采用RHF法对一卤代苯和卤甲基苯进行了计算,得到了它们的基态能量、原子电荷、键长、键角、偶极距、多极距、分子轨道组成和能级等。结果表明,—F是吸电子的,—I是给电子的,—Cl和—Br则在二者之间变化,这种变化与其在分子中的成键情况相关。 By using RHF method, we calculated the ground state energy, atomic charge, bond length, bond angle, dipole moment, multipolar distance, molecular orbital composition and energy level of monochlorobenzene and halomethylbenzene. The results show that -F is electron-withdrawing, -I is electron-donating, and -Cl and -Br change between the two. The change is related to their bond formation in the molecule.