Orientational decoherence within molecules and emergence of the molecular shape

Edit Mátyus (1) , Patrick Cassam-Chenaï (2)

1 ELTE - Eötvös Loránd University
2 LJAD - Laboratoire Jean Alexandre Dieudonné

The question of classicality is addressed in relation with the shape of the nuclear skeleton of molecular systems. As the most natural environment, the electrons of the molecule are considered as continuously monitoring agents for the nuclei. For this picture, an elementary formalism of decoherence theory is developed and numerical results are presented for few-particle systems. The numerical examples suggest that the electron-nucleus Coulomb interaction is sufficient for inducing a blurred shape with strong quantum coherences in compounds of the lightest elements, H2, D2, T2, and HeH+.

Domaines: Chimie théorique et/ou physique; Chimie-Physique [physics.chem-ph]

Edit Mátyus, Patrick Cassam-Chenaï. Orientational decoherence within molecules and emergence of the molecular shape. Journal of Chemical Physics, 2021, 154, pp.024114. ⟨10.1063/5.0036568⟩. ⟨hal-02993622v2⟩