Trajectory studies of SN2 nucleophilic substitution. IX. Microscopic reaction pathways and kinetics for Cl-+CH3Br

Yanfei Wang, William L. Hase, Haobin Wang

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Abstract

Classical trajectories and the analytic potential energy function PES1(Br)18 were used to study the dynamics and kinetics of the Cl-+CH3Br→ClCH3+Br- reaction. The aim was to determine how the microscopic mechanisms for the reaction depend on the Cl-+CH3Br relative translational energy Erel and the CH3Br vibrational and rotational temperatures Tv and Tr. Reaction cross sections, rate constants, and product energy partitioning distributions were determined as functions of Erel, Tv, and Tr.

Original languageEnglish
Pages (from-to)2688-2695
Number of pages8
JournalJournal of Chemical Physics
Volume118
Issue number6
DOIs
StatePublished - Feb 8 2003

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