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分子中的电荷分布支配着化学现象。本文对成键过程中电荷重新分配的理论研究方法作了述评。主要是对电负性均衡原理的发展、Hellann-Feynman定理在分子量子力学中的应用以及作者在近十年来提出并发展的双原子三中心键合模型作了介绍、比较和评论。阐明了作者的理论模型与他人工作的关系、特点和广泛应用的可能性。
The charge distribution in a molecule governs chemical phenomena. In this paper, the theoretical research methods of charge redistribution during bond formation are reviewed. It mainly introduces the development of electronegativity equalization theory, the application of Hellann-Feynman’s theorem in molecular quantum mechanics and the bi-atom three-center bonding model proposed and developed by the author over the past decade. Clarified the relationship between the theoretical model of the author and the work of others, the characteristics and the possibility of a wide range of applications.