The Damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths

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Title: The Damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths
Authors: Robb, M
Jenkins, AJ
Item Type: Journal Article
Abstract: An implementation of the Ehrenfest method with damped velocity is discussed. The method is then applied to study the non-adiabatic reaction paths for two simple chemical systems: the isomerization of the allene radical cation in its excited state and the channel 3 photochemical transformation of benzene to benzvalene. For both systems the initial conditions for the Ehrenfest trajectory were either an adiabatic eigenstate with the geometry close to a conical intersection, or a superposition of eigenstates at the geometry close to a conical intersection. In allene we were able to show that the adiabatic reaction, which passes through a conical intersection, stimulates electron dynamics. In benzene we were able to show the importance of the phase at the conical intersection for the generation of the benzevalene intermediate.
Issue Date: 15-Mar-2019
Date of Acceptance: 7-Feb-2019
URI: http://hdl.handle.net/10044/1/67140
DOI: https://dx.doi.org/10.1016/j.comptc.2019.02.004
ISSN: 0166-1280
Publisher: Elsevier
Start Page: 53
End Page: 61
Journal / Book Title: Computational and Theoretical Chemistry
Volume: 1152
Copyright Statement: © 2019 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/BY/4.0/).
Keywords: 0306 Physical Chemistry (Incl. Structural)
0307 Theoretical And Computational Chemistry
Publication Status: Published
Online Publication Date: 2019-02-08
Appears in Collections:Chemistry
Faculty of Natural Sciences



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