Quantum Dynamics of the Three-Dimensional F + H2 Reaction: Wavefunction Density Analysis

  • Joe F. McNutt
  • Robert E. Wyatt

Abstract

During the past decade, many new results have been obtained on the dynamics of elementary chemical reactions. One of the most intensively studied reactions continues to be the process F + H2(v,j) → FH(v′,j′) + H. Many experimental and theoretical results on this reaction have been discussed in recent reviews.1,2 On the experimental side, the F + H2 reaction with isotopic variants has been studied under chemical laser conditions,3-5 through IR chemiluminescence,6,7 and in crossed molecular beam machines.8,9 Recent crossed beam studies by Sparks et al. 9 are particularly relevant to the present study and will be discussed in more detail later in this section. On the theoretical side, very extensive quasiclassical trajectory studies on a number of potential surfaces have provided many new dynamical results for the three-dimensional reactions.1,2,10 The first quantum collinear studies11-13 of this reaction showed a dramatic difference from the low-energy quasiclassical results12 for the collinear reaction. At these low energies, there is a sharp resonance in the quantum mechanical v=0→v′=2 reaction probability curve, followed by a slow growth In the 0 → 3 reaction probability. The 0 → 2 resonance is the most striking feature of the low-energy collinear reaction. Since these first quantum collinear studies, many other quantum studies of the collinear reaction have appeared.14-16 Connor has recently presented a comprehensive review of these results.16 In attempting to understand the origin of the 0 → 2 collinear resonnance, Latham et al. 15 displayed plots of the scattering wavefunction and flux in the interaction region. In addition, Hayes and Walker17 have recently found that removal of the 0.05 eV entrance-channel barrier destroys this sharp resonance feature.

Keywords

Total Angular Momentum Product Tube Morse Oscillator Vibrational Density Quantum Mechanical Study 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1981

Authors and Affiliations

  • Joe F. McNutt
    • 1
  • Robert E. Wyatt
    • 1
  1. 1.Institute for Theoretical Chemistry, Department of ChemistryThe University of TexasAustinUSA

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