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Acta Chimica Sinica ›› 1996, Vol. 54 ›› Issue (12): 1165-1169. Previous Articles Next Articles
Original Articles
王一波
发布日期:
WANG YIBO
Published:
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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.
Key words: QUANTUM CHEMISTRY, AB INITIO CALCULATION, MOLECULAR ELECTROSTATIC POTENTIAL, C70
CLC Number:
O641
WANG YIBO. Ab initio calculation determine the molecular electrostatic potentials of C~7~6 fullerene[J]. Acta Chimica Sinica, 1996, 54(12): 1165-1169.
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