Variational principles for describing chemical reactions: The Fukui function and chemical hardness revisited
Variational principles for describing chemical reactions: The Fukui function and chemical hardness revisited
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DOI：
10.1021/ja9924039
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发表时间：
2000-03-08
影响因子：
15
通讯作者：
Parr, RG
中科院分区：
文献类型：
--
作者：
Ayers, PW;Parr, RG
应用密度泛函理论的基本原理来更好地理解描述化学反应性的各种理论工具。重点是福井函数，密度泛函理论的中心站点电阻率指数，这是接近通过自己的变分原理。最大硬度原则，然后开发和讨论。为了接触最大硬度原理的早期证明，考虑化学势的变化。
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.