草酰胺分子构型、稳定性、IR光谱及分子轨道的密度泛函与从头算研究  

Ab initio and density functional theoretic study of the structure, IR defination and frontier MO properties of Cis and trans oxamide

作　　者：胡春霞[1] 步宇翔[2] 吴佑实[1] 

机构地区：[1]山东大学材料科学与工程学院,山东济南250061 [2]山东大学理论化学研究所,山东济南250100

出　　处：《原子与分子物理学报》2002年第4期458-464,共7页Journal of Atomic and Molecular Physics

摘　　要：运用多种密度泛函理论 (DFT)和从头算 (abinitio)方法研究了草酰胺顺、反异构体的分子几何构型 ,结果表明Beck88交换函数与LYP非局域相关函数形成杂化的DFT方法B3LYP与MP2方法计算结果比较吻合。在此基础上选择B3LYP方法对草酰胺分子电子结构、红外光谱和前线分子轨道组成进行了系统研究 ;Using multiple DFT methods, we study the geometry, electronic structure, IR and thermochemical properties of oxamide. Comparisons were made between the DFT and MP2 ab initio calculating results. As a result, the calculating properties by using the hybrid DFT method B3LYP agree well with the MP2 results and experimental data. As a result, B3LYP can be used to investigate the oxamide and its derivatives. Based on this conclusion, we investigated the geometric parameters, atomic charge population, IR resonance freq. and frontier MO to lay the foundation of next study of weak interaction between oxamide and proton H +, Li + and Na + cations et al.

关 键 词：草酰胺 分子构型 稳定性 IR光谱 密度泛函 从头算 DFT ab inito 原子电荷布居 标准差 前线分子轨道 配位原子 反应活性 

分 类 号：O623.73[理学—有机化学] O621.1[理学—化学]