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Reaction and Molecular Dynamics pp 74–87Cite as

Time Dependent Quantum Approaches to Chemical Reactivity

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Part of the book series: Lecture Notes in Chemistry ((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.

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Author information

Authors and Affiliations

  1. School of Chemistry, University of Bristol, Bristol, BS8 1TS, Great Britain

    Gabriel G. Balint-Kurti

Authors
  1. Gabriel G. Balint-Kurti
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Editor information

Editors and Affiliations

  1. Dipartimento di Chimica, Università di Perugia, Via Elce di Sotto 8, Perugia, Italy

    Antonio Laganà

  2. Departamento de Química, Universidade de Coimbra, Coimbra, 3049, Portugal

    Antonio Riganelli

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© 2000 Springer-Verlag Berlin Heidelberg

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Balint-Kurti, G.G. (2000). Time Dependent Quantum Approaches to Chemical Reactivity. In: Laganà, A., Riganelli, A. (eds) Reaction and Molecular Dynamics. Lecture Notes in Chemistry, vol 75. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-57051-3_5

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  • DOI: https://doi.org/10.1007/978-3-642-57051-3_5

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-41202-1

  • Online ISBN: 978-3-642-57051-3

  • eBook Packages: Springer Book Archive

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