Electronic Structure and Properties of Transition Metal Compounds (eBook, PDF)
Introduction to the Theory
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Electronic Structure and Properties of Transition Metal Compounds (eBook, PDF)
Introduction to the Theory
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With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental molecular properties amidst cutting-edge applications. Including ~70 Example-Boxes and summary notes, questions, exercises, problem sets, and illustrations in each chapter, this publication is also suitable for use as a textbook for advanced undergraduate and graduate students. Novel material is introduced in description of multi-orbital chemical bonding, spectroscopic and magnetic properties, methods of electronic structure calculation,…mehr
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- Produktdetails
- Verlag: John Wiley & Sons
- Seitenzahl: 800
- Erscheinungstermin: 8. Juni 2010
- Englisch
- ISBN-13: 9780470573044
- Artikelnr.: 37297327
- Verlag: John Wiley & Sons
- Seitenzahl: 800
- Erscheinungstermin: 8. Juni 2010
- Englisch
- ISBN-13: 9780470573044
- Artikelnr.: 37297327
Abbreviations. 1 Introduction: Subject and Methods. 1.1 Objectives. 1.2
Definitions of Chemical Bonding and Transition Metal Coordination System.
1.3 The Schrodinger Equation. Summary Notes. References. 2 Atomic States.
2.1 One-Electron States. 2.2 Multielectron States: Energy Terms. Summary
Notes. Questions. Exercises and Problems. References. 3 Symmetry Ideas and
Group-Theoretical Description. 3.1 Symmetry Transformations and Matrices.
3.2 Groups of Symmetry Transformations. 3.3 Representations of Groups and
Matrices of Representations. 3.4 Classification of Molecular Terms and
Vibrations, Selection Rules, and Wigner-Eckart Theorem. 3.5 Construction of
Symmetrized Molecular Orbitals and Normal Vibrations. 3.6 The Notion of
Double Groups. Summary Notes. Exercises. References. 4 Crystal Field
Theory. 4.1 Introduction. 4.2 Splitting of the Energy Levels of One d
Electron in Ligand Fields. 4.3 Several d Electrons. 4.4 f -Electron Term
Splitting. 4.5 Crystal Field Parameters and Extrastabilization Energy. 4.6
Limits of Applicability of Crystal Field Theory. Summary Notes. Questions.
Exercises and Problems. References. 5 Method of Molecular Orbitals and
Related Approaches. 5.1 Basic Ideas of the MO LCAO Method. 5.2 Charge
Distribution and Bonding in the MO LCAO Method and the Case of Weak
Covalency. 5.3 Methods of Calculation of MO Energies and LCAO Coefficients.
5.4 Semiquantitative Approaches. 5.5 Semiempirical Methods. 5.6 Fragmentary
Calculations, Molecular Mechanics, and Combined Quantum/Classical (QM/MM)
Modeling. 5.7 General Comparison of Methods. Summary Notes. Exercises and
Problems. References. 6 Electronic Structure and Chemical Bonding. 6.1
Classification of Chemical Bonds by Electronic Structure and Role of d and
f Electrons in Coordination Bonding. 6.2 Qualitative Aspects and Electronic
Configurations. 6.3 Ligand Bonding. 6.4 Energies, Geometries, and Charge
Distributions. 6.5 Relativistic Effects. Summary Notes. Exercises and
Problems. References. 7 Electronic Control of Molecular Shapes and
Transformations via Vibronic Coupling. 7.1 Molecular Vibrations. 7.2
Vibronic Coupling. 7.3 The Jahn-Teller Effect. 7.4 Pseudo-Jahn-Teller
Effect and the Two-Level Paradigm. Summary Notes. Exercises and Problems.
References. 8 Electronic Structure Investigated by Physical Methods. 8.1
Band Shapes of Electronic Spectra. 8.2 d -d, Charge Transfer, Infrared, and
Raman Spectra. 8.3 X-Ray and Ultraviolet Photoelectron Spectra; EXAFS. 8.4
Magnetic Properties. 8.5 Gamma-Resonance Spectroscopy. 8.6 Electron Charge
and Spin Density Distribution in Diffraction Methods. Summary Notes.
Exercises and Problems. References. 9 Stereochemistry and Crystal
Chemistry. 9.1 Definitions. Semiclassical Approaches. 9.2 Vibronic Effects
in Stereochemistry. 9.3 Mutual Influence of Ligands. 9.4 Crystal
Stereochemistry. Summary Notes. Exercises and Problems. References. 10
Electron Transfer, Redox Properties, and Electron-Conformational Effects.
