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Molecular structure is often considered as emerging from the decoherenceeffect of the environment. Electrons are part of the environment of the nucleiin a molecule. In this work, their contribution to the classical-likegeometrical relationships often observed between nuclei in molecular systems isinvestigated. Reduced density matrix (RDM) elements are evaluated fromelectron-nucleus wave functions. The computational results show that theelectrons play a role in the localization of the nuclei around specificgeometries. Although the electronic environment alone cannot explain molecularsymmetry-broken isomers, it can contribute to their dynamical stability byreducing off-diagonal RDM elements.

Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure