Optimized structure , atomic net charge , adsorption energy and frontier orbital energy of C 3H 6/ C 3H 8 and AgCl / CuCl are calculated by ZINDO/1 and ab initio/STO-6G*.

• 用ZINDO/ 1和abinitio/STO -6G 方法 ,对C3H6 、C3H8与AgCl、CuCl间的吸附态优化构型、原子净电荷、吸附能、前沿轨道能量作了计算。