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The steering of molecules in simple dissociation reactions
Authors:G.R Darling   M Kay  S Holloway  
Affiliation:

Surface Science Research Centre, The University of Liverpool, Liverpool L69 3BX, UK

Abstract:
The effectiveness of steering in simple dissociation reactions has been studied by performing classical and quantum simulations on a wide range of model potentials. By parametrically varying the PES landscape, it is shown how trends in the translational energy dependence of the dissociation probability may be related to particular topographical features. The relationship between the strength of attractive and repulsive regions determines the force which a molecule feels, but in addition we show that the range of the force helps determine the degree of repositioning and reorientation. The presence of wells along the reaction coordinate is considered, and it is shown how the snarled trajectories which frequently result relate to precursor-like behaviour even in the absence of dissipative processes.
Keywords:Molecular dynamics   Dissociation   Computer simulation   Probability   Bond strength (chemical)   Molecular orientation   Atomistic dynamics   Translational energy
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