概念密度泛函理论及近来的一些进展
Conceptual Density Functional Theory and Some Recent Developments作者机构：Research Computing Center University of North Carolina Chapel Hill NC 27599-3420 USA
出 版 物：《物理化学学报》 (Acta Physico-Chimica Sinica)
年 卷 期：2009年第25卷第3期
页 面：590-600页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
基 金：Acknowledgments: I wish to express my sincere gratitude to my Ph.D. degree advisor and long-time collaborator Robert G. Parr of University of North Carolina at Chapel Hill for his encouragement discussion and mentorship. My deep appreciation also goes to Lee G. Pedersen of University of North Carolina Weitao Yang of Duke University Paul W. Ayers of McMaster University Canada Frank De Proit of Vrije Universiteit Brussel Belgium Tonglei Li of University of Kentucky Agnes Nagy of University of Debrecen Hungary Niranjan Govind of Pacific Northwest National Laboratory among many others for collaboration discussion and friendship. Valuable suggestions and comments from Robert G. Parr and Frank De Proft about the present work are appreciatively acknowledged. A careful proofreading of the present work by Paul W. Ayers is gratefully acknowledged. I am additionally grateful to Lee Bartolotti of East Carolina University for giving the permission to use Fig. 1 of the text as an illustration of the effectiveness of the Fukui function in chemical reactivity description. I thank the Editor of this Journal for the kind invitation
主 题：概念密度泛函理论 电负性 硬度 软度 福井函数 亲电性 二元描述符 立体效应
摘 要：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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