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

Molecular structure is often considered as emerging from the decoherence effect of environment. Electrons are part environment nuclei in a molecule. In this work, their contribution to classical-like geometrical relationships observed between molecular systems investigated. Reduced density matrix (RDM) elements evaluated electron-nucleus wave functions. The computational results show that electrons play role localization around specific geometries. Although electronic alone cannot explain symmetry-broken isomers, it can contribute dynamical stability by reducing off-diagonal RDM elements.