概念密度泛函理论及近来的一些进展

概念密度泛函理论（又称密度泛函活性理论或化学密度泛函理论）是密度泛函理论（DFT）的化学活性理论.本文对其理论框架和最新进展进行了概述,包括电负性、硬度、软度、福井函数、亲电性,及其从这些概念中得到的原理.介绍了二元描述符和立体效应定量描述的新进展,并对今后的发展作出了展望....

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Published inWuli huaxue xuebao Vol. 25; no. 3; pp. 590 - 600
Main Author 刘述斌
Format Journal Article
LanguageChinese
Published Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA 2009
Subjects
二元描述符
亲电性
概念密度泛函理论
电负性
硬度
福井函数
立体效应
软度
Fukuifunction
软度
福井函数
Electronegativity
Hardness
亲电性
立体效应
电负性
硬度
Softness
二元描述符
Electrophilicity
Conceptual DFT
概念密度泛函理论
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ISSN1000-6818

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Abstract 概念密度泛函理论（又称密度泛函活性理论或化学密度泛函理论）是密度泛函理论（DFT）的化学活性理论.本文对其理论框架和最新进展进行了概述,包括电负性、硬度、软度、福井函数、亲电性,及其从这些概念中得到的原理.介绍了二元描述符和立体效应定量描述的新进展,并对今后的发展作出了展望.
AbstractList O641; 概念密度泛函理论(又称密度泛函活性理论或化学密度泛函理论)是密度泛函理论(DFT)的化学活性理论.本文对其理论框架和最新进展进行了概述,包括电负性、硬度、软度、福井函数、亲电性,及其从这些概念中得到的原理.介绍了二元描述符和立体效应定量描述的新进展,并对今后的发展作出了展望.
概念密度泛函理论（又称密度泛函活性理论或化学密度泛函理论）是密度泛函理论（DFT）的化学活性理论.本文对其理论框架和最新进展进行了概述,包括电负性、硬度、软度、福井函数、亲电性,及其从这些概念中得到的原理.介绍了二元描述符和立体效应定量描述的新进展,并对今后的发展作出了展望.
Abstract_FL 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, Fakui 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.
Author 刘述斌
AuthorAffiliation Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA
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DocumentTitleAlternate Conceptual Density Functional Theory and Some Recent Developments
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Issue 3
Keywords Fukuifunction
软度
福井函数
Electronegativity
Hardness
亲电性
立体效应
电负性
硬度
Softness
二元描述符
Electrophilicity
Conceptual DFT
概念密度泛函理论
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Notes 11-1892/06
O641
Fukui function
Dual descriptor
Steric effect
Softness
Conceptual DFT; Electronegativity; Hardness; Softness; Fukui function; Electrophilicity; Dual descriptor; Steric effect
Electronegativity
Electrophilicity
Hardness
Conceptual DFT
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PublicationTitle Wuli huaxue xuebao
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Publisher Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA
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Snippet 概念密度泛函理论（又称密度泛函活性理论或化学密度泛函理论）是密度泛函理论（DFT）的化学活性理论.本文对其理论框架和最新进展进行了概述,包括电负性、硬度、软度、福井函数、亲电性,及其从这些概念中得到的原理.介绍了二元描述符和立体效应定量描述的新进展,并对今后的发展作出了展望.
O641; 概念密度泛函理论(又称密度泛函活性理论或化学密度泛函理论)是密度泛函理论(DFT)的化学活性理论.本文对其理论框架和最新进展进行了概述,包括电负性、硬度、软度、福井函数、亲电性,及其从这些概念中得到的原理.介绍了二元描述符和立体效应定量描述的新进展,并对今后的发展作出了展望.
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StartPage 590
SubjectTerms 二元描述符
亲电性
概念密度泛函理论
电负性
硬度
福井函数
立体效应
软度
Title 概念密度泛函理论及近来的一些进展
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