Density Functional Theoretical Study on the Reaction Mechanism of HOCO and Its Radical

• 作 者: YU Zhuan-Ni XU Xiang XIA Shu-W
• 机 构: KeyLaboratoryofMarineChemistryTheoryandTechnology,CollegeofChemistryandPharmacy
• 出 处: 结构化学
• 发表日期: 2015年7期
• 关键词: 自由基反应 密度泛函理论 反应机理 CCSD(T) 自然键轨道 中间体 碳-碳 振动频率 HOCO radical self-interaction natur
• 基金项目: supported by the National Natural Science Foundation of China（50673085,20677053）, the Basic Research Programs of Qingdao Science and Technology Plan（No.13-1-4-233-jch）

In this paper, the reaction mechanism of HOCO with its radical has been investigated deeply by density functional theory(DFT), while the geometries and harmonic vibration frequencies of the reactants, intermediates, transition states and products have bee