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Chemical reactivity in the framework of density functional theory

 

作者: Jose´ L. Ga´zquez,  

 

期刊: AIP Conference Proceedings  (AIP Available online 1995)
卷期: Volume 342, issue 1  

页码: 140-146

 

ISSN:0094-243X

 

年代: 1995

 

DOI:10.1063/1.48820

 

出版商: AIP

 

数据来源: AIP

 

摘要:

The inherent chemical reactivity of a molecule is discussed in the framework of density functional theory. Using the concepts of chemical potential (electronegativity), hardness, softness, and condensed fukui function it is shown that one may characterize the reactive sites of chemical species through the chemical potential equalization principle, the maximum hardness principle, and the local hard and soft acids and bases principle.

 

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