摘要
用量子化学密度泛函理论(DFT)方法,对O(1D)与CF3Cl的反应进行了研究.在B3LYP/6311+G(d),B3LYP/6311+G(2df,2pd)计算水平上,优化了反应物、产物、中间体和过渡态的几何构型,并在QCISD(T)/6311++G(d,p)水平上计算了单点能量,为了确证过渡态的真实性,在B3LYP/6311+G(d)水平上进行了振动分析.研究结果表明,O(1D)与CF3Cl反应中存在4个反应通道,其中生成产物:P1(CF3O+Cl)和P2(CF3+ClO)的通道应为主反应通道.
By means of the density functional theory （DFT） methods, the reactions between O（^1D） and CF3Cl were studied. The geometries for the reactants, products, intermediates and transition states were completely oplimizcd at B3LYP/6-31G（d）, B3I.YP/6-311＋G （2df,2pd） computational levels. The single point calculation of the species was performed by QCISD（T）/6-311＋＋G（d,p） level. All the transition states were verified by frequency analysis. The results show that the reaction system of the title reaction involves four paths, the Pl（CF3O＋Cl） and P2（CF3＋ClO） is the dominant reaction path.
出处
《西南师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2005年第5期893-896,共4页
Journal of Southwest China Normal University(Natural Science Edition)
基金
重庆市教委科学技术研究资助项目(031303).
