  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 femtoseconds. 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 simultaneously to make the attochemistry
applications possible.
