| Description |
1 online resource (xix, 718 pages) : illustrations |
| Contents |
Part 1. FOUNDATIONS OF QUANTUM MECHANICS -- Sources -- Mathematical Apparatus -- Basic Concepts and Axioms -- Hydrogen-Like Atom -- Part 2. THEORIES OF ELECTRONIC STRUCTURE -- Approximating Molecular Schrödinger Equation -- Wave Function Methods -- Density Functional Theory -- Part 3. INSIGHTS FROM INFORMATION THEORY -- Elements of Information Theory -- Schrödinger Equations from Information Principles -- Electron Density as Carrier of Information -- Bonded Atoms from Information Theory -- Orbital Communication Theory of the Chemical Bond -- Part 4. CHEMICAL CONCEPTS FOR MOLECULAR STRUCTURE AND REACTIVITY -- Alternative Perspectives in Chemical Theories -- Coupling Between Electronic and Geometrical Structures -- Qualitative Approaches to Reactivity Phenomena |
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pt. 1. Foundations of quantum mechanics -- pt. 2. Theories of electronic structure -- pt. 3. Insights from information theory -- pt. 4. Chemical concepts for molecular structure and reactivity |
| Summary |
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 of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized |
| Analysis |
Chemistry |
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Quantum theory |
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Theoretical and Computational Chemistry |
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Solid State Physics |
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Quantum Physics |
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Atomic/Molecular Structure and Spectra |
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Quantum Information Technology, Spintronics |
| Bibliography |
Includes bibliographical references and index |
| Subject |
Quantum chemistry.
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Molecular structure.
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molecular structure.
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SCIENCE -- Chemistry -- Physical & Theoretical.
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Science des matériaux.
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Chimie.
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Molecular structure
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Quantum chemistry
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| Form |
Electronic book
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| ISBN |
9783642201806 |
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3642201806 |
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3642201792 |
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9783642201790 |
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