Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure
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.
Keywords
Cite
@article{arxiv.2011.10312,
title = {Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure},
author = {Patrick Cassam-Chenaï and Edit Mátyus},
journal= {arXiv preprint arXiv:2011.10312},
year = {2021}
}
Comments
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, In press