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Quantum-Classical Methods: a Quantum-Classical Approach to Diatom-Diatom Reactive Scattering and VV Energy Transfer

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Reaction and Molecular Dynamics

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 75))

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Abstract

A semiclassical method to study both reactive scattering and vibrational energy transfer in diatom-diatom collisions is illustrated. The vibrations of the two reagents are treated quantum mechanically by means of an exact solution of the time dependent Schrödinger equation, while translational and rotational motions are treated classically. An effective semiclassical Hamiltonian approach is used to couple quantum and classical degrees of freedom. As an example application of the method to the reaction H2 + CN is shown.

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References

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Author information

Authors and Affiliations

  1. Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, DK-2100 Ø, Copenhagen, Denmark

    Cecilia Coletti & Gert D. Billing

Authors
  1. Cecilia Coletti
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  2. Gert D. Billing
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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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Coletti, C., Billing, G.D. (2000). Quantum-Classical Methods: a Quantum-Classical Approach to Diatom-Diatom Reactive Scattering and VV Energy Transfer. 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_18

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  • DOI: https://doi.org/10.1007/978-3-642-57051-3_18

  • 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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