| 描述分子轨道成键性质的H-F力方法 |
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| 引用本文： | 杜奇石,杜磊.描述分子轨道成键性质的H-F力方法[J].物理化学学报,1991,7(2):140-145. |
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| 作者姓名： | 杜奇石 杜磊 |
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| 作者单位： | Department of Chemistry, Shanxi Normal University, Xi'an 710062; The Fifth Department, Xi'an Electronic Tethnology University, Xi'an |
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| 摘 要： | 提出了用Hellmann-Feynman静电力描述分子轨道成键能力的方法, 从能量梯度和静电力两种观点论述了分子轨道对化学键的作用。H-F力的矢量特性从数值和方向两方面反映了分子轨道的成键性质。同一分子轨道对不同化学键可能有不同的作用。用从头算法计算了乙烯和环丙烷的各分子轨道的H-F力, 指出了H-F力与分子轨道不可约表示闻的关系, 提出了用前线轨道的H-F力判断激发态分子构型畸变的方法。
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| 关 键 词： | H-F力方法 化学键 乙烯 环丙烷 |
| 收稿时间： | 1989-10-12 |
| 修稿时间： | 1990-03-30 |
THE H-F FORCE METHOD TO DESCRIBE THE MO'S BONDING PROPERTY |
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| DU Qishi.THE H-F FORCE METHOD TO DESCRIBE THE MO''S BONDING PROPERTY[J].Acta Physico-Chimica Sinica,1991,7(2):140-145. |
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| Authors: | DU Qishi |
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| Institution: | Department of Chemistry, Shanxi Normal University, Xi'an 710062; The Fifth Department, Xi'an Electronic Tethnology University, Xi'an |
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| Abstract: | In the present investigation the theory and method to describe the MO's bonding ability with the Hellmann-Feynman electrostatic force are presented, the MO's bonding effects on a certain chemical bond are described according to the two viewpoints ——energy gradient and electrostatic force. The Mo's bonding properties can be reflected by two aspects of the H-F force vector, size and direction. The same MO has different chemical bonding abilities to different chemical bonds, MO's H-F force of ethylene and cyclopropane are calculated with the ab initio calculation program ABHF, the bonding properties are analysed. The relation between the H-F force and the MO's irreducible representation is presented, a method to decide the molecular geometric configuration variation of excited states by the frontier MO's H-F force is suggested. |
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| Keywords: | H-F force method Chemical bond Ethylene Cyclopropane |
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