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
收藏
页码：394 / 404
页数：11
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