Accession Number:

AD1104935

Title:

The Influence of the Solvent's Mass on the Location of the Dividing Surface for a Model Hamiltonian

Descriptive Note:

Journal Article - Open Access

Corporate Author:

University of Bristol Bristol United Kingdom

Report Date:

2019-04-22

Pagination or Media Count:

6.0

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.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE