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Pré-Publication, Document De Travail Année : 2020

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

Résumé

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. Here, we investigate their contribution to the classical-like geometrical relationships often observed between nuclei in molecular systems. Our numerical computations of reduced density matrix (RDM) elements are made from accurate all-particle wave functions. However, we found that, as in the Born-Oppenheimer picture, the electrons play an essential rôle in localizing nuclei in specific "equilibrium" geometries. Although the electronic environment alone cannot explain molecular symmetry-broken isomers, it can contribute to their dynamical stability by significantly reducing off-diagonal RDM elements.
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Dates et versions

hal-02948537 , version 2 (29-09-2020)
hal-02948537 , version 3 (19-11-2020)
hal-02948537 , version 4 (08-11-2021)

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  • HAL Id : hal-02948537 , version 2

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Patrick Cassam-Chenaï. Electrons as a nuclear environment within molecules: a quantitative assessment of their contribution to a classical-like molecular structure. 2020. ⟨hal-02948537v2⟩
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