Quantum Chemistry

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  • Edition: 2nd
  • Format: Hardcover
  • Copyright: 2007-08-15
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This is a thorough update of the classic text of the same title by Donald McQuarrie.

Author Biography

Arthur Kornberg shared (with Severo Ochoa) the Nobel Prize in Medicine in 1959 for his laboratory synthesis of DNA. He is the author of several major books, including DNA Replication, second edition (W.H. Freeman and Company, 1991) and a scientific autobiography, For the Love of Enzymes: the Odyssey of a Biochemist (Harvard University Press, 1989). He is Professor Emeritus of Biochemistry at the Stanford University School of Medicine.

Table of Contents

Preface to the Second Editionp. xi
The Dawn of the Quantum Theoryp. 1
Blackbody Radiationp. 2
Planck's Quantum Hypothesisp. 4
The Photoelectric Effectp. 8
Vibrations of Atoms in Crystalsp. 11
The Hydrogen Atomic Spectrump. 12
The Rydberg Formulap. 15
Angular Momentump. 16
Quantized Angular Momentump. 18
Reduced Massp. 22
De Broglie Wavesp. 26
The Relation between de Broglie Waves and Quantized Angular Momentump. 28
De Broglie Waves Observedp. 29
Two-Slit Experimentsp. 30
The Heisenberg Uncertainty Principlep. 34
Problemsp. 36
Referencesp. 44
Complex Numbersp. 45
Problemsp. 49
The Classical Wave Equationp. 53
The One-Dimensional Classical Wave Equationp. 54
Separation of Variablesp. 54
Oscillatory Solutions to Differential Equationsp. 58
Superposition of Normal Modesp. 61
A Vibrating Membranep. 64
Interference of Wavesp. 68
Problemsp. 72
Referencesp. 84
Probability and Statisticsp. 85
Problemsp. 93
The Schrodinger Equation and a Particle in a Boxp. 97
The Schrodinger Equationp. 97
Linear Operators in Quantum Mechanicsp. 99
Eigenvalue Problems In Quantum Mechanicsp. 101
Wave Functions and Their Probabilistic Interpretationp. 103
Quantized Energiesp. 105
Normalized Wave Functionsp. 107
Average Quantities in Quantum Mechanicsp. 110
The Uncertainty Principle and Operatorsp. 112
Particle in a Three-Dimensional Boxp. 114
Problemsp. 120
Referencesp. 128
Vectorsp. 129
Problemsp. 139
The Postulates and General Principles of Quantum Mechanicsp. 143
State Functionsp. 143
Quantum-Mechanical Operators and Classical Variablesp. 147
Observable Quantities and Eigenvaluesp. 149
Commutators and the Uncertainty Principlep. 153
Hermitian Operatorsp. 156
Hermitian Operators and Orthogonalityp. 160
Commuting Operators and Mutual Eigenfunctionsp. 164
Probabilty of a Measurement and Fourier Coefficientsp. 165
The Time-Dependent Schrodinger Equationp. 170
Quantum Mechanics and the Two-Slit Experimentp. 175
Problemsp. 179
Referencesp. 196
Series and Limitsp. 197
Problemsp. 202
The Harmonic Oscillator and Vibrational Spectroscopyp. 207
Classical Harmonic Oscillatorp. 207
Conservation of Energy of a Classical Harmonic Oscillatorp. 210
Harmonic-Oscillator Model of a Diatomic Moleculep. 213
The Harmonic-Oscillator Approximationp. 215
The Energy Levels of a Quantum-Mechanical Harmonic Oscillatorp. 218
Infrared Spectra of Diatomic Moleculesp. 219
Overtones in Vibrational Spectrap. 222
Harmonic-Oscillator Wave Functionsp. 225
Parity of Hermite Polynomialsp. 228
Relations Among Hermite Polynomialsp. 230
Normal Coordinatesp. 233
Harmonic-Oscillator Selection Rulep. 237
Operator Method Solution to the Schrodinger Equation for a Harmonic Oscillatorp. 239
Problemsp. 243
Referencesp. 254
