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

Cassam-Chenai, Patrick and Mátyus, Edit (2021) Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure. THEORETICAL CHEMISTRY ACCOUNTS, 140 (12). ISSN 1432-881X

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Abstract

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

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