How to find molecules with long-lasting charge migration?
arXiv:2302.08435 · doi:10.2533/chimia.2023.201
Abstract
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.
arXiv comment6 pages, 3 figures
References in corpus (6)
- Decoherence and Revival in Attosecond Charge Migration Driven by Non-adiabatic Dynamics
- Single-Hessian thawed Gaussian approximation: The missing rung on the ladder
- Core-valence attosecond transient absorption spectroscopy of polyatomic molecules
- On-the-fly ab initio semiclassical evaluation of electronic coherences in polyatomic molecules reveals a simple mechanism of decoherence
- Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
- Attochemistry Regulation of Charge Migration