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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.
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https://hal.archives-ouvertes.fr/hal-02948537
Contributor : Patrick Cassam-Chenaï <>
Submitted on : Thursday, November 19, 2020 - 11:45:37 AM
Last modification on : Tuesday, January 12, 2021 - 10:37:44 AM

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  • HAL Id : hal-02948537, version 3
  • ARXIV : 2011.10312

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Patrick Cassam-Chenaï, Edit Mátyus. Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure. 2020. ⟨hal-02948537v3⟩

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