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Citation: Du Qi-Shi, Du Lei. The H-F Force Method to Describe the MO'S Bonding Property[J]. Acta Physico-Chimica Sinica, ;1991, 7(02): 140-145. doi: 10.3866/PKU.WHXB19910203 shu

The H-F Force Method to Describe the MO'S Bonding Property

Du Qi-Shi ,
Du Lei

1.
Department of Chemistry, Shanxi Normal University, Xi'an 710062; The Fifth Department, Xi'an Electronic Tethnology University, Xi'an

Received Date: 12 October 1989
Available Online: 15 April 1991

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.
- H-F force method; Chemical bond; Ethylene; Cyclopropane
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