汽车新燃料甲醇及其物化性质计算研究

目前,新一代以甲醇为动力燃料的汽车已经问世,它可以大大减少废气的排放,避免尾气污染。本研究应用GAUSSIAN 03W密度泛函方法（Density Functional Theory,DFT）的B3LYP/6—31G基组优化甲醇分子结构、计算能量和频率以及热力学数据,得到甲醇燃烧反应热为-1478.3kJ/mol,并预测甲醇分子的红外光谱。研究结果表明,甲醇具有良好的热值,作为汽车燃料,具有良好的发展前景。

New Methanol Fuel in Cars and Its Computational Study on Physical Chemistry Properties

New methanol fuel cars have been developed.It can reduce discharge of waste gases and avoid pollution. GAUSSIAN 03W was applied in this study.DFT（Density Functional Theory）method was used.B3LYP/6-31G basis set was used to optimize the methanol structure,calculate energy,frequencies and thermodynamic data.The heat of combustion of methanol,-1478.3kJ/mol,and IR spectrum were obtained.The results showed that the methanol has good heat value.As a new type of car fuel,the methanol has a good future for development.