量子化学从头计算法研究C~7~6的分子静电势

1. 贵州大学化学系
• 出版日期:1996-12-15 发布日期:1996-12-15

Ab initio calculation determine the molecular electrostatic potentials of C~7~6 fullerene

WANG YIBO

• Online:1996-12-15 Published:1996-12-15

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.