National Changhua University of Education Institutional Repository : Item 987654321/10038
English  |  正體中文  |  简体中文  |  全文笔数/总笔数 : 6507/11669
造访人次 : 29963365      在线人数 : 498
RC Version 3.2 © Powered By DSPACE, MIT. Enhanced by NTU Library IR team.
搜寻范围 进阶搜寻

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: http://ir.ncue.edu.tw/ir/handle/987654321/10038

题名: Reaction Barrier for the Methyldiazenyl Radical Decomposition (CH3N2 → CH3+N2)
作者: Hu, Ching-Han;Schaefer, H. F.
贡献者: 化學系
日期: 1994-07
上传时间: 2012-05-03T06:16:01Z
出版者: American Institute of Physics
摘要: The reaction of ground state (2A′) CH3N2→CH3+N2 was studied using the ab initio quantum mechanical techniques, including the self‐consistent field (SCF), single and double excitation configuration interaction (CISD), single and double excitation coupled cluster (CCSD), and the single, double, and perturbative triple excitation coupled cluster [CCSD(T)]. The classical barrier for the methyldiazenyl radical decomposition was predicted at the highest level of theory to be 4.5 kcal/mol and was 2.3 kcal/mol when zero‐point vibrational energy corrections are included. This result is pertinent to the apparently conflicting experimental results of the Rice and Berkeley groups. The very small theoretical reaction barrier agrees with the recent experimental observation that lifetime of CH3N2 is very short, at the picosecond range.
關聯: J. Chem. Phys., 101(2): 1289-1292
显示于类别:[化學系] 期刊論文

文件中的档案:

档案 大小格式浏览次数
index.html0KbHTML772检视/开启


在NCUEIR中所有的数据项都受到原著作权保护.

 

DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library IR team Copyright ©   - 回馈