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Open AccessArticle

A General User-Friendly Tool for Kinetic Calculations of Multi-Step Reactions within the Virtual Multifrequency Spectrometer Project

SMART Laboratory, Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy
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Appl. Sci. 2020, 10(5), 1872; https://doi.org/10.3390/app10051872
Received: 5 February 2020 / Revised: 28 February 2020 / Accepted: 5 March 2020 / Published: 9 March 2020
(This article belongs to the Special Issue The Application of Quantum Mechanics in Reactivity of Molecules)
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. View Full-Text
Keywords: chemical kinetics; reaction rate; RRKM theory; master equation chemical kinetics; reaction rate; RRKM theory; master equation
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MDPI and ACS Style

Nandi, S.; Ballotta, B.; Rampino, S.; Barone, V. A General User-Friendly Tool for Kinetic Calculations of Multi-Step Reactions within the Virtual Multifrequency Spectrometer Project. Appl. Sci. 2020, 10, 1872.

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