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research article

How to Find Molecules with Long-lasting Charge Migration?

Scheidegger, Alan  
•
V. Golubev, Nikolay
•
Vanicek, Jiri  
April 1, 2023
Chimia

Under certain conditions, the ionization of a molecule may create a superposition of electronic states, leading to ultrafast electron dynamics. If controlled, this motion could be used in attochemistry applications, but it has been shown that the decoherence induced by the nuclear motion typically happens in just a few femto-seconds. We recently developed an efficient algorithm for finding molecules exhibiting long-lasting electronic coherence and charge migration across the molecular structure after valence ionization. Here, we first explain why the but-3-ynal molecule is a promising candidate to study this type of ultrafast electron dynamics. Then, we use the 3-oxopropanenitrile molecule, which does not show long-lasting charge migration in any of three different ionization scenarios, as an example demonstrating that several different properties must be fulfilled simultane-ously to make the attochemistry applications possible.

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Type
research article
DOI
10.2533/chimia.2023.201
Web of Science ID

WOS:000982266400004

Author(s)
Scheidegger, Alan  
V. Golubev, Nikolay
Vanicek, Jiri  
Date Issued

2023-04-01

Publisher

SWISS CHEMICAL SOC

Published in
Chimia
Volume

77

Issue

4

Start page

201

End page

205

Subjects

Chemistry, Multidisciplinary

•

Chemistry

•

attochemistry

•

first-principles calculations

•

semiclassical methods

•

ultrafast electron dynamics

•

peptide cations

•

dynamics

•

energies

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCPT  
Available on Infoscience
June 19, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/198353
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