Electronic Structure and Properties of Transition Metal Compounds (PDF)

Preface. Foreword to the First Edition. Mathematical Symbols. Abbreviations. 1 Introduction: Subject and Methods. 1.1 Objectives. 1.2 Definitions of Chemical Bonding and Transition Metal Coordination System. 1.3 The Schrödinger 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

Isaac B. Bersuker, PhD, DSc, is a Senior Research Scientist and Adjunct Professor of Theoretical Chemistry at the University of Texas at Austin. He is a member of the Academy of Sciences of Moldova (former USSR) and the recipient of numerous awards, including the Medal of Honor (Republic of Moldova), David Ben-Gurion Medal (Be'er Sheva University), Chugaev Medal (Russian Academy of Sciences), and the 1979 State Prize Laureate (USSR).

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