将密度泛函理论计算纳入高等化学教学初探——对乙酸乙酯碱性水解机理的理论研究
张春芳,张翠妙,李江涛,韩琳玉,顾芳,王海军

Exploration for the Implementation of Density-Functional-Theory Computations into Chemistry Teaching at College: Theoretical Study on the Alkalescence Hydrolysis Reaction Mechanism of Ethyl Acetate
Chunfang ZHANG,Cuimiao ZHANG,Jiangtao LI,Linyu HAN,Fang GU,Haijun WANG
图4 乙酸乙酯碱性水解过渡态结构(a)和虚频振动模式(b)