10.1 Electron Transfer and Charge Transfer by Coordination. 10.2 Electron
Transfer in Mixed-Valence Compounds. 10.3 Electron-Conformational Effects
in Biological Systems. Summary Notes. Exercises and Problems. References.
11 Reactivity and Catalytic Action. 11.1 Electronic Factors in Reactivity.
11.2 Electronic Control of Chemical Activation via Vibronic Coupling. 11.3
Direct Computation of Energy Barriers of Chemical Reactions. Summary Notes.
Questions and Problems. References. Appendixes. Answers and Solutions.
Subject Index. Formula Index.
Abbreviations. 1 Introduction: Subject and Methods. 1.1 Objectives. 1.2
Definitions of Chemical Bonding and Transition Metal Coordination System.
1.3 The Schrodinger Equation. Summary Notes. References. 2 Atomic States.
2.1 One-Electron States. 2.2 Multielectron States: Energy Terms. Summary
Notes. Questions. Exercises and Problems. References. 3 Symmetry Ideas and
Group-Theoretical Description. 3.1 Symmetry Transformations and Matrices.
3.2 Groups of Symmetry Transformations. 3.3 Representations of Groups and
Matrices of Representations. 3.4 Classification of Molecular Terms and
Vibrations, Selection Rules, and Wigner-Eckart Theorem. 3.5 Construction of
Symmetrized Molecular Orbitals and Normal Vibrations. 3.6 The Notion of
Double Groups. Summary Notes. Exercises. References. 4 Crystal Field
Theory. 4.1 Introduction. 4.2 Splitting of the Energy Levels of One d
Electron in Ligand Fields. 4.3 Several d Electrons. 4.4 f -Electron Term
Splitting. 4.5 Crystal Field Parameters and Extrastabilization Energy. 4.6
Limits of Applicability of Crystal Field Theory. Summary Notes. Questions.
Exercises and Problems. References. 5 Method of Molecular Orbitals and
Related Approaches. 5.1 Basic Ideas of the MO LCAO Method. 5.2 Charge
Distribution and Bonding in the MO LCAO Method and the Case of Weak
Covalency. 5.3 Methods of Calculation of MO Energies and LCAO Coefficients.
5.4 Semiquantitative Approaches. 5.5 Semiempirical Methods. 5.6 Fragmentary
Calculations, Molecular Mechanics, and Combined Quantum/Classical (QM/MM)
Modeling. 5.7 General Comparison of Methods. Summary Notes. Exercises and
Problems. References. 6 Electronic Structure and Chemical Bonding. 6.1
Classification of Chemical Bonds by Electronic Structure and Role of d and
f Electrons in Coordination Bonding. 6.2 Qualitative Aspects and Electronic
Configurations. 6.3 Ligand Bonding. 6.4 Energies, Geometries, and Charge
Distributions. 6.5 Relativistic Effects. Summary Notes. Exercises and
Problems. References. 7 Electronic Control of Molecular Shapes and
Transformations via Vibronic Coupling. 7.1 Molecular Vibrations. 7.2
Vibronic Coupling. 7.3 The Jahn-Teller Effect. 7.4 Pseudo-Jahn-Teller
Effect and the Two-Level Paradigm. Summary Notes. Exercises and Problems.
References. 8 Electronic Structure Investigated by Physical Methods. 8.1
Band Shapes of Electronic Spectra. 8.2 d -d, Charge Transfer, Infrared, and
Raman Spectra. 8.3 X-Ray and Ultraviolet Photoelectron Spectra; EXAFS. 8.4
Magnetic Properties. 8.5 Gamma-Resonance Spectroscopy. 8.6 Electron Charge
and Spin Density Distribution in Diffraction Methods. Summary Notes.
Exercises and Problems. References. 9 Stereochemistry and Crystal
Chemistry. 9.1 Definitions. Semiclassical Approaches. 9.2 Vibronic Effects
in Stereochemistry. 9.3 Mutual Influence of Ligands. 9.4 Crystal
Stereochemistry. Summary Notes. Exercises and Problems. References. 10
Electron Transfer, Redox Properties, and Electron-Conformational Effects.
10.1 Electron Transfer and Charge Transfer by Coordination. 10.2 Electron
Transfer in Mixed-Valence Compounds. 10.3 Electron-Conformational Effects
in Biological Systems. Summary Notes. Exercises and Problems. References.
11 Reactivity and Catalytic Action. 11.1 Electronic Factors in Reactivity.
11.2 Electronic Control of Chemical Activation via Vibronic Coupling. 11.3
Direct Computation of Energy Barriers of Chemical Reactions. Summary Notes.
Questions and Problems. References. Appendixes. Answers and Solutions.
Subject Index. Formula Index.