Work

Mass-dependent and independent isotopic fractionation in ozone — theoretical modeling of experimental data

Year: 2026

Type: article

Abstract: An ad-hoc correction of classical-trajectory scattering simulations fully taking into account the quantum-mechanical principle of indiscernability, produces a mass-independent isotope fractionation as observed in ozone. Variations with respect to temperature are reproduced for two different potential surfaces. Coupling the mass-independent fractionation to mass-dependent corrections gives us the possibility to estimate the kinetic constant for ozone-stabilizing collisions with a third body, which in turn allows to access the pressure dependence of the isotope fractionation. Obtained results are in qualitative agreement to published experimental data.

Source: Chemical Physics Impact

DOI: 10.1016/j.chphi.2026.101022

Authors: Peter Reinhardt, François Robert

Institutions: Centre National de la Recherche Scientifique, Sorbonne Université, Laboratoire de Chimie Théorique, Muséum national d'Histoire naturelle, Institut de minéralogie, de physique des matériaux et de cosmochimie

Language: English

Topic: Atmospheric Ozone and Climate

Subfield: Atmospheric Science

Field: Earth and Planetary Sciences

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,520

Funders: Agence Nationale de la Recherche, Sorbonne Université