• 1. ATOMIC AND MOLECULAR ORBITALS 1.1. Introduction, 1.2. Atomic Orbitals, 1.3. Molecular Orbitals,
• 2. CONCEPTS OF BONDING AND ORBITAL INTERACTION 2.1. Orbital Interaction Energy, A. Degenerate Interaction, B. Nondegenerate Interaction, 2.2. Molecular Orbital Coefficients, A. Degenerate Interaction, B. Nondegenerate Interaction, 2.3. The Two Orbital Problem
• Summary, 2.4. Electron Density Distribution,
• 3. PERTURBATIONAL MOLECULAR ORBITAL THEORY 3.1. Introduction, 3.2. Intermolecular Perturbation, 3.3. Linear H3, HF and theThree Orbital Problem, 3.4. Degenerate Perturbation,
• 4. SYMMETRY CONSIDERATIONS 4.1. Introduction, 4.2. Symmetry of Molecules, 4.3. Representations of Groups, 4.4. Symmetry Properties of Orbitals, 4.5. Symmetry-Adapted Wavefunctions, 4.6. Direct Products, 4.7. Symmetry Properties, Integrals and the Noncrossing Rule, 4.8. Principles of Orbital Construction Using Symmetry Principles, 4.9. Symmetry Properties of Molecular Vibrations,
• 5. MOLECULAR ORBITAL CONSTRUCTION FROM FRAGMENT ORBITALS 5.1. Introduction, 5.2. Triangular H3, 5.3. Rectangular and Square Planar H4, 5.4. Tetrahedral H4, 5.5. Linear H4, 5.6. Pentagonal H5 and Hexagonal H6, 5.7. Orbitals of ?a Systems,
• 6. MOLECULAR ORBITALS OF DIATOMIC MOLECULES AND ELECTRONEGATIVITY PERTURBATION 6.1. Introduction, 6.2. Orbital Hybridization, 6.3. Molecular Orbitals of Diatomic Molecules, 6.4. Electronegativity Perturbation, 6.5. Photoelectron Spectroscopy,
• 7. MOLECULAR ORBITALS AND GEOMETRICAL PERTURBATIONS 7.1. Molecular Orbitals of AH2, 7.2. Geometrical Perturbation, 7.3. Walsh Diagrams, 7.4. Jahn-Teller Distortions, A. First-Order Jahn-Teller Distortion, B. Second-Order Jahn-Teller Distortion, C. Three-Center Bonding, 7.5. Bond Orbitals and PE Spectra of AH2 Molecules,
• 8. STATE WAVEFUNCTIONS AND STATE ENERGIES 8.1. Introduction, 8.2. The Molecular Hamiltonian and State Wavefunctions, 8.3. The Fock Operator, 8.4. State Energy, 8.5. Excitation Energy, 8.6. Ionization Potential and Electron Affinity, 8.7. Electron Density Distribution and the Magnitudes of Coulomb and Exchange Repulsions, 8.8. Low vs. High Spin States, 8.9. Electron-Electron Repulsion and Charged Species, 8.10. Configuration Interaction, 8.11. The LDA Approach,
• 9. MOLECULAR ORBITALS OF SMALL BUILDING BLOCKS 9.l. Introduction, 9.2. The AH System, 9.3. Shapes of AH3 Systems, 9.4. ?a-Bonding Effects of Ligands, 9.5. The AH4 System, 9.6. The AHn Series
• Some Generalizations,
• 10. MOLECULES WITH TWO HEAVY ATOMS 10.1. Introduction, 10.2. A2H6 Systems, 10.3. Twelve-Electron A2H4 Systems, A. Sudden Polarization, B. Substituent Effects, C. Dimerization of AH2 and Pyramidalization of A2H4, 10.4. Fourteen-Electron AH2BH2 Systems, l0.5. AH3BH2 Systems, 10.6. AH3BH Systems,
• 11. ORBITAL INTERACTIONS THROUGH SPACE AND THROUGH BONDS 11.l. Introduction, 11.2. In-Plane o Orbitals of Small Rings, A. Cyclopropane, B. Cyclobutane, 11.3. Through-Bond Interactions, A. The Nature of Through-Bond Coupling, B. Other Through-Bond Coupling Units, 11.4. Breaking a C-C Bond,
