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

doi:10.1016/j.cpletx.2019.100030

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

Research output: Contribution to journal › Article (Academic Journal) › peer-review

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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 language	English
Article number	100030
Number of pages	6
Journal	Chemical Physics Letters: X
Volume	3
Early online date	22 Apr 2019
DOIs	https://doi.org/10.1016/j.cpletx.2019.100030
Publication status	Published - 1 Jul 2019

Keywords

Dividing surface
Dynamical systems
Reactions in solution

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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.",

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AU - Garcia-Meseguer, R.

AU - Carpenter, B. K.

AU - Wiggins, S.

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Y1 - 2019/7/1

N2 - 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.

AB - 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.

KW - Dividing surface

KW - Dynamical systems

KW - Reactions in solution

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DO - 10.1016/j.cpletx.2019.100030

M3 - Article (Academic Journal)

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VL - 3

JO - Chemical Physics Letters: X

JF - Chemical Physics Letters: X

M1 - 100030

ER -

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

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Keywords

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