Quantum Chemistry
, by McQuarrie, Donald A.Note: Supplemental materials are not guaranteed with Rental or Used book purchases.
 ISBN: 9781891389504  1891389505
 Cover: Hardcover
 Copyright: 8/15/2007

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This is a thorough update of the classic text of the same title by Donald McQuarrie.
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.
Preface to the Second Edition  p. xi 
The Dawn of the Quantum Theory  p. 1 
Blackbody Radiation  p. 2 
Planck's Quantum Hypothesis  p. 4 
The Photoelectric Effect  p. 8 
Vibrations of Atoms in Crystals  p. 11 
The Hydrogen Atomic Spectrum  p. 12 
The Rydberg Formula  p. 15 
Angular Momentum  p. 16 
Quantized Angular Momentum  p. 18 
Reduced Mass  p. 22 
De Broglie Waves  p. 26 
The Relation between de Broglie Waves and Quantized Angular Momentum  p. 28 
De Broglie Waves Observed  p. 29 
TwoSlit Experiments  p. 30 
The Heisenberg Uncertainty Principle  p. 34 
Problems  p. 36 
References  p. 44 
Complex Numbers  p. 45 
Problems  p. 49 
The Classical Wave Equation  p. 53 
The OneDimensional Classical Wave Equation  p. 54 
Separation of Variables  p. 54 
Oscillatory Solutions to Differential Equations  p. 58 
Superposition of Normal Modes  p. 61 
A Vibrating Membrane  p. 64 
Interference of Waves  p. 68 
Problems  p. 72 
References  p. 84 
Probability and Statistics  p. 85 
Problems  p. 93 
The Schrodinger Equation and a Particle in a Box  p. 97 
The Schrodinger Equation  p. 97 
Linear Operators in Quantum Mechanics  p. 99 
Eigenvalue Problems In Quantum Mechanics  p. 101 
Wave Functions and Their Probabilistic Interpretation  p. 103 
Quantized Energies  p. 105 
Normalized Wave Functions  p. 107 
Average Quantities in Quantum Mechanics  p. 110 
The Uncertainty Principle and Operators  p. 112 
Particle in a ThreeDimensional Box  p. 114 
Problems  p. 120 
References  p. 128 
Vectors  p. 129 
Problems  p. 139 
The Postulates and General Principles of Quantum Mechanics  p. 143 
State Functions  p. 143 
QuantumMechanical Operators and Classical Variables  p. 147 
Observable Quantities and Eigenvalues  p. 149 
Commutators and the Uncertainty Principle  p. 153 
Hermitian Operators  p. 156 
Hermitian Operators and Orthogonality  p. 160 
Commuting Operators and Mutual Eigenfunctions  p. 164 
Probabilty of a Measurement and Fourier Coefficients  p. 165 
The TimeDependent Schrodinger Equation  p. 170 
Quantum Mechanics and the TwoSlit Experiment  p. 175 
Problems  p. 179 
References  p. 196 
Series and Limits  p. 197 
Problems  p. 202 
The Harmonic Oscillator and Vibrational Spectroscopy  p. 207 
Classical Harmonic Oscillator  p. 207 
Conservation of Energy of a Classical Harmonic Oscillator  p. 210 
HarmonicOscillator Model of a Diatomic Molecule  p. 213 
The HarmonicOscillator Approximation  p. 215 
The Energy Levels of a QuantumMechanical Harmonic Oscillator  p. 218 
Infrared Spectra of Diatomic Molecules  p. 219 
Overtones in Vibrational Spectra  p. 222 
HarmonicOscillator Wave Functions  p. 225 
Parity of Hermite Polynomials  p. 228 
Relations Among Hermite Polynomials  p. 230 
Normal Coordinates  p. 233 
HarmonicOscillator Selection Rule  p. 237 
Operator Method Solution to the Schrodinger Equation for a Harmonic Oscillator  p. 239 
Problems  p. 243 
References  p. 254 
Spherical Coordinates  p. 255 
Problems  p. 263 
The Rigid Rotator and Rotational Spectroscopy  p. 267 
The Energy Levels of a Rigid Rotator  p. 267 
The Rigid Rotator Model of a Diatomic Molecule  p. 272 