• 12. POLYENES AND CONJUGATED SYSTEMS 12.1. Acylic Polyenes, 12.2. Huckel Theory, 12.3. Cyclic Systems, 12.4. Cross-Conjugated Polyenes, 12.5. Perturbations of Cyclic Systems, 12.6. Conjugation in Three Dimensions,
• 13. SOLIDS 13.1. Energy Bands, 13.2. Distortions of One-Dimensional Systems, 13.3. Other One-Dimensional Systems, 13.4. Two and Three-Dimensional Systems, 13.5. Electron Counting and Structure, 13.6. High Spin and Low Spin Considerations,
• 14. HYPERVALENT MOLECULES 14.1. Orbitals of Octahedrally Based Molecules, 14.2. Solid State Hypervalent Compounds, 14.3. Geometries of Hypervalent Molecules,
• 15. TRANSITION METAL COMPLEXES--A STARTING POINT AT THE OCTAHEDRON 15.l. Introduction, 15.2. Octahedral ML6, 15.3. ?a-Effects in an Octahedron, 15.4. Distortions from Octahedral Geometry, 15.5. Octahedral Solids,
• 16. SQUARE PLANAR, TETRAHEDRAL ML4 COMPLEXES AND ELECTRON COUNTING 16.1. Introduction, 16.2. The Square Planar ML4 Molecule, 16.3. Electron Counting, 16.4. The Square Planar - Tetrahedral ML4 Interconversion, 16.5. The Solid State,
• 17. FIVE COORDINATION 17.1. Introduction, 17.2. The C4V ML5 Fragment, 17.3. Five Coordination, 17.4. Molecules Built up from ML5 Fragments, 17.5. Pentacoordinate Nitrosyls, 17.6. Square Pyramids in the Solid State,
• 18. THE C2v ML3 FRAGMENT 18.1. Introduction, 18.2. The Orbitals of a C2v ML3 Fragment, 18.3. ML3-Containing Metallocycles, 18.4. Comparison of C2V ML3 and C4v ML5 Fragments,
• 19. THE ML2 AND ML4 FRAGMENTS 19.l. Development of the C2V ML4 Fragment Orbitals, 19.2. The Fe(CO)4 Story, 19.3. Olefin-ML4 Complexes and M2L8 Dimers, 19.4. The C2v ML2 Fragment, 19.5. Polyene-ML2 Complexes, 19.6. Reductive Elimination and Oxidative Addition,
• 20. COMPLEXES OF ML3, MCp, AND Cp2M 20.1. Derivation of the Orbitals for a C3V ML3 Fragment, 20.2. The CpM Fragment Orbitals, 20.3. Cp2M and Metallocenes, 20.4. Cp2MLn Complexes,
• 21. THE ISOLOBAL ANALOGY 21.1. Introduction, 21.2. Generation of Isolobal Fragments, 21.3. Caveats, 21.4. Illustrations of the Isolobal Analogy, 21.5. Reactions, 21.6. Extensions,
• 22. CLUSTER COMPOUNDS 22.1. Types of Cluster Compounds, 22.2. Cluster Orbitals, 22.3. Wade's Rules, 22.4. Violations, 22.5. Extensions,
• 23. CHEMISTRY ON THE SURFACE 23.1. Introduction, 23.2. General Structural Considerations, 23.3. General Considerations of Adsorption on Surfaces, 23.4. Diatomics on a Surface, 23.5. The Surface of Semiconductors,
• 24. Magnetic Properties 24.1. Introduction 24.2. The Magnetic Insulating State A. Electronic Structures B. Factors Affecting the Effective On-site Repulsion C. Effect of Spin Arrangement On the Band Gap 24.3. Properties Associated With the Magnetic Moment A. The Magnetic Moment B. Magnetization C. Magnetic Susceptibility D. Experimental Investigation of Magnetic Energy Levels 24.4. Symmetric Spin Exchange A. Mapping Analysis For a Spin Dimer B. Through-space and Through-bond Orbital Interactions Leading To Spin Exchange C. Mapping Analysis Based On Broken-symmetry States 24.5. Magnetic Structure A. Spin Frustration and Non-collinear Spin Arrangement B. Long-range Antiferromagnetic Order C. Ferromagnetic and Ferromagnetic-like