calculation of S matrix.

  • Reactant and Product coordinate system.

  • Calculation for J > 0, centrifugal coupling and helicity decoupling.

  • Angular basis functions and angula grids.

  • Cross sections and reaction probabilities.

  • Fourier transforms: Absorbing the wavepacket at grid edge.

  • Formsof Complex absorbing potential.

  • J-shifting and capture models for estimating cross sections.

  • New Developments and examples.

Keywords

Sine Cose Aliasing Meijer 

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References

  1. 1.
    R. Kosloff, J. Phys. Chem.92, 2087 (1988).CrossRefGoogle Scholar
  2. 2.
    G. G. Balint-Kurti, R. N. Dixon and C. C. Marston, Internat. Rev. Phys. Chem.11, 317 (1992).CrossRefGoogle Scholar
  3. 3.
    C. C. Marston and G. G. Balint-Kurti, J. Chem. Phys.91, 3571 (1989).CrossRefGoogle Scholar
  4. 4.
    J. C. Light, I. P. Hamilton, and V. J. Lill, J. Chem. Phys.82, 1400 (1985).CrossRefGoogle Scholar
  5. 5.
    G. G. Balint-Kurti and M. Shapiro, J. Chem. Phys.61, 137 (1981).Google Scholar
  6. 6.
    F. Gögtas, G. G. Balint-Kurti and C. C. MarstonQuantum Chemistry Program Exchange, Program No. 647; published in QCPE Bulletin, 14 (1994).Google Scholar
  7. 7.
    Program available at thehttp://www.bris.ac.uk/Depts/Chemistry/staff/ggbk.htmlWeb address.
  8. 8.
    G. G. Balint-Kurti, R. N. Dixon and C. C. Marston, J. Chem. Soc. Faraday Transactions86, 1741 (1990).CrossRefGoogle Scholar
  9. 9.
    A. J. H. M. Meijer, E. Goldfield, S. K. Gray and G. G. Balint-Kurti, Chem. Phys. Letters293, 270 (1998).CrossRefGoogle Scholar
  10. 10.
    G. G. Balint-Kurti, in International review of Science, Series II, Vol. 1.Eds. A.D. Buckingham and C.A. Coulson (Butterworths), page 286 (1975).Google Scholar
  11. 11.
    A. R. Offer and G. G. Balint-Kurti, J. Chem. Phys. 101, 10416 (1994).CrossRefGoogle Scholar
  12. 12.
    Á. Vibók and G. G. Balint-Kurti, J. Chem. Phys.96, 7615 (1992).CrossRefGoogle Scholar
  13. 13.
    Á. Vibók and G. G. Balint-Kurti, J. Phys. Chem.96, 8712 (1992).CrossRefGoogle Scholar
  14. 14.
    S. K. Gray and G. G. Balint-Kurti, J. Chem. Phys.108, 950 (1998).CrossRefGoogle Scholar
  15. 15.
    G. G. Balint-Kurti, S. K. Gray, E. Goldfield and A. I. Gonzalez, J. Chem. Soc. Faraday Trans110, 169 (1998).Google Scholar
  16. 16.
    G. G. Balint-Kurti, F. Gögtas, S. P. Mort, A. R. Offer, A. Laganà and O. Gervasi, J. Chem. Phys.99, 9567 (1993).CrossRefGoogle Scholar
  17. 17.
    S. K. Gray, E. M. Goldfield, G. C. Schatz and G. G. Balint-Kurti, Phys. Chem. Chem. Phys. 1, 1141 (1999).CrossRefGoogle Scholar
  18. 18.
    F. Gögtas, G. G. Balint-Kurti and A. R. Offer, J. Chem. Phys.104, 7927 (1996).CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2000

Authors and Affiliations

  • Gabriel G. Balint-Kurti
    • 1
  1. 1.School of ChemistryUniversity of BristolBristolGreat Britain

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