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Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 2021

Electrons as an environment for nuclei 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. 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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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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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. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (159), pp.9. ⟨hal-02948537v4⟩
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