Potential Energy Surfaces and Dynamics Study of Al+O2 Reaction

• 作 者: Jun Chen Zichao Tang Lansun Zheng Xin Xu
• 机 构: iChEM,CollegeofChemistryandChemicalEngineering,XiamenUniversity,Xiamen361005iChEM,DepartmentofChemis
• 出 处: 第十五届全国化学动力学会议
• 发表日期: 2017年8期
• 关键词: potential energy surface density functional XYG3 AlO2 reaction dynamics

　　The triatomic reaction Al+O2 is regarded as the key step in aluminum combustion.In 2003 Gordon et al[1] performed a systematic multiconfigurational study of this reaction.Later in 2004 Lee et al[2] reported some potential energy surface(PES)features also with CASSCF method,but using different active space.