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Contents Preface to Third Edition Preface to Second Edition Preface to First Edition Chapter 1 THEORIES IN CONFLICT 1.1 Introduction. 1.2 The Ammonia Molecule. 1.2.1 The atomic orbital model. 1.2.2 The hybrid orbital model. 1.2.3 The electronrepulsion model. 1.2.4 The electronspinrepulsion model. 1.2.5 Accurate calculations. Chapter 2 THE SYMMETRY OF THE WATER MOLECULE 2.1 Symmetry Operations and Symmetry Elements. 2.2 Multipliers associated with symmetry operations. 2.3 Group multiplication tables. 2.4 Character Tables. Chapter 3 THE ELECTRONIC STRUCTURE OF THE WATER MOLECULE 3.1 The orthonormal properties of irreducible representations. 3.2 The transformation properties of atomic orbitals in the water molecule. 3.3 A reducible representation. 3.4 Symmetryadapted combinations. 3.5 The bonding interactions in H2O and their angular dependence. 3.6 The molecular orbital energy level diagram for H2O. 3.7 Comparison with experiment. 3.8 The Walsh diagram for triatomic dihydrides. 3.9 Simple models for the bonding in H2O. 3.10 A rapprochement between simple and symmetry models. CHAPTER 4 VIBRATIONAL SPECTRA OF THE WATER MOLECULE 4.1 Vibrations of the water molecule. Part 1 (easy). 4.2 Vibrations of the water molecule. Part 2 (less easy!). 4.3 Product functions. 4.4 Direct products and quantum mechanical integrals. Chapter 5 THE D2h CHARACTER TABLE AND THE ELECTRONIC STRUCTURES OF ETHENE (ETHYLENE) AND DIBORANE 5.1 The symmetry of the ethene molecule. 5.2 The character and multiplication tables of the D2h group. 5.3 Direct products of groups. 5.4 Nodal patterns of the irreducible representations of the D2h group. 5.5 The symmetries of the carbon atomic orbitals in ethene. 5.6 The symmetries of the hydrogen 1s orbitals in ethene. 5.7 The Projection Operator method. 5.8 Bonding in the ethene molecule. 5.9 Bonding in the diborane molecule. 5.10 Comparison with other models. Chapter 6 THE ELECTRONIC STRUCTURE OF BROMINE PENTAFLUORIDE, BrF5. 6.1 Symmetry operations of the C4v group. 6.2 Problems in using the C4v group. 6.3 Orthonormality relationships. 6.4 The derivation of the C4v character table using the orthonormality theorems. 6.5 Nodal Patterns of the irreducible representations of C4v. 6.6 The bonding in the BrF5 molecule. Chapter 7 THE ELECTRONIC STRUCTURE OF THE AMMONIA MOLECULE 7.1 The symmetry of the ammonia molecule. 7.2 Nodal patterns of the irreducible representations of C3v. 7.3 The bonding in the ammonia molecule. Chapter 8 THE ELECTRONIC STRUCTURES OF SOME OCTAHEDRAL MOLECULES 8.1 The symmetry operations of the octahedron. 8.2 Nodal patterns of the irreducible representations of the Oh group. 8.4 The bonding in the SF6 molecule. 8.4 Octahedral transition metal complexes. Chapter 9 POINT GROUPS AND THEIR RELATIONSHIPS 9.1 The determination of the point group of a molecule. 9.2 The relationships between point groups. 9.3 Correlation tables. CHAPTER 10 TETRAHEDRAL, ICOSAHEDRAL AND SPHERICAL SYMMETRIES. 10.1 An overview. 10.2 The tetrahedron. 10.3 The icosahedron. 10.4 Spherical symmetry. 10.5 Linear molecules. Chapter 11 ãELECTRON SYSTEMS 11.1 Square cyclobutadiene and the C4 point group 11.2 Working with complex characters. 11.3 The ã orbitals of cyclobutadiene 11.4 The energies of the ã orbitals of cyclobutadiene in the H¿ckel approximation. 11.5 Symmetry and chemical reactions Chapter 12 THE GROUP THEORY OF ELECTRON SPIN 12.1 The problem of electron spin. 12.2 More about the symmetry of product functions. 12.3 Configurations and terms. 12.4 The inclusion of electron spin. Chapter 13 SPACE GROUPS 13.1 The Crystal Systems. 13.2 The Bravais Lattices. 13.3 The thirtytwo crystallographic point groups. 13.4 The Symmorphic Space Groups. 13.5 The NonSymmorphic Space Groups. 13.7 Unit cells. 13.8 Wigner-Seitz unit cells. Chapter 14 SPECTROSCOPIC STUDIES OF CRYSTALS 14.1 Translational Invariance. 14.2 The Factor Group and Unit Cell Group Models. 14.3 Examples of use of the Factor and Unit Cell Group Models. 14.4 The ?(CO) spectra of crystalline (C6H6)Cr(CO)3. 14.5 The vibrational spectrum of a M(C?O)3 species crystallising in the C2/c (C2h6) space group using the unit cell model. Appendix 1 GROUPS AND CLASSES: DEFINITIONS AND EXAMPLES A1.1 Groups. A1.2 Some examples of groups. A1.3 The Classes of a group. A1.4 Class Algebra. Appendix 2 MATRIX ALGEBRA AND GROUP THEORY A2.1 Matrix Algebra and Symmetry Operations. A2.2 Direct Products. Appendix 3 CHARACTER TABLES OF THE MORE IMPORTANT POINT GROUPS Appendix 4 THE FLUORINE GROUP ORBITALS OF ? SYMMETRY IN SF6 A4.1 Ligand group orbitals of complex ions. APPENDIX 5 THE HERMANNMAUGUIN NOTATION APPENDIX 6 NONSYMMORPHIC RELATIVES OF THE POINT GROUP D2
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