Imperial College London
Professor Michael Bearpark

ProfessorMichaelBearpark

Faculty of Natural Sciences, Department of Chemistry

Professor & Director of User Engagement
 
 
 
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Contact

 

+44 (0)20 7594 5727m.bearpark

 
 
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Location

 

110AMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Jenkins:2016:10.1063/1.4943273,
author = {Jenkins, AJ and Vacher, M and Bearpark, MJ and Robb, MA},
doi = {10.1063/1.4943273},
journal = {Journal of Chemical Physics},
title = {Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations},
url = {http://dx.doi.org/10.1063/1.4943273},
volume = {144},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - We simulate electron dynamics following ionization in 2-phenyl-ethyl-amine and 2-phenylethyl-N,N-dimethylamine as examples of systems where 3 coupled cationic states are involved. We study two nuclear effects on electron dynamics: (i) coupled electron-nuclear motion and (ii) nuclear spatial delocalization as a result of the zero-point energy in the neutral molecule. Within the Ehrenfest approximation, our calculations show that the coherent electron dynamics in these molecules is not lost as a result of coupled electron-nuclear motion. In contrast, as a result of nuclear spatial delocalization, dephasing of the oscillations occurs on a time scale of only a few fs, long before any significant nuclear motion can occur. The results have been rationalized using a semi-quantitative model based upon the gradients of the potential energy surfaces.
AU  - Jenkins,AJ
AU  - Vacher,M
AU  - Bearpark,MJ
AU  - Robb,MA
DO  - 10.1063/1.4943273
PY  - 2016///
SN  - 1089-7690
TI  - Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/1.4943273
UR  - http://hdl.handle.net/10044/1/32356
VL  - 144
ER  -
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