Influence of the molecular structure on the electronic coherence triggered by ionization

Ultrafast dynamics of the electron density of a molecule can be initiated by the creation of an electronic states superposition. The strong correlation between the nuclear and electronic motion induces a fast decoherence within just a few femtoseconds, making the experimental observation of electronic oscillations challenging. In order to find suitable molecules we presented in a previous publication an efficient algorithm to compute the time evolution of the electronic coherence created by the ionization of a molecule using an efficient semiclassical method for the nuclear dynamics in combination with a high-level ab initio evaluation of the electronic structure. We propose here to apply this algorithm to a new molecular dataset to investigate the influence of the molecular structure on the duration of the electronic coherence. The explored chemical space has been constructed by defining various carbon-based skeletons and substituents to systematically build all possible combinations. In addition we studied molecules found in the literature for which the electronic dynamics has been only evaluated in the absence of nuclear motion.