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How reactants polarization can be used to change and unravel chemical reactivity.

Research paper by Jesús J Aldegunde, Marcelo P MP de Miranda, James M JM Haigh, Brian K BK Kendrick, V V Saez-Rabanos, F Javier FJ Aoiz

Indexed on: 13 Jul '06Published on: 13 Jul '06Published in: Journal of Physical Chemistry A



Abstract

This article presents theoretical methods for the description of the directional effect of reactant rotation on the reactivity of atom-diatom systems and suggests an experiment that could be used to test theoretical predictions. The theory can be used in conjunction with both quantum reactive scattering and quasiclassical trajectory calculations, and is stated in general terms, which allows it to deal with arbitrary reactant polarizations. The illustrative results obtained for the benchmark H + D2 reaction are also presented and show that under experimentally achievable conditions one can largely control reactive cross sections and product state distributions, while at the same time gaining valuable and at times surprising information on the reaction mechanism.