How Reactants Polarization Can Be Used to Change and Unravel Chemical Reactivity

Autor:	James M. Haigh, F. Javier Aoiz, Jesus Aldegunde, Brian K. Kendrick, Marcelo P. de Miranda, V. Sáez-Rábanos
Rok vydání:	2005
Předmět:	Reaction mechanism Scattering Chemistry Computational chemistry Product (mathematics) Trajectory Reactivity (chemistry) Statistical physics Physics::Chemical Physics Physical and Theoretical Chemistry Polarization (electrochemistry) Quantum Rotation (mathematics)
Zdroj:	The Journal of Physical Chemistry A. 109:6200-6217
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp0512208
Popis:	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 + D 2 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a9038191f191f08b3a9902123ca15ae https://doi.org/10.1021/jp0512208 Zobrazit plný text záznamu