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Reaction Dynamics of Polyatomic Systems: FROM A + BCD → AB + CD to X + YCZ3 → XY + CZ3

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Theory of Chemical Reaction Dynamics

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

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Abstract

Over the last decade, advances in quantum dynamics, notably the development of the initial state selected time-dependent wave packet method, coupled with advances in constructing ab initio potential energy surfaces, have made it possible for some four-atom reactions to be addressed from first principles, in their full six internal degrees of freedom. Attempts have been made to extend the time-dependent wave packet method to reactions with more internal degrees of freedom. Here, we review the full-dimensional theory for the A + BCD four-atom reaction and use it to guide the reduced-dimensionality treatment of the X + YCZ3 reaction. Comparison of rigorous calculations with recent experiments are presented for (a) the benchmark H + H2O abstraction reaction, and (b) the H + CH4 → H2 + CH3 reaction.

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Author information

Authors and Affiliations

  1. Department of Computational Science, National University of Singapore, Kent Ridge, Singapore, 119260

    Dong H. Zhang & Minghui Yang

  2. Research School of Chemistry, Australian National University, Canberra, ACT, 0200, Australia

    Michael A. Collins

  3. Department of Chemistry, National University of Singapore, Kent Ridge, Singapore, 119260

    Soo-Y. Lee

Authors
  1. Dong H. Zhang
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  2. Minghui Yang
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  3. Michael A. Collins
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  4. Soo-Y. Lee
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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

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© 2004 Kluwer Academic Publishers

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Zhang, D.H., Yang, M., Collins, M.A., Lee, SY. (2004). Reaction Dynamics of Polyatomic Systems: FROM A + BCD → AB + CD to X + YCZ3 → XY + CZ3. 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_13

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