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

Yanfei Wang; William L. Hase; Haobin Wang

doi:10.1063/1.1535890

Trajectory studies of S_N2 nucleophilic substitution. IX. Microscopic reaction pathways and kinetics for Cl^-+CH₃Br

Yanfei Wang, William L. Hase, Haobin Wang

Chemistry and Biochemistry

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47 Scopus citations

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 E_rel and the CH₃Br vibrational and rotational temperatures T_v and T_r. Reaction cross sections, rate constants, and product energy partitioning distributions were determined as functions of E_rel, T_v, and T_r.

Original language	English
Pages (from-to)	2688-2695
Number of pages	8
Journal	Journal of Chemical Physics
Volume	118
Issue number	6
DOIs	https://doi.org/10.1063/1.1535890
State	Published - Feb 8 2003

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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.",

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AU - Hase, William L.

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N2 - 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.

AB - 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.

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JF - The Journal of Chemical Physics

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Trajectory studies of S_N2 nucleophilic substitution. IX. Microscopic reaction pathways and kinetics for Cl^-+CH₃Br

Abstract

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