Transitions D. Typical Cases Leading to Ferromagnetic Interaction E. Short Range Order 24.6. The Energy Gap in the Magnetic Energy Spectrum A. Spin Gap and Field-induced Magnetic Order B. Magnetization Plateaus 24.7. Spin-orbit Coupling A. Spin Orientation B. Single-ion Anisotropy C. Uniaxial Magnetism vs. Jahn-Teller Instability D. The Dzyaloshinskii-Moriya (DM) Interaction E. Singlet-triplet Mixing Under Spin-orbit Coupling 24.8. What Appears Versus What Is A. Idle Spin In Cu3(OH)4SO4? B. The FM-AFM Versus AFM-AFM Chain? C. Diamond Chains? D. Spin Gap Behavior of a 2D Square Net? 24.9. Model Hamiltonians Beyond the Level of Spin Exchange 24.10. Summary Remarks
• Appendix I. Perturbational Molecular Orbital Theory
• Appendix II. Some Common Group Tables
• Appendix III. Normal Modes for Some Common Structural Types INDEX.
• (source: Nielsen Book Data)

• Preface xi About the Authors xiii
• Chapter 1 Atomic and Molecular Orbitals 1 1.1 Introduction 1 1.2 Atomic Orbitals 1 1.3 Molecular Orbitals 7
• Chapter 2 Concepts of Bonding and Orbital Interaction 15 2.1 Orbital Interaction Energy 15 2.2 Molecular Orbital Coefficients 20 2.3 The Two-Orbital Problem-Summary 24 2.4 Electron Density Distribution 26
• Chapter 3 Perturbational Molecular Orbital Theory 32 3.1 Introduction 32 3.2 Intermolecular Perturbation 35 3.3 Linear H3, HF, and the Three-Orbital Problem 38 3.4 Degenerate Perturbation 43
• Chapter 4 Symmetry 47 4.1 Introduction 47 4.2 Symmetry of Molecules 47 4.3 Representations of Groups 53 4.4 Symmetry Properties of Orbitals 59 4.5 Symmetry-Adapted Wavefunctions 62 4.6 Direct Products 65 4.7 Symmetry Properties, Integrals, and the Noncrossing Rule 67 4.8 Principles of Orbital Construction Using Symmetry Principles 69 4.9 Symmetry Properties of Molecular Vibrations 73
• Chapter 5 Molecular Orbital Construction from Fragment Orbitals 78 5.1 Introduction 78 5.2 Triangular H3 78 5.3 Rectangular and Square Planar H4 82 5.4 Tetrahedral H4 84 5.5 Linear H4 86 5.6 Pentagonal H5 and Hexagonal H6 88 5.7 Orbitals of Cyclic Systems 91
• Chapter 6 Molecular Orbitals of Diatomic Molecules and Electronegativity Perturbation 97 6.1 Introduction 97 6.2 Orbital Hybridization 98 6.3 Molecular Orbitals of Diatomic Molecules 99 6.4 Electronegativity Perturbation 105 6.5 Photoelectron Spectroscopy and Through-Bond Conjugation 112
• Chapter 7 Molecular Orbitals and Geometrical Perturbation 123 7.1 Molecular Orbitals of AH2 123 7.2 Geometrical Perturbation 128 7.3 Walsh Diagrams 131 7.4 Jahn-Teller Distortions 134 7.5 Bond Orbitals and Photoelectron Spectra Of AH2 Molecules 141
• Chapter 8 State Wavefunctions and State Energies 151 8.1 Introduction 151 8.2 The Molecular Hamiltonian and State Wavefunctions 152 8.3 Fock Operator 154 8.4 State Energy 156 8.5 Excitation Energy 157 8.6 Ionization Potential and Electron Affinity 160 8.7 Electron Density Distribution and Magnitudes of Coulomb and Exchange Repulsions 160 8.8 Low versus High Spin States 162 8.9 Electron-Electron Repulsion and Charged Species 164 8.10 Configuration Interaction 165 8.11 Toward More Quantitative Treatments 170 8.12 The Density Functional Method 174
