How to Find Molecules with Long-lasting Charge Migration?

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