share
Acta Chimica Sinica ›› 1996, Vol. 54 ›› Issue (11): 1070-1075. Previous Articles Next Articles
Original Articles
王一波
发布日期:
WANG YIBO
Published:
Share
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:
O641
WANG YIBO. Ab initio calculation study on the molecular electrostatic potentials of C~8~4 fullerene[J]. Acta Chimica Sinica, 1996, 54(11): 1070-1075.
Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks