量子化学从头计算法研究C~8~4的分子静电势

取价层双ζ基(7s4p)/3s2p]从头计算法优化的分子几何构型, 在Hartree-Fock/6-31G水平, 分别计算了Fullerene C~8~4的D~2~d和D~2点群对称性的两种稳定异构体的分子静电势, 获得了过C~8~4对称中心的三个正交平面XY, XZ和YZ上的平面静电势图和径向静电势图, 并与其它Fullerene的静电势做了比较。

Ab initio calculation study on the molecular electrostatic potentials of C~8~4 fullerene

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.