A CASPT2 theoretical study of the kinetics of the 2-, 3-, and 4-methylbenzylperoxy radical isomerization SéBastien canneaux

Journal of Physical Chemistry A

Volumn 113, Issue 12, 2009, Pages 2995-3003

  Louis, Florent ^a   Ribaucour, Marc ^a   Bakali, Abderrahman El ^a   Pauwels, Jean Francois ^a  

^a PhysicoChimie des Processus de Combustion et de l'Atmosphere   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; GEOMETRY OPTIMIZATIONS; H-ATOM TRANSFERS; HIGH PRESSURES; HIGH-PRESSURE LIMITS; ISOMERIZATION REACTIONS; RADICAL ISOMERIZATION; SINGLE-POINT ENERGIES; TEMPERATURE RANGES; THEORETICAL STUDIES; THERMO-KINETIC MODELS; TRANSITION-STATE THEORIES; VIBRATIONAL FREQUENCIES;

ELECTRON TRANSITIONS; FREE RADICAL REACTIONS; ISOMERIZATION; ISOMERS; WATER WELL PUMPS;

RATE CONSTANTS;

EID: 63849265374     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp811137d     Document Type: Article

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