A ReaxFF molecular dynamics and RRKM ab initio based study on degradation of indene

The degradation of indene is investigated using molecular dynamics (MD) with the ReaxFF force field and RRKM theory. Microcanonical rate constants are obtained over a broad energy range (8–25 eV). There agreement between results calculations at lower energies, while larger higher energies. At energies there also values by expressions for photodegradation polyaromatic hydrocarbons from literature. Values those however increase even faster than our do. same time an experimental result 6.4 eV. This suggests that astrochemical models employing may in unreliable polycyclic aromatic abundances.