关键词: 从头计算法, 分子静电势, 其它基金, 富勒烯 P

All-electron ab initio calculations carried out at the Hartree-Fock level employing 6-31G basis set at the HF/DZ optimized geometrical structures to determine the molecular electrostatic potentials (MEP) of the D~2 and D~2~d symmetry isomers of C~8~4 fullerene. The planiform and radial maps of the MEP are listed in the article. Comparisons of the MEP for D~2, D~2~d isomers of C~8~4 and other fullerenes are made.

Key words: AB INITIO CALCULATION, MOLECULAR ELECTROSTATIC POTENTIAL