• Chapter 9 Molecular Orbitals of Small Building Blocks 179 9.1 Introduction 179 9.2 The AH System 179 9.3 Shapes of AH3 Systems 182 9.4 p-Bonding Effects of Ligands 190 9.5 The AH4 System 193 9.6 The AHn Series-Some Generalizations 198
• Chapter 10 Molecules with Two Heavy Atoms 204 10.1 Introduction 204 10.2 A2H6 Systems 204 10.3 12-Electron A2H4 Systems 208 10.4 14-Electron AH2BH2 Systems 220 10.5 AH3BH2 Systems 223 10.6 AH3BH Systems 232
• Chapter 11 Orbital Interactions through Space and through Bonds 241 11.1 Introduction 241 11.2 In-Plane s orbitals of Small Rings 241 11.3 Through-Bond Interaction 253 11.3.1 The Nature of Through-Bond Coupling 253 11.3.2 Other Through-Bond Coupling Units 256 11.4 Breaking a C--C Bond 258
• Chapter 12 Polyenes and Conjugated Systems 272 12.1 Acyclic Polyenes 272 12.2 Huckel Theory 274 12.3 Cyclic Systems 277 12.4 Spin Polarization 285 12.5 Low- versus High-Spin States in Polyenes 289 12.6 Cross-Conjugated Polyenes 291 12.7 Perturbations of Cyclic Systems 294 12.8 Conjugation in Three Dimensions 303
• Chapter 13 Solids 313 13.1 Energy Bands 313 13.2 Distortions in One-Dimensional Systems 328 13.3 Other One-Dimensional Systems 334 13.4 Two- and Three-Dimensional Systems 339 13.5 Electron Counting and Structure 350 13.6 High-Spin and Low-Spin Considerations 353
• Chapter 14 Hypervalent Molecules 359 14.1 Orbitals of Octahedrally Based Molecules 359 14.2 Solid-State Hypervalent Compounds 373 14.3 Geometries of Hypervalent Molecules 383
• Chapter 15 Transition Metal Complexes: A Starting Point at the Octahedron 401 15.1 Introduction 401 15.2 Octahedral ML6 402 15.3 p-Effects in an Octahedron 406 15.4 Distortions from an Octahedral Geometry 416 15.5 The Octahedron in the Solid State 423
• Chapter 16 Square Planar, Tetrahedral ML4 Complexes, and Electron Counting 436 16.1 Introduction 436 16.2 The Square Planar ML4 Molecule 436 16.3 Electron Counting 438 16.4 The Square Planar-Tetrahedral ML4 Interconversion 448 16.5 The Solid State 453
• Chapter 17 Five Coordination 465 17.1 Introduction 465 17.2 The C4v ML5 Fragment 466 17.3 Five Coordination 468 17.4 Molecules Built Up from ML5 Fragments 480 17.5 Pentacoordinate Nitrosyls 489 17.6 Square Pyramids in The Solid State 492
• Chapter 18 The C2v ML3 Fragment 503 18.1 Introduction 503 18.2 The Orbitals of A C2v ML3 Fragment 503 18.3 ML3-Containing Metallacycles 511 18.4 Comparison of C2v ML3 and C4v ML5 Fragments 518
• Chapter 19 The ML2 and ML4 Fragments 527 19.1 Development of the C2v ML4 Fragment Orbitals 527 19.2 The Fe(CO)4 Story 529 19.3 Olefin-ML4 Complexes and M2L8 Dimers 533 19.4 The C2v ML2 Fragment 537 19.5 Polyene-ML2 Complexes 539 19.6 Reductive Elimination and Oxidative Addition 552
• Chapter 20 Complexes of ML3, MCp and Cp2M 570 20.1 Derivation of Orbitals for a C3v ML3 Fragment 570 20.2 The CpM Fragment Orbitals 582 20.3 Cp2M and Metallocenes 592 20.4 Cp2MLn Complexes 595
• Chapter 21 The Isolobal Analogy 616 21.1 Introduction 616 21.2 Generation of Isolobal Fragments 617 21.3 Caveats 621 21.4 Illustrations of the Isolobal Analogy 623 21.5 Reactions 634 21.6 Extensions 639
