A new semi-empirical model for the oxidation of polycyclic aromatic hydrocarbon (PAHs) molecules physisorbed on soot. II. application to the reaction PAH + OH for a series of large PAH molecules

Computational and Theoretical Chemistry

Volumn 965, Issue 2-3, 2011, Pages 259-267

  Oubal, M ^a   Hantal, G ^a,b   Picaud, S ^a   Hoang, P N M ^a   Liotard, D ^c   Rayez, M T ^c   Rayez, J C ^c   Villenave, E ^c  

^a UNIVERSITÉ DE FRANCHE COMTÉ   (France)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^c INSTITUT DES SCIENCES MOLÉCULAIRES   (France)

Author keywords

Dispersion (D) interaction; Oxidation; PAH; SE D approach; Semi empirical (SE) method; Soot

Indexed keywords

EID: 84855166351     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2010.10.048     Document Type: Article

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