We discuss the implementation of a computer program for accurate calculation of the kinetics of chemical reactions integrated in the user-friendly, multi-purpose Virtual Multifrequency Spectrometer tool. The program is based on the ab initio modeling of the involved molecular species, the adoption of transition-state theory for each elementary step of the reaction, and the use of a master-equation approach accounting for the complete reaction scheme. Some features of the software are illustrated through examples including the interconversion reaction of hydroxyacetone and 2-hydroxypropanal and the production of HCN and HNC from vinyl cyanide.

A general user-friendly tool for kinetic calculations of multi-step reactions within the virtual multifrequency spectrometer project

Nandi S.;Ballotta B.;Rampino S.
;
Barone V.
2020

Abstract

We discuss the implementation of a computer program for accurate calculation of the kinetics of chemical reactions integrated in the user-friendly, multi-purpose Virtual Multifrequency Spectrometer tool. The program is based on the ab initio modeling of the involved molecular species, the adoption of transition-state theory for each elementary step of the reaction, and the use of a master-equation approach accounting for the complete reaction scheme. Some features of the software are illustrated through examples including the interconversion reaction of hydroxyacetone and 2-hydroxypropanal and the production of HCN and HNC from vinyl cyanide.
2020
Settore CHIM/02 - Chimica Fisica
Chemical kinetics; Master equation; Reaction rate; RRKM theory
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/82828
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