| 書目名稱 | Perspectives in Electronic Structure Theory | | 編輯 | Roman F. Nalewajski | | 視頻video | http://file.papertrans.cn/745/744730/744730.mp4 | | 概述 | First monograph on alternative modern approaches to classical issues in chemistry..Provides necessary tools for reader‘s own original research in the field..Written for all experts in this field..Incl | | 圖書封面 |  | | 描述 | .The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance o | | 出版日期 | Book 2012 | | 關(guān)鍵詞 | chemical reactivity theory; electronic structure theory; molecular quantum mechanics; origins of chemic | | 版次 | 1 | | doi | https://doi.org/10.1007/978-3-642-20180-6 | | isbn_softcover | 978-3-642-43311-5 | | isbn_ebook | 978-3-642-20180-6 | | copyright | Springer-Verlag Berlin Heidelberg 2012 |
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