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

被引：6

作者：

Nandi, Surajit ^{[1
]}

Ballotta, Bernardo ^{[1
]}

Rampino, Sergio ^{[1
]}

Barone, Vincenzo ^{[1
]}

机构：

[1] SMART Lab, Scuola Normale Super, Piazza Cavalieri 7, I-56126 Pisa, Italy

来源：

APPLIED SCIENCES-BASEL | 2020年 / 10卷 / 05期

关键词：

chemical kinetics; reaction rate; RRKM theory; master equation; GAS REACTIONS; DYNAMICS;

D O I：

10.3390/app10051872

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页数：14

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