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

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

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García Meseguer, Rafael; Carpenter, Barry K.; Wiggins, Stephen

Aquest document és un/a article, creat/da en: 2019

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.

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