摘要
采用量子化学中的密度泛函理论B3LYP方法,在6-311++G(3df,2pd)水平上,全优化得到了H2O2线型和分叉型两种异构体的平衡结构.对可能发生的分子内原子迁移过程异构化的过渡态进行了考察,并采用内禀反应坐标(IRC)加以证实.计算结果表明,从能量角度看,线型的HOOH为稳定构型.热力学和动力学计算表明,分子内的原子转移需要较高的活化能,并且速度很慢.
The two equilibrium structures of hydrogen peroxide are investigated by using B3LYP with 6-311 ＋＋ G （3df,2pd） basis set. The existence probability of branched isomer is also discussed. The calculated results indicate that the linear structure is more sta- ble than the branched one in view of energy. Moreover, the transition state concerned with intramolecular hydrogen transfer is also investigated, and it is confirmed by intrinsic reaction coordinates. The thermodynamic and kinetic calculations indicate that the intramolecular atom transfer needs higher activation energy, and the reaction velocity is very slow.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2006年第2期224-227,共4页
Journal of Sichuan Normal University（Natural Science）
基金
中国科学院大气物理研究所LAPC国家重点实验室开放课题基金资助项目
关键词
H2O2
异构化
密度泛函理论
过渡态理论
Hydrogen peroxide
Isomerization
Density functional theory
Transition-state theory
