Kinetic Mechanism Study of Reaction C2H

被引：0

作者：

da Silva, W. B. ^{[1
,2
]}

Albernaz, A. F. ^{[1
]}

机构：

[1] Univ Brasilia, Inst Fis, Campus Univ Darcy Ribeiro, BR-70910900 Brasilia, DF, Brazil

[2] Inst Fed Educ Ciencia & Tecnol Goias, Campus Luziania, BR-72811580 Luziania, Go, Brazil

来源：

REVISTA VIRTUAL DE QUIMICA | 2016年 / 8卷 / 02期

关键词：

Potential Energy Surface; C2H; C2H2; C2H + C2H2 Reaction; Rate Constant;

D O I：

10.5935/1984-6835.20160029

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this work, we present the Potential Energy Surface - PES of the reaction of C2H with C2H2 molecule. More precisely, we determined the geometries, frequencies, and electronic energies for the species involved in the C2H+C2H2 reaction pathways at the B3LYP/6-311++G(d,p) and CBS-QB3 levels. From this study, we calculated the Rate Constant for two pathways of the reaction via Transition State Theory - TST. The reaction proceeds in two steps and rate constants were calculated for the temperature range 100 - 4200K.

引用

页码：394 / 404

页数：11

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