计算化学数据与图形在普通化学教学中的运用
林丽榕,邓顺柳,陈小兰,孔祥建

Application of the Data and Graphics of Computational Chemistry into General Chemistry Teaching
Lirong LIN,Shunliu DENG,Xiaolan CHEN,Xiangjian KONG
图2 GaussView 6.0查看H2 (a)和N2 (b)分子轨道能量与Kohn-Sham图形
使用DFT-B3LYP/6-31+G计算,1 Ha = 27.2114 eV = 2625.5 kJ·mol?1= 627.5 kcal·mol?1