• Chapter 22 Cluster Compounds 653 22.1 Types of Cluster Compounds 653 22.2 Cluster Orbitals 657 22.3 Wade s Rules 660 22.4 Violations 671 22.5 Extensions 677
• Chapter 23 Chemistry on the Surface 691 23.1 Introduction 691 23.2 General Structural Considerations 693 23.3 General Considerations of Adsorption on Surfaces 696 23.4 Diatomics on a Surface 699 23.5 The Surface of Semiconductors 721
• Chapter 24 Magnetic Properties 735 24.1 Introduction 735 24.2 The Magnetic Insulating State 736 24.3 Properties Associated with the Magnetic Moment 741 24.4 Symmetric Spin Exchange 745 24.5 Magnetic Structure 754 24.6 The Energy Gap in the Magnetic Energy Spectrum 763 24.7 Spin Orbit Coupling 766 24.8 What Appears versus What Is 778 24.9 Model Hamiltonians Beyond the Level of Spin Exchange 785 24.10 Summary Remarks 785 Problems 786 References 789
• Appendix I Perturbational Molecular Orbital Theory 793
• Appendix II Some Common Group Tables 803
• Appendix III Normal Modes for Some Common Structural Types 808 Index 813.
• (source: Nielsen Book Data)

• 8.7 Electron Density Distribution and Magnitudes of Coulomb and Exchange Repulsions8.8 Low versus High Spin States; 8.9 Electron-Electron Repulsion and Charged Species; 8.10 Configuration Interaction; 8.11 Toward More Quantitative Treatments; 8.12 The Density Functional Method; Problems; References; Chapter 9: Molecular Orbitals of Small Building Blocks; 9.1 Introduction; 9.2 The AH System; 9.3 Shapes of AH3 Systems; 9.4 π-Bonding Effects of Ligands; 9.5 The AH4 System; 9.6 The AHn Series-Some Generalizations; Problems; References; Chapter 10: Molecules with Two Heavy Atoms; 10.1 Introduction

This new edition of a bestselling reference on applied molecular orbital theory covers organic, organometallic, inorganic, and solid state chemistry, demonstrating how common orbital situations arise through the whole chemical spectrum. This latest edition features a new chapter on current concepts in solid state chemistry, examples of recent advances in the field, more detailed information on trends in the periodic table, expanded information on the mechanics of group theory, and a new chapter on metals. An essential reference for chemists in the areas of organic, inorganic, solid state, and computational chemistry.
(source: Nielsen Book Data)

• Survey of classical mechanics
• The old quantum theory
• The Schrodinger wave equation with the harmonic oscillator as an example
• The wave equation for a system of point particles in three dimensions
• the hydrogen atom
• Perturbation theory
• The variation method and other approximate methods
• The spinning electron and the pauli exclusion principle, with a discussion of the Helium atom
• Many-electron atoms
• The rotation and vibration of molecules
• Pertubation theory involving the time, the emission and absorption of radiation, and the resonance phenomenon
• The structure of simple molecules
• The structure of complex molecules
• Miscellaneous application of quantum mechanic
• General theory of quantum mechanics