Deciphering the irradiation induced fragmentation–rearrangement mechanisms in valence ionized CF3CH2F
Víctor S. A. Bonfim,
Cauê P. Souza,
Daniel A. B. de Oliveira
et al.
Abstract:The increasing presence of 1,1,1,2-tetrafluoroethane (CF3CH2F) in the atmosphere has prompted detailed studies into its complex photodissociation behavior. Experiments focusing on CF3CH2F irradiation have unveiled an array of ions, with the persistent observation of the rearrangement product CHF2+ not yet fully understood. In this work, we combine density functional theory, coupled-cluster calculations with a complete basis set formalism, and atom-centered density matrix propagation molecular dynamics to inves… Show more
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