摘要
用从头计算法在UH/6-31G水平下研究了H_2O_2与OH的反应机理.通过振动分析确认了过渡态,利用GAMESS程序得到内禀反应坐标(IRC),计算了反应活化能,得到与实验较为一致的结果.研究表明,该反应是一步直接的夺氢反应.
The ab initio method is used to study the reaction mechanism of the reaction process of H2O2 with OH at UHF/6-31G** level. The transition state (TS) of the reaction is obtained by vibra-tional analysis. On the basis, the reaction path is traced with Fukui' s theory of intrinsic reaction coordinate (IRC) by using the GAMESS program. The activation energy is calculated. The theoretically calculated activation energy is in close agreement with experimental result, this shows that the reaction is one step, direct H-abstraction reaction.
出处
《环境化学》
CAS
CSCD
北大核心
2000年第1期26-30,共5页
Environmental Chemistry
关键词
从头计算
过渡态
量子化学
二氧化氢
降解
hydrogen peroxide, ab initio, transition state, intrinsic reaction coordinate (IRC).
