量子化学从头计算法研究C_(84)的分子静电势

Ab Initio Calculation Study on the Molecular Electrostatic Potentials of C_(84) Fullerene

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_(84)的D_(2d)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_(84)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.

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 D2 and D2d symmetry isomers of C84 fullerene. The planiform and radial maps of the MEP are listed in the article. Comparisons of the MEP for D2 , D2d isomers of C84 and other fullerenes are made.