Acta Chimica Sinica ›› 1996, Vol. 54 ›› Issue (11): 1070-1075. Previous Articles     Next Articles

Original Articles

量子化学从头计算法研究C~8~4的分子静电势

王一波   

  1. 贵州大学化学系
  • 发布日期:1996-11-15

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

WANG YIBO   

  • Published:1996-11-15

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

CLC Number: