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Updated: Feb 20, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
A general method for the inclusion of radiation chemistry in astrochemical models
Christopher N Shingledecker1, Eric Herbst
1Department of Chemistry, University of Virginia, P.O. Box 400319, Charlottesville, VA 22904, USA. shingledecker@virginia.edu.
Abstract:
In this paper, we propose a general formalism that allows for the estimation of radiolysis decomposition pathways and rate coefficients suitable for use in astrochemical models, with a focus on solid phase chemistry. Such a theory can help increase the connection between laboratory astrophysics experiments and astrochemical models by providing a means for modelers to incorporate radiation chemistry into chemical networks. The general method proposed here is targeted particularly at the majority of species now included in chemical networks for which little radiochemical data exist; however, the method can also be used as a starting point for considering better studied species. We here apply our theory to the irradiation of H2O ice and compare the results with previous experimental data.
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