高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (11): 1893.

• 研究快报 • 上一篇    下一篇

在分子中单电子受到的作用势的理论研究

赵东霞, 宫利东, 杨忠志   

  1. 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;
    2. 辽宁师范大学化学系, 大连 116029
  • 收稿日期:2001-06-05 出版日期:2001-11-24 发布日期:2001-11-24
  • 通讯作者: 杨忠志(1940年出生),男,博士,教授,博士生导师,从事理论化学研究.E-mail:yangzz12@online.ln.cn E-mail:yangzz12@online.ln.cn
  • 基金资助:

    国家自然科学基金(批准号:20073018)资助

Theoretical Study on the Potential Felt by a Single Electron within a Molecule

ZHAO Dong-Xia, GONG Li-Dong, YANG Zhong-Zhi   

  1. 1. State Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. Department of Chemistry, Liaoning Normal University, Dalian 116029, China
  • Received:2001-06-05 Online:2001-11-24 Published:2001-11-24

PDF (PC)

被引次数

40

关键词: 分子, 单电子作用势, 三维图象, 化学成键

Abstract: The potential felt by a single electron within a molecule represents the total interaction energy of this electron with all nuclei and the rest electrons in the molecule and is an important quantity. It is formulated and then calculated by using the ab initio MELDprogram plus a separate calculation program. We have systematically investigated and discussed this kind of potentials for a series of molecules. In terms of the three dimensional graph, the variation of the potential acting on the single electron within a molecule has clearly and visually been shown, and hence the electronic movement and the chemical bonding can be deeply understood.

Key words: Molecule, Single electron potential, Three dimensional graph, Chemical bonding

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