Contemporary Quantum Chemistry: An Introduction

ISBN-13: 9781468422702 / Angielski / Miękka / 2012 / 376 str.

J. Goodisman

Opis

Some knowledge of the principles of quantum mechanics and how they are applied to theoretical chemistry, it is generally agreed, should be part of the education of all chemists. This instruction in quantum chemistry is either added to the more traditional topics of physical chemistry or given separately; at Syracuse University it forms the third semester of the physical chemistry sequence. While a wide variety of textbooks and monographs on the subject of quantum chemistry exists, the author of the present text found that none of them was satisfactory for his purposes, i. e., none fit his ideas of what subjects should be discussed and in what way. This book is presented with the hope that others with similar experiences will agree with him and endorse his conclusions. The undergraduate student to whom our attentions are directed is a chemistry major, but probably will not go on to graduate school in physical chemistry. He may take several more chemistry courses as an undergraduate and then seek a position in industry, or perhaps he will do graduate work in organic or inorganic chemistry. (Of course, one never stops hoping that, as a result of this first course, he will decide to learn more quantum chem istry."

Spis treści

1. Electrons in Atoms and Molecules.- 1.1. Introduction.- 1.2. What Do Electrons Look Like?.- 1.3. Waves.- Problems.- 2. The Wave Equation.- 2.1. Derivation of the Wave Equation.- 2.2. Solutions to the Wave Equation.- 2.3. Numerical Solution.- Appendix. Traveling Waves.- Problems.- 3. The One-Dimensional Schrödinger Equation.- 3.1. The Wave Function.- 3.2. The Particle in the Box.- 3.3. What One Can Do with Wave Functions.- 3.4. A Dose of Mathematics.- Problems.- 4. The Variational Method and the Harmonic Oscillator.- 4.1. The Variational Method.- 4.2. The Harmonic Oscillator.- 4.3. Harmonic Oscillator Energies and the Diatomic Molecule.- 4.4. Harmonic Oscillator Wave Functions.- Appendix A. Orthogonality.- Appendix B. Excited States and Variation.- Problems.- 5. Three-Dimensional Problems.- 5.1. Separation of Variables.- 5.2. Spherical Symmetry.- 5.3. Angular Equations for Spherical Symmetry.- 5.4. The Rotating Diatomic Molecule.- Appendix. The Three-Dimensional Harmonic Oscillator.- Problems.- 6. Hydrogenlike Atoms.- 6.1. The Radial Equation.- 6.2. The Energies.- 6.3. Spectra of Hydrogenlike Atoms.- 6.4. The Ground State Wave Function.- 6.5. Excited State Wave Functions.- Appendix. Numerical Solution.- Problems.- 7. Identical Particles.- 7.1. Wave Functions for Several Electrons.- 7.2. The Pauli Principle and Spin.- 7.3. Helium Atom Wave Functions.- Appendix. Electron Repulsion Integral.- Problems.- 8. Atomic Structure.- 8.1. Variational Calculation for Helium.- 8.2. Lithium and the Exclusion Principle.- 8.3. The Independent-Electron Model.- 8.4. Screening.- 8.5. Atomic Properties.- 8.6. Angular Momentum.- Appendix. Determinant Wave Functions.- Problems.- 9. The Hydrogen Molecule.- 9.1. The Diatomic-Molecule Problem.- 9.2. H2+ Wave Functions.- 9.3. The Hydrogen Molecule.- 9.4. The Valence Bond Wave Function.- 9.5. Linear Variation.- Appendix. Integral Evaluations.- Problems.- 10. Valence Bond Theory.- 10.1. Spin Exchange and Resonance.- 10.2. Bond Formation.- 10.3. Bond Strengths.- Appendix. The Secular Equation.- Problems.- 11. Molecular Orbital Theory.- 11.1. Return to H2+ and H2.- 11.2. Use of Atomic Orbitals.- 11.3. Diatomic Molecules.- 11.4. Polyatomic Molecules.- 11.5. Semiempirical Procedures.- Problems.- 12. Symmetry.- 12.1. Symmetry Operations.- 12.2. Representations.- 12.3. Generating Representations.- 12.4. Reducing a Representation.- 12.5. Symmetry-Adapted Functions.- 12.6. Applications to MO Theory.- Appendix. Two Theorems.- Problems.- 13. Time Dependence.- 13.1. Time-Dependent Schrödinger Equation.- 13.2. Transitions.- 13.3. Transitions Due to Light.- 13.4. Selection Rules.- 13.5. Molecular Spectra.- Appendix. Solutions to Two Problems.- Problems.