Indirect photolysis of organic compounds: Prediction of OH reaction rate constants through molecular orbital calculations

Journal of Physical Chemistry A

Volumn 112, Issue 45, 2008, Pages 11391-11399

  Böhnhardt, Anna ^a,b   Kühne, Ralph ^a   Ebert, Ralf Uwe ^a   Schüürmann, Gerrit ^a,b  

^a HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

^b TU BERGAKADEMIE FREIBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

FREE RADICALS; MOLECULAR MODELING; MOLECULAR ORBITALS; ORGANIC COMPOUNDS; PHOTOLYSIS; REACTION RATES;

COMPARATIVE ANALYSIS; MODEL CALIBRATIONS; MODEL PERFORMANCES; MODELING APPROACHES; MOLECULAR ORBITAL CALCULATIONS; MOLECULAR ORBITAL METHODS; MONOFUNCTIONAL COMPOUNDS; MULTIFUNCTIONAL COMPOUNDS; OH RADICALS; OH REACTIONS; QUANTUM CHEMICALS; SEMIEMPIRICAL; SQUARE ERRORS; TRAINING SETS;

RATE CONSTANTS;

EID: 57049121149     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8052218     Document Type: Article

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