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

Garcia-Mesguer, R., Carpenter, B.K. ORCID: https://orcid.org/0000-0002-5470-0278 and Wiggins, S. 2019. The influence of the solvent's mass on the location of the dividing surface for a model Hamiltonian. Chemical Physics Letters: X , 100030. 10.1016/j.cpletx.2019.100030

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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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Publisher:	Elsevier
ISSN:	2590-1419
Funders:	EPSRC, ONR
Date of First Compliant Deposit:	29 April 2019
Date of Acceptance:	17 April 2019
Last Modified:	05 Aug 2024 14:28
URI:	https://orca.cardiff.ac.uk/id/eprint/121965

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