The influence of the solvent's mass on the location of the dividing surface for a model Hamiltonian

R. Garcia-Meseguer, B. K. Carpenter*, S. Wiggins

*Corresponding author for this work

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Abstract

The Transition State dividing surface is a key concept, not only for the precise calculation of the rate constant of a reaction, but also for the proper prediction of product ratios. The correct location of this surface is defined by the requirement that reactive trajectories do not recross it. In the case of reactions in solution the solvent plays an important role in the location of the dividing surface. In this paper we show with the aid of a model Hamiltonian that the effective mass of the solvent can dramatically change the location of the dividing surface.

Original languageEnglish
Article number100030
Number of pages6
JournalChemical Physics Letters: X
Volume3
Early online date22 Apr 2019
DOIs
Publication statusPublished - 1 Jul 2019

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Keywords

  • Dividing surface
  • Dynamical systems
  • Reactions in solution

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