| 書目名稱 | Computational Chemistry | | 副標題 | Introduction to the | | 編輯 | Errol G. Lewars | | 視頻video | http://file.papertrans.cn/233/232164/232164.mp4 | | 概述 | The second edition of this popular textbook takes a pedagogical approach.Includes questions (classed as ‘harder‘ and ‘easier‘) which are aimed at students of varying abilities.The only textbook on thi | | 圖書封面 |  | | 描述 | This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. ."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 Hueckel 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 | Textbook 20112nd edition | | 關鍵詞 | ab initio calculations; density functional calculations; molecualr mechanics; potential energy surfaces | | 版次 | 2 | | doi | https://doi.org/10.1007/978-90-481-3862-3 | | isbn_softcover | 978-90-481-3861-6 | | isbn_ebook | 978-90-481-3862-3 | | copyright | Springer Science+Business Media B.V. 2011 |
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