Nonstatistical dynamics on potentials exhibiting reaction path bifurcations and valley-ridge inflection points

Collins, Peter, Carpenter, Barry K. ORCID: https://orcid.org/0000-0002-5470-0278, Ezra, Gregory S. and Wiggins, Stephen 2013. Nonstatistical dynamics on potentials exhibiting reaction path bifurcations and valley-ridge inflection points. Journal of Chemical Physics 139 (15) , 154108. 10.1063/1.4825155

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Abstract

We study reaction dynamics on a model potential energy surface exhibiting post-transition state bifurcation in the vicinity of a valley ridge inflection (VRI) point. We compute fractional yields of products reached after the VRI region is traversed, both with and without dissipation. It is found that apparently minor variations in the potential lead to significant changes in the reaction dynamics. Moreover, when dissipative effects are incorporated, the product ratio depends in a complicated and highly non-monotonic fashion on the dissipation parameter. Dynamics in the vicinity of the VRI point itself play essentially no role in determining the product ratio, except in the highly dissipative regime.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Subjects:	Q Science > QD Chemistry
Additional Information:	Pdf uploaded in accordance with publisher's policy at http://www.sherpa.ac.uk/romeo/issn/0021-9606/ (accessed 21/02/2014).
Publisher:	American Institute of Physics
ISSN:	0021-9606
Funders:	EPSRC, NSF
Date of First Compliant Deposit:	30 March 2016
Last Modified:	03 May 2023 15:16
URI:	https://orca.cardiff.ac.uk/id/eprint/52169

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