화학공학소재연구정보센터
Journal of the American Chemical Society, Vol.122, No.9, 2010-2018, 2000
Variational principles for describing chemical reactions: The Fukui function and chemical hardness revisited
The fundamental principles of density functional theory are applied to achieve a better understanding of Various theoretical tools for describing chemical reactivity. Emphasis is given to the Fukui function, the central site restetivity index of density functional theory, which is approached through its own variational principle. A maximum hardness principle is then developed and discussed. To make contact with an earlier proof of a maximum hardness principle, changes in chemical potential are considered.