A CASPT2 Theoretical Study of the Kinetics of the 2-, 3-, and 4-Methylbenzylperoxy Radical Isomerization

Sébastien Canneaux (1) , Florent Louis (1) , Marc Ribaucour (1) , Abderrahman El Bakali (1) , Jean-François Pauwels (1)

1 PC2A - Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522

Domaines: Chimie

Sébastien Canneaux, Florent Louis, Marc Ribaucour, Abderrahman El Bakali, Jean-François Pauwels. A CASPT2 Theoretical Study of the Kinetics of the 2-, 3-, and 4-Methylbenzylperoxy Radical Isomerization. Journal of Physical Chemistry A, 2009, 113 (12), pp.2995-3003. ⟨10.1021/jp811137d⟩. ⟨hal-03052995⟩