Spherical Coordinatesp. 255
Problemsp. 263
The Rigid Rotator and Rotational Spectroscopyp. 267
The Energy Levels of a Rigid Rotatorp. 267
The Rigid Rotator Model of a Diatomic Moleculep. 272
Rotation-Vibrational Spectrap. 275
Rotation-Vibration Interactionp. 278
A Nonrigid Rotatorp. 281
Spherical Harmonicsp. 282
Rigid-Rotator Selection Rulep. 288
Angular Momentum and Measurementsp. 290
Determination of the Eigenvalues of L[superscript 2] and L[subscript z] by Operator Methodsp. 296
Problemsp. 300
Referencesp. 308
Determinantsp. 309
Problemsp. 317
The Hydrogen Atomp. 321
The Schrodinger Equation for a Hydrogen Atomp. 321
s Orbitalsp. 327
p Orbitalsp. 334
The Zeeman Effectp. 339
Electron Spinp. 344
Spin-Orbit Interactionp. 349
Hydrogen Atomic Term Symbolsp. 353
The Zeeman Effect Revisitedp. 357
The Schrodinger Equation for a Helium Atomp. 359
Problemsp. 360
Referencesp. 366
Matricesp. 367
Problemsp. 376
Approximation Methodsp. 381
The Variational Methodp. 381
Trial Functions That Depend Linearly on Variational Parametersp. 387
Trial Functions That Depend Nonlinearly on Variational Parametersp. 395
Introduction to Perturbation Theoryp. 396
First-Order Pertubation Theoryp. 399
Selection Rules and Time-Dependent Perturbation Theoryp. 404
Problemsp. 410
Referencesp. 426
Matrix Eigenvalue Problemsp. 427
Problemsp. 432
Many-Electron Atomsp. 435
Atomic Unitsp. 435
Classic Calculations on a Helium Atomp. 439
Hartree-Fock Equations for a Helium Atomp. 444
Antisymmetry of Electronic Wave Functionsp. 447
Slater Determinantsp. 450
The Hartree-Fock-Roothaan Methodp. 453
Hartree-Fock-Roothaan Results for Atomsp. 458
Correlation Energyp. 463
Atomic Term Symbolsp. 466
Addition of Angular Momentap. 470
Hund's Rulesp. 474
Atomic Term Symbols and Atomic Spectrap. 475
Russell-Saunders Couplingp. 479
An SCF Calculation of a Helium Atomp. 482
Problemsp. 489
Referencesp. 497
The Chemical Bond: One- and Two-Electron Moleculesp. 499
The Born-Oppenheimer Approximationp. 500
The Hydrogen Molecular Ion, [Characters not reproducible]p. 501
Molecular Orbitals Constructed from a Linear Combination of Atomic Orbitalsp. 506
Bonding and Antibonding Orbitalsp. 513
Molecular Orbital Theory and the Virial Theoremp. 515
Polarization Terms in Basis Setsp. 521
The Schrodinger Equation for H[subscript 2]p. 523
Molecular Orbital Theory Results for H[subscript 2]p. 526
Configuration Interactionp. 531
An SCF Calculation on H[subscript 2]p. 537
Molecular Orbital Theory of H[subscript 2]p. 543
Problemsp. 547
Referencesp. 557
Qualitative Theory of Chemical Bondingp. 559
Molecular Orbitalsp. 560
Molecular Electron Configurationsp. 564
Molecular Orbital Theory and Heteronuclear Diatomic Molculesp. 570
Molecular Term Symbolsp. 573
Molecular Term Symbols and Symmetry Propertiesp. 577
The [pi]-Electron Approximationp. 581
Huckel Molecular Orbital Theory and Bond Ordersp. 588
Huckel Molecular Orbital Theory in Matrix Notationp. 595
Problemsp. 597
Referencesp. 605
The Hartree-Fock-Roothaan Methodp. 607
The Hartree-Fock-Roothaan Equationsp. 608
Minimal Gaussian Basis Setsp. 614
Extended Gaussian Basis Setsp. 621
Basis Sets with Orbital Polarization Termsp. 626
Using Gaussian 03 and WebMOp. 631
Hartree-Fock-Roothaan Resultsp. 636
Post-Hartree-Fock Methodsp. 643
Problemsp. 653
Referencesp. 660
References for Post-Hartree-Fock Methodsp. 660
Answers to the Numerical Problemsp. 663
Indexp. 683
Illustration Creditsp. 690
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