引用本文:
刘述斌. 概念密度泛函理论及近来的一些进展[J]. 物理化学学报,
2009, 25(03): 590-600.
doi:
10.3866/PKU.WHXB20090332
Citation: LIU Shu-Bin. Conceptual Density Functional Theory and Some Recent Developments[J]. Acta Physico-Chimica Sinica, 2009, 25(03): 590-600. doi: 10.3866/PKU.WHXB20090332
Citation: LIU Shu-Bin. Conceptual Density Functional Theory and Some Recent Developments[J]. Acta Physico-Chimica Sinica, 2009, 25(03): 590-600. doi: 10.3866/PKU.WHXB20090332
概念密度泛函理论及近来的一些进展
English
Conceptual Density Functional Theory and Some Recent Developments
Abstract:
Conceptual density functional theory (DFT), also called Density Functional Reactivity Theory or Chemical DFT, is the chemical reactivity theory of DFT. Its framework and some recent developments of Conceptual DFT are briefly reviewed in this article. Introduced in more detail are the reactivity indices such as electronegativity, hardness, softness, Fukui function, electrophilicity index, as well as principles derived from them. Two representative recent developments, the dual descriptor and steric effect quantification, are succinctly summarized. A personal prospective on the future of Conceptual DFT is provided at the end.
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Key words:
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Conceptual DFT
- / Electronegativity
- / Hardness
- / Softness
- / Fukui function
- / Electrophilicity
- / Dual descriptor
- / Steric effect
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