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

fYear

2012

fDate

18-21 June 2012

Firstpage

57

Lastpage

62

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;

fLanguage

English

Publisher

ieee

Conference_Titel

Computational Science and Its Applications (ICCSA), 2012 12th International Conference on

Conference_Location

Salvador

Print_ISBN

978-1-4673-1691-0

Type

conf

DOI

10.1109/ICCSA.2012.19

Filename

6257610