Initial value semiclassical approaches to reactive and non reactive transition probabilities

  • Authors:

  • N. Faginas Lago;A. Laganà

  • Affiliations:

  • Dipartimento di Chimica, Università di Perugia, Perugia, Italy;Dipartimento di Chimica, Università di Perugia, Perugia, Italy

  • Venue:
  • ICCS'03 Proceedings of the 2003 international conference on Computational science: PartII
  • Year:
  • 2003

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Abstract

Semiclassical initial value representations (IVR) of the S matrix elements for state to state transitions provide a practical way for incorporating quantum mechanical effects into the classical estimate of the transition probability of elementary chemical processes. This semiclassical IVR approach applies to the study of the reactive and non-reactive transitions in atom diatom collisions. As a case study the collinear H + Cl2 reaction is considered.