Title :
An Extensive Theoretical Study for the CN + C2H4 Reaction
Author :
Albernaz, Alessandra F. ; Gargano, Ricardo ; Barreto, Patrícia R P ; Balucani, Nadia
Author_Institution :
Inst. de Fis., Univ. de Brasillia, Brasillia, Brazil
Abstract :
An extensive quantum chemical study of the potential energy surface (PES) for the different pathways of the reaction of CN + C2H4 is reported. Critical geometries of this reaction were optimized at M06L and CCSD/Aug-cc-pVDZ levels of theory. The theoretical rate constants are also calculated for the main reaction pathway using the transition state theory. The predicted values are in good agreement with the experimental results.
Keywords :
carbon compounds; density functional theory; molecule-molecule reactions; organic compounds; potential energy surfaces; reaction rate constants; CCSD/Aug-cc-pVDZ level; M06L level; critical geometry; potential energy surface; quantum chemical study; theoretical rate constant; transition state theory; Atmospheric modeling; Equations; Geometry; Mathematical model; Potential energy; Temperature distribution; CN+C2H4 Reaction; Thermal Rate Constants; Transition State Theory;
Conference_Titel :
Computational Science and Its Applications (ICCSA), 2012 12th International Conference on
Conference_Location :
Salvador
Print_ISBN :
978-1-4673-1691-0
DOI :
10.1109/ICCSA.2012.19
