Imperial College London
Dr João Pedro Malhado

DrJoão PedroMalhado

Faculty of Natural Sciences, Department of Chemistry

Senior Teaching Fellow
 
 
 
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Contact

 

malhado

 
 
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Location

 

248ChemistrySouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Vacher:2017:10.1103/PhysRevLett.118.083001,
author = {Vacher, M and Bearpark, M and Robb, MA and Malhado, JP},
doi = {10.1103/PhysRevLett.118.083001},
journal = {Physical Review Letters},
pages = {1--5},
title = {Electron dynamics upon ionisation of polyatomic molecules: Coupling to quantum nuclear motion and decoherence},
url = {http://dx.doi.org/10.1103/PhysRevLett.118.083001},
volume = {118},
year = {2017}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Knowledge about the electronic motion in molecules is essential for our understanding of chemicalreactions and biological processes.  The advent of attosecond techniques opens up the possibility toinduce electronic motion, observe it in real time and potentially steer it.  A fundamental questionremains the factors influencing electronic decoherence and the role played by nuclear motion in thisprocess.  Here, we simulate the dynamics upon ionisation of the polyatomic molecules para-xyleneand modified bismethylene-adamantane, with a quantum mechanical treatment of both electron andnuclear dynamics using the direct dynamics variational multi-configuration Gaussian method.  Oursimulations give new important physical insights about the expected decoherence process.  We haveshown that the decoherence of electron dynamics happens on the time scale of a few femtoseconds,with the interplay of different mechanisms:  thedephasingis responsible for the fast decoherencewhile thenuclear overlap decaymay actually help maintaining it and is responsible for small revivals.
AU  - Vacher,M
AU  - Bearpark,M
AU  - Robb,MA
AU  - Malhado,JP
DO  - 10.1103/PhysRevLett.118.083001
EP  - 5
PY  - 2017///
SN  - 1079-7114
SP  - 1
TI  - Electron dynamics upon ionisation of polyatomic molecules: Coupling to quantum nuclear motion and decoherence
T2  - Physical Review Letters
UR  - http://dx.doi.org/10.1103/PhysRevLett.118.083001
UR  - https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.118.083001
UR  - http://hdl.handle.net/10044/1/44232
VL  - 118
ER  -
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