Imperial College London
Alternate

Professor Mike Robb, FRS

Faculty of Natural Sciences, Department of Chemistry

Chair in Chemistry
 
 
 
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Contact

 

+44 (0)20 7594 5757mike.robb Website

 
 
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Location

 

301cMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Robb:2019:10.1016/j.comptc.2019.02.004,
author = {Robb, M and Jenkins, AJ},
doi = {10.1016/j.comptc.2019.02.004},
journal = {Computational and Theoretical Chemistry},
pages = {53--61},
title = {The Damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths},
url = {http://dx.doi.org/10.1016/j.comptc.2019.02.004},
volume = {1152},
year = {2019}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Robb,M
AU  - Jenkins,AJ
DO  - 10.1016/j.comptc.2019.02.004
EP  - 61
PY  - 2019///
SN  - 0166-1280
SP  - 53
TI  - The Damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths
T2  - Computational and Theoretical Chemistry
UR  - http://dx.doi.org/10.1016/j.comptc.2019.02.004
UR  - http://hdl.handle.net/10044/1/67140
VL  - 1152
ER  -
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