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Intrinsic reaction coordinate calculations for reaction paths possessing branching points
Authors:Enric Bosch  Miquel Moreno  Jos  M Lluch and Juan Bertr  n
Institution:

Departament de Quimica, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona, Spain

Abstract:A 3-21+G energy surface corresponding to the proton transfer reaction in the hydroperoxyl anion solvated by one water molecule presents interesting topological features. In particular the intrinsic reaction coordinate that begins at the transition state does not lead to a minimum but to a saddle point of second order passing through two branching points. A new strategy to obtain the true reaction path in these cases is proposed.
Keywords:
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