摘要
用密度泛函方法在CCSD(T)/6-311++G //B3LYP/6-311G 水平上研究了气相反应CH3O2·+ClO的反应机理.得到了不同能量产物的可能的反应通道,获得反应势能面.整个反应过程为多通道反应,经过多个步骤完成,共找到7个中间体和10个过渡态,产物1CH3OCl+3O2(P1)和1CH2O+1HOOCl(P4)为能量较低产物,通道1a:R→IM1→TS1/3→IM3→P1,4a:R→IM1→TS1/P4→P4和4b:R→IM2→TS2/P4→P4为较为可行的反应通道.
The mechanism of the CH_3O_2·+ClO reaction in gas phase has been studied at CCSD(T)/6-311++G^()//B3LYP/6-311G~ level by using density functional theory.The possible channel leading to the lowest-lying product CH_3OCl+O_2 and the potential energy surface have obtained.The results showed that the whole reaction comes through many courses,and ~1 CH_3OCl+~3O_2(P1)and ~1 CH_2O+~1 HOOCl(P4)are two lowest products.Among the reaction paths proposed,channels la:R→IM1→TS1/3→IM3→P1,4a:R→IM1→TS1/P4→P4 and 4b:R→IM2→TS2/P4→P4 are the probable paths.
出处
《分子科学学报》
CAS
CSCD
2003年第4期191-197,共7页
Journal of Molecular Science
基金
国家自然科学基金资助项目(29892168)