图书简介

Introduction . Survey of the importance of molecular orbital concepts in inorganic chemistry. Approach used in this book for teaching molecular orbital approaches to bonding. Nature of the problems presented in the chapters. Overall objectives of this book. The principles of quantum mechanics, and their expression in Matlab - A simultaneous review of quantum mechanics and introduction to Matlab coding. Introduction and scope. The wave function and superposition of states. Observables and operators. Eigenfunctions and eigenvalues. Time evolution. Measurements. The electronic structure of atoms. Atomic wavefunctions as a the basis of bonding. The hydrogen atom. Visualizing the radial wave functions. Slater type orbitals and their parameters. Visualizing the angular wave functions. Effects of going to multiple electrons. Molecular orbital theory illustrated with diatomic molecules. Introduction. Set-up of H2+? problem. Linear Combination of atomic orbitals. Overlap and Hamiltonian matrix elements. The variational principle and the secular determinant. Molecular orbitals of H2+. Moving from H2+ to H2. Generalization: the extended H?ckel and simple H?ckel methods. Molecular orbitals of N2 . Electronegativity perturbations: H2 vs. HHe+ and N2 vs. CO. From MO diagrams on the computer to ones on paper. Rules for construction of MO diagrams. Symmetry and group theory . Symmetry elements and operations. Matrix representations of symmetry operations. Symmetry groups. Multiplication tables, classes, and generators. Representations: reducible and irreducible. Character tables. Reduction of a basis. Projector operators and symmetry adapted linear combinations. Group theory and quantum mechanical integrals. MO models of main-group atom-centered molecules. Bonding in AR2 molecules: localization of MOs to recover Lewis-like structures. Geometry in AR2 molecules: Walsh diagrams and second-order Jahn-Teller effects. AR3: trigonal planar, pyramidal, and T-shaped. AR4:tetrahedral, square-planar, and see-saw geometries. AR5: trigonal bipyramidal vs. square pyramidal. AR6: octahedral; stereochemistry of lone pairs. Summary. Reactivity through Lewis acid/base interactions. Qualitative description of Lewis acid/base adduct formation. Bonding description of Lewis acid/base adducts: the fragment MO method. Examples: nucleophilic addition to carbonyls, superacids, superhalogens. Coordination compounds. Molecular geometry of coordination compounds. Fragment MOs of ligands: ?, ?-donor, and ?-acceptor orbitals. MO diagrams of octahedral complexes. Electron configurations: ?o vs. ?. Jahn-Teller effects. Kinetic inertness vs. lability. MO diagrams of tetrahedral and square planar complexes. Automated generation of MO models. Organometallic compounds. Survey of organometallic structures. Fragment MOs for expanded series of ligands. Ferrocene and piano-stool complexes: the isolobal analogy. The 18-electron rule. Cluster compounds. Survey of borohydride cluster compounds. Developing MO models for the skeletal component of compounds. The Wade-Mingos rules. Solid state structures. Group theory and translational symmetry: Bloch?s Theorem. 1-D periodic structures and

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