化学学报 ›› 1996, Vol. 54 ›› Issue (12): 1165-1169. 上一篇    下一篇

研究论文

量子化学从头计算法研究C~7~6的分子静电势

王一波   

  1. 贵州大学化学系
  • 出版日期:1996-12-15 发布日期:1996-12-15

Ab initio calculation determine the molecular electrostatic potentials of C~7~6 fullerene

WANG YIBO   

  • Online:1996-12-15 Published:1996-12-15

在MNDO-PM3方法优化的分子结构基础上, 用Hartree-Fock/6-31G从头计算法研究了D2点群手性C~7~6稳定结构的分子静电势, 获得了过C~7~6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C~6~0和C~7~0做了对比分析。

关键词: 量子化学, 从头计算法, 分子静电势, C60, C70, 其它基金, C76

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

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