Multireference and Coupled-Cluster Study of Dimethyltetroxide (MeO₄Me) Formation and Decomposition.

ABSTRACT: Peroxyl radicals (RO₂) are important intermediates in the atmospheric oxidation processes. The RO₂ can react with other RO₂ to form reactive intermediates known as tetroxides, RO₄R. The reaction mechanisms of RO₄R formation and its various decomposition channels have been investigated in multiple computational studies, but previous approaches have not been able to provide a unified methodology that is able to connect all relevant reactions together. An apparent difficulty in modeling the RO₄R formation and its decomposition is the involvement of open-shell singlet electronic states along the reaction pathway. Modeling such electronic states requires multireference (MR) methods, which we use in the present study to investigat

SUBMITTER: Salo VT 

PROVIDER: S-EPMC11465643 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature