.

0 (hodnocen0 x )

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BK

New York : McGraw-Hill, 1990

599 s.

ISBN 0-07-050093-2

000027502

Preface xv // Chapter 1 Origins of the Quantum Theory 1 // 1. The Spectral Shape of Blackbody Radiation 2 // 2. The Photoelectric Effect 5 // 3. Line Spectra of Atoms 8 // 4. The Bohr-Rutherford Model of the One-Electron Atom 11 // 5. Wave-Particle Duality 15 // 6. The Uncertainty Principle 18 // Chapter 2 The Schrödinger Wave Equation 21 // 1. Wave Mechanics 22 // 2. Probabilistic Interpretation of the Function ’P 24 // 3. The Time-Independent Wave Equation 26 // 4. Vector Interpretation of Wavefunctions 30 // 5. Orthonormality of Wavefunctions 32 // 6. Hermitian Operators 36 // 7. Normal Operators 42 // 8. Expectation Values in Quantum Mechanics // 9. Construction of Quantum Mechanical Operators // 10. The Generalized Uncertainty Principle 48 // 11. Constants of the Motion 49 // 12. The Quantum Mechanical Virial Theorem 50 // Chapter 3 The Quantum Mechanics of Some Simple Systems 53 // 1. Interaction of Matter and Radiation 53 // 2. The Free Particle 60 // 3. The Particle in a Box 62 // 4. Spectroscopy of the Particle in a Box 70 // 5. The Tunneling Effect 73 // 6 The Harmonic Oscillator 78 // 7. Spectroscopy of the Harmonic Oscillator 78 // Chapter 4 Quantum Theory of Angular Momentum: // The Rigid Rotator 90 // 1. Review of Classical Angular Momentum 90 // 2. Commutation Properties of the Angular Momentum Operators 92 // 3. Angular Momentum in Spherical Polar Coordinates 94 // 4. Ladder Operators for Angular Momentum 96 // 5. The Eigenvalues of Lz and L2 98 // 6. The Simultaneous Eigenfunctions of Lz and L2 101 // 7. The Spherical Harmonics in Real Form 105 // 8. Recurrence Relations for Legendre Polynomials and Associated // Legendre Functions 108 // 9. The Rigid Rotator 109 // Chapter 5 The Hydrogen Atom in // 1. Schrödinger Treatment of the One-Electron Atom 117 // 2. Wavefunctions of the One-Electron Atom 125 //

3. Selection Rules for One-Electron Atoms 137 // 4. Spin Angular Momentum in One-Electron Atoms: A Relativistic Effect 138 // 5. The Zeeman Effect 144 // Chapter 6 Approximate Solutions to the Schrödinger Equation 147 // 1. The Variation Method 148 // 2. Atomic Units in Electronic Structure Calculations 155 // 3. The Schrödinger Equation for Many-Electron Atoms: The Mass-Polarization Effect 157 // 4. Examples of Variational Calculations 160 // 5. Basis Functions for Electronic Calculations 170 // 6. Scaling and the Virial Theorem 171 // 7. Perturbation Theory for Nondegenerate States 174 // 8. Perturbation Theory for Degenerate States 179 // 9. Examples of Perturbation Calculations 183 // Chapter 7 Electron Spin and Many-Electron Systems 191 // 1. The Antisymmetry Principle 191 // 2. Spin Angular Momenta and Their Operators 193 // 3. The Orbital Approximation 197 // 4. Two-Electron Wavefunctions 203 // 5. The Helium Atom Revisited 210 // Chapter 8 The Quantum States of Atoms 215 // 1. Orbital Angular Momenta in Many-Electron Atoms 215 // 2. Spin-Orbit Coupling in Many-Electron Atoms 220 // 3. Atomic Term Symbols 225 // 4. Energy-Level Diagrams for Atoms 234 // 5. Selection Rules in Many-Electron Atoms 235 // 6. The Zeeman Effect in Many-Electron Atoms 237 // Chapter 9 The Algebra of Many-Electron Calculations 245 // 1. Construction of Determinantal Eigenfunctions of S2 245 // 2. Manipulation of Determinants in Many-Electron Calculations 250 // 3. The Ground-State Energy of the Lithium Atom 255 // 4. The Method of Configuration Interaction 259 // 5. The Wavefunctions of the ls22s22p2 Configuration of the Carbon Atom 264 // Chapter 10 The Hartree-Fock Self-Consistent Field // Method 269 // 1. The Generation of Optimized Orbitals 270 // 2. Koopmans’ Theorem: The Physical Significance of Orbital Energies 278 // 3. Theoretical Basis of the Aufbau Principle 281 //

4. The Electron Correlation Energy 284 // 5. Introduction to Density Matrices 288 // 6. Density Matrix Analysis of the Hartree-Fock Approximation 295 // 7. Natural Orbitals 300 // 8. Roothaan’s Equations: The Matrix Solution of the Hartree-Fock // Equations 303 // 9. Open-Shell Hartree-Fock Calculations 306 // Chapter 11 Introduction to Molecular Structure 308 // 1. The Born-Oppenheimer Approximation 309 // 2. Solution of the Nuclear Equation 314 // 3. Selection Rules for Molecular Electronic Transitions 322 // 4. Molecular Hartree-Fock Calculations 326 // Chapter 12 The Electronic Structure of Linear Molecules 331 // 1. Electronic Transitions in Molecules 332 // 2. Summary of the MO-LCAO Approximation 336 // 3. The Hydrogen Molecule Ion, H2 340 // 4. Scaling and the Virial Theorem for Diatomic Molecules 350 // 5. The Hydrogen Molecule (Dihydrogen) 356 // 6. The Aufbau Principle for Homonuclear Diatomic Molecules 364 // 7. Heteronuclear Diatomic Molecules 375 // 8. Linear Polyatomic Molecules 381 // 9. Molecular Configuration-Interaction Calculations 388 // 10. The Valence Bond Method 394 // 11. Natural Orbital Analysis of Molecular Wavefunctions 397 // 12. Molecular Perturbation Calculations 400 // Chapter 13 The Electronic Structure of Nonlinear // Molecules 403 // 1. The AHn molecules: Methane, Ammonia, and Water 404 // 2. Localized Molecular Orbitals 416 // 3. Hybrid Orbitals 423 // 4. The Ethylene and Benzene Molecules 427 // 5. Pseudo-potential Methods in MO Calculations on Large Molecules 437 // 6. Calculations on Transient and Experimentally Unobserved Species 444 // Chapter 14 Semiempirical Molecular Orbital Methods I: Pi Electron Systems 454 // 1. Partial Electron-Shell Wavefunctions 454 // 2. The Hiickel Approximation for Conjugated Hydrocarbons 455 // 3. HMO Calculations on Ethene and 1,3-Butadiene 462 // 4. HMO Treatment of Benzene 467 //

5. HMO Treatment of Heteronuclear Conjugated Systems 471 // 6. The Pariser-Parr-Pople Method 475 // 7. PPP Treatments of Ethene and Butadiene 480 // 8. Orthogonalized Basis Functions 485 // Chapter 15 Semiempirical Molecular Orbital Methods II: // All Valence-Electron Systems 491 // 1. The Extended Hiickel Method 491 // 2. The CNDO Method 495 // 3. Between CNDO and Ab Initio 499 // 4. Qualitative Applications of MO Theory 502 // Appendix 1 Values of Physical Constants 511 // Appendix 2 Electrostatic and Electromagnetic Units 512 // Appendix 3 Evaluation of Some Simple Helium Atom // Integrals 514 // Appendix 4 Vector and Operator Algebra 519 // 1. Vector Algebra 519 // 2. Operator Algebra 522 // Appendix 5 Elements of Matrix Algebra 526 // 1. Elementary Properties of Matrices 526 // 2. Matrices as Transformation Operators 529 // 3. Determinants 530 // 4. Some Special Matrices and Their Properties 534 // 5. Linear Vector Spaces 537 // 6. Matrix Representation of Operators 540 // 7. Similarity Transformations 544 // 8. Projection Operators 547 // Appendix 6 Molecular Symmetry 553 // 1. The Symmetry Elements of Molecules 554 // 2. The Concept of Groups 555 // 3. Irreducible and Reducible Representations of Point Groups 55g // 4. General Properties of Irreducible Representations 567 // 5. The Direct-Product Representation 569 // 6. Symmetry Projection-Operators 573 // 7. Symmetry and Molecular Spectra 576 // Appendix 7 Character Tables for Some Common Molecular Point Groups 581 // INDEXES Name Index 585 // Subject Index 591