关键词: 量子化学, 从头计算法, 分子静电势, C60, C70, 其它基金, C76

The geometrical structure of C~7~6 fullerene has been optimized by the semi-empirical molecular orbital MNDO-PM3 method. All-electron ab initio calculation was accomplished at the Hartree-Fock level employing 6-31G basis set to determine the molecular electrostatic potentials (MEP) of the D~2 point group symmetry chiral C~7~6 fullerene. With those of the planiform and radial maps of the MEP are given. The comparisons of the MEP for C~7~6, C~7~0 and C~6~0 fullerenes are carried out.

Key words: QUANTUM CHEMISTRY, AB INITIO CALCULATION, MOLECULAR ELECTROSTATIC POTENTIAL, C70