书籍名称：Orbital Interactions in Chemistry 书籍作者：Thomas A. Albright, Jeremy K. Burdett, Myung-Hwan Whangbo 出版社：Wiley 出版日期：2013 页数：833 Pages 书籍图片(或封面)： 书籍内容简介： This book takes the problem one step further. We shall study in some detail the mechanics behind the molecular orbital level structures of molecules. We shall ask why these orbitals have a particular form and are energetically ordered in the way that they are, and whether they are generated by a Hartree–Fock (HF), density functional, or semiempirical technique. Furthermore, we want to understand in a qualitative or semiquantitative sense what happens to the shape and energy of orbitals when the molecule distorts or undergoes a chemical reaction. These models are useful to the chemical community. They collect data to generate patterns and ideally offer predictions about the directions of future research. An experimentalist must have an understanding of why molecules of concern react the way they do, as well as what determines their molecular structure and how this influences reactivity. So too, it is the duty and obligation of a theorist (or an experimentalist doing calculations on the side) to understand why the numbers from a calculation come out the way they do. Models in this vein must be simple. The ones we use here are based on concepts such as symmetry, overlap, and electronegativity. The numerical and computational aspects of the subject in this book are deliberately de-emphasized. In fact there were only a couple of computational numbers cited in the first edition. People sometimes expressed the opinion that the book was based on extended Hückel theory. It, in fact, was and is not. An even more parochial attitude (and unfortunately common one) was expressed recently “I imagine that there are still people that do HF calculations too. But these days they cannot be taken too seriously.” In this edition, computational results from a wide variety of levels have been cited. This is certainly not to say that computations at a specific level of theory will accurately reproduce experimental data. It is reassuring to chemists that, say, a geometry optimization replicates the experimental structure for a molecule. But that does not mean that the calculation tells the user why the molecule does have the geometry that it does or what other molecules have a similar bonding scheme. The goal of our approach is the generation of global ideas that will lead to a qualitative understanding of electronic structure no matter what computational levels have been used. 书籍目录： Preface xi About the Authors xiii Chapter 1 | Atomic and Molecular Orbitals 1 Chapter 2 | Concepts of Bonding and Orbital Interaction 15 Chapter 3 | Perturbational Molecular Orbital Theory 32 Chapter 4 | Symmetry 47 Chapter 5 | Molecular Orbital Construction from Fragment Orbitals 78 Chapter 6 | Molecular Orbitals of Diatomic Molecules and Electronegativity Perturbation 97 Chapter 7 | Molecular Orbitals and Geometrical Perturbation 123 Chapter 8 | State Wavefunctions and State Energies 151 Chapter 9 | Molecular Orbitals of Small Building Blocks 179 Chapter 10 | Molecules with Two Heavy Atoms 204 Chapter 11 | Orbital Interactions through Space and through Bonds 241 Chapter 12 | Polyenes and Conjugated Systems 272 Chapter 13 | Solids 313 Chapter 14 | Hypervalent Molecules 359 Chapter 15 | Transition Metal Complexes: A Starting Point at the Octahedron 401 Chapter 16 | Square Planar, Tetrahedral ML4 Complexes, and Electron Counting 436 Chapter 17 | Five Coordination 465 Chapter 18 | The C2v ML3 Fragment 503 Chapter 19 | The ML2 and ML4 Fragments 527 Chapter 20 | Complexes of ML3, MCp and Cp2M 570 Chapter 21 | The Isolobal Analogy 616 Chapter 22 | Cluster Compounds 653 Chapter 23 | Chemistry on the Surface 691 Chapter 24 | Magnetic Properties 735 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
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