RotationVibrational Spectra  p. 275 
RotationVibration Interaction  p. 278 
A Nonrigid Rotator  p. 281 
Spherical Harmonics  p. 282 
RigidRotator Selection Rule  p. 288 
Angular Momentum and Measurements  p. 290 
Determination of the Eigenvalues of L[superscript 2] and L[subscript z] by Operator Methods  p. 296 
Problems  p. 300 
References  p. 308 
Determinants  p. 309 
Problems  p. 317 
The Hydrogen Atom  p. 321 
The Schrodinger Equation for a Hydrogen Atom  p. 321 
s Orbitals  p. 327 
p Orbitals  p. 334 
The Zeeman Effect  p. 339 
Electron Spin  p. 344 
SpinOrbit Interaction  p. 349 
Hydrogen Atomic Term Symbols  p. 353 
The Zeeman Effect Revisited  p. 357 
The Schrodinger Equation for a Helium Atom  p. 359 
Problems  p. 360 
References  p. 366 
Matrices  p. 367 
Problems  p. 376 
Approximation Methods  p. 381 
The Variational Method  p. 381 
Trial Functions That Depend Linearly on Variational Parameters  p. 387 
Trial Functions That Depend Nonlinearly on Variational Parameters  p. 395 
Introduction to Perturbation Theory  p. 396 
FirstOrder Pertubation Theory  p. 399 
Selection Rules and TimeDependent Perturbation Theory  p. 404 
Problems  p. 410 
References  p. 426 
Matrix Eigenvalue Problems  p. 427 
Problems  p. 432 
ManyElectron Atoms  p. 435 
Atomic Units  p. 435 
Classic Calculations on a Helium Atom  p. 439 
HartreeFock Equations for a Helium Atom  p. 444 
Antisymmetry of Electronic Wave Functions  p. 447 
Slater Determinants  p. 450 
The HartreeFockRoothaan Method  p. 453 
HartreeFockRoothaan Results for Atoms  p. 458 
Correlation Energy  p. 463 
Atomic Term Symbols  p. 466 
Addition of Angular Momenta  p. 470 
Hund's Rules  p. 474 
Atomic Term Symbols and Atomic Spectra  p. 475 
RussellSaunders Coupling  p. 479 
An SCF Calculation of a Helium Atom  p. 482 
Problems  p. 489 
References  p. 497 
The Chemical Bond: One and TwoElectron Molecules  p. 499 
The BornOppenheimer Approximation  p. 500 
The Hydrogen Molecular Ion, [Characters not reproducible]  p. 501 
Molecular Orbitals Constructed from a Linear Combination of Atomic Orbitals  p. 506 
Bonding and Antibonding Orbitals  p. 513 
Molecular Orbital Theory and the Virial Theorem  p. 515 
Polarization Terms in Basis Sets  p. 521 
The Schrodinger Equation for H[subscript 2]  p. 523 
Molecular Orbital Theory Results for H[subscript 2]  p. 526 
Configuration Interaction  p. 531 
An SCF Calculation on H[subscript 2]  p. 537 
Molecular Orbital Theory of H[subscript 2]  p. 543 
Problems  p. 547 
References  p. 557 
Qualitative Theory of Chemical Bonding  p. 559 
Molecular Orbitals  p. 560 
Molecular Electron Configurations  p. 564 
Molecular Orbital Theory and Heteronuclear Diatomic Molcules  p. 570 
Molecular Term Symbols  p. 573 
Molecular Term Symbols and Symmetry Properties  p. 577 
The [pi]Electron Approximation  p. 581 
Huckel Molecular Orbital Theory and Bond Orders  p. 588 
Huckel Molecular Orbital Theory in Matrix Notation  p. 595 
Problems  p. 597 
References  p. 605 
The HartreeFockRoothaan Method  p. 607 
The HartreeFockRoothaan Equations  p. 608 
Minimal Gaussian Basis Sets  p. 614 
Extended Gaussian Basis Sets  p. 621 
Basis Sets with Orbital Polarization Terms  p. 626 
Using Gaussian 03 and WebMO  p. 631 
HartreeFockRoothaan Results  p. 636 
PostHartreeFock Methods  p. 643 
Problems  p. 653 
References  p. 660 
References for PostHartreeFock Methods  p. 660 
Answers to the Numerical Problems  p. 663 
Index  p. 683 
Illustration Credits  p. 690 
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