节点文献

CH₂（³B₁）与NO反应的势能面和速率常数的理论计算

THEORETICAL CALCULATION ON POTENTIAL SURFACE AND RATE CONSTANT FOR THE REACTION BETWEEN CH₂（³B₁） AND NO

推荐 CAJ下载
PDF下载
不支持迅雷等下载工具，请取消加速工具后下载。

【Author】 Shu Yafei, Fang Decai (Department of Chemistry, Beijing Normal University, 100875, Beijing, China)

【机构】北京师范大学化学系；北京师范大学化学系 100875；北京； 100875；北京；

【Abstract】 The geometries of the reactants and product for the titled reaction are optimized at CAS(3,3)+1+2/cc-pvDZ level. The energetics of some crucial points along the minimum energy path are refined by CAS(3,3)+1+2/cc-pvTZ method. Based on RRKM theory, the rate constants for the titled reaction are calculated with the geometries and frequencies of CAS(3,3)+1+2/cc-pvDZ. The obtained values are in good agreement with the experimental ones.更多还原

【关键词】 CH2自由基； NO；反应速率常数；自由基自由基反应；
【Key words】 CH2； NO； rate constant； radical radical reaction；

【基金】国家自然科学基金资助项目（20073006）

【文献出处】北京师范大学学报(自然科学版) ,Journal of Beijing Normal University(Natural Science) , 编辑部邮箱 ,2002年01期

【分类号】O643.1
【下载频次】49

知网节下载

节点文献中：

本文链接的文献网络图示:

本文的引文网络

节点文献

节点文献

CH2（3B1）与NO反应的势能面和速率常数的理论计算

THEORETICAL CALCULATION ON POTENTIAL SURFACE AND RATE CONSTANT FOR THE REACTION BETWEEN CH2（3B1） AND NO

本文链接的文献网络图示:

CH₂（³B₁）与NO反应的势能面和速率常数的理论计算

THEORETICAL CALCULATION ON POTENTIAL SURFACE AND RATE CONSTANT FOR THE REACTION BETWEEN CH₂（³B₁） AND NO