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{Tran:2021:10.1038/s42004-021-00485-3,
author = {Tran, T and Worth, G and Robb, M},
doi = {10.1038/s42004-021-00485-3},
journal = {Communications Chemistry},
title = {Control of nuclear dynamics in the benzene cation by electronic wavepacket composition},
url = {http://dx.doi.org/10.1038/s42004-021-00485-3},
volume = {4},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The study of coupled electron-nuclear dynamics driven by coherent superpositions of electronic states is now possible in attosecond science experiments. The objective is to understand the electronic control of chemical reactivity. In this work we report coherent 8-state non-adiabatic electron-nuclear dynamics simulations of the benzene radical cation. The computations were inspired by the extreme ultraviolet (XUV) experimental results in which all 8 electronic states were prepared with significant population. Our objective was to study the nuclear dynamics using various bespoke coherent electronic state superpositions as initial conditions in the Quantum-Ehrenfest method. The original XUV measurements were supported by Multi-configuration time-dependent Hartree (MCTDH) simulations, which suggested a model of successive passage through conical intersections. The present computations support a complementary model where non-adiabatic events are seen far from a conical intersection and are controlled by electron dynamics involving non-adjacent adiabatic states. It proves to be possible to identify two superpositions that can be linked with two possible fragmentation paths.
AU  - Tran,T
AU  - Worth,G
AU  - Robb,M
DO  - 10.1038/s42004-021-00485-3
PY  - 2021///
SN  - 2399-3669
TI  - Control of nuclear dynamics in the benzene cation by electronic wavepacket composition
T2  - Communications Chemistry
UR  - http://dx.doi.org/10.1038/s42004-021-00485-3
UR  - http://hdl.handle.net/10044/1/87347
VL  - 4
ER  -
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