| 书目名称 | Computational Chemistry | | 副标题 | Introduction to the | | 编辑 | Errol Lewars | | 视频video | http://file.papertrans.cn/233/232165/232165.mp4 | | 概述 | An invaluable tool for teaching and researchers alike.Provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners | | 图书封面 |  | | 描述 | .Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. .Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics. is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. .The following concepts are illustrated and their possibilities and limitations are given: ..- potential energy surfaces; .- simple and extended Hückel methods; .- ab initio, AM1 and related semiempirical methods; .- density functional theory (DFT). .Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers. | | 出版日期 | Book 20031st edition | | 关键词 | chemistry; computational chemistry; density functional theory; energy; experiment | | 版次 | 1 | | doi | https://doi.org/10.1007/b101871 | | isbn_ebook | 978-0-306-48391-2 | | copyright | Springer-Verlag US 2003 |
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