# 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

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 |

Two-Slit 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 One-Dimensional 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 Three-Dimensional 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 |

Quantum-Mechanical 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 Time-Dependent Schrodinger Equation | p. 170 |

Quantum Mechanics and the Two-Slit 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 |

Harmonic-Oscillator Model of a Diatomic Molecule | p. 213 |

The Harmonic-Oscillator Approximation | p. 215 |

The Energy Levels of a Quantum-Mechanical Harmonic Oscillator | p. 218 |

Infrared Spectra of Diatomic Molecules | p. 219 |

Overtones in Vibrational Spectra | p. 222 |

Harmonic-Oscillator Wave Functions | p. 225 |

Parity of Hermite Polynomials | p. 228 |

Relations Among Hermite Polynomials | p. 230 |

Normal Coordinates | p. 233 |

Harmonic-Oscillator 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 |

Rotation-Vibrational Spectra | p. 275 |

Rotation-Vibration Interaction | p. 278 |

A Nonrigid Rotator | p. 281 |

Spherical Harmonics | p. 282 |

Rigid-Rotator 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 |

Spin-Orbit 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 |

First-Order Pertubation Theory | p. 399 |

Selection Rules and Time-Dependent Perturbation Theory | p. 404 |

Problems | p. 410 |

References | p. 426 |

Matrix Eigenvalue Problems | p. 427 |

Problems | p. 432 |

Many-Electron Atoms | p. 435 |

Atomic Units | p. 435 |

Classic Calculations on a Helium Atom | p. 439 |

Hartree-Fock Equations for a Helium Atom | p. 444 |

Antisymmetry of Electronic Wave Functions | p. 447 |

Slater Determinants | p. 450 |

The Hartree-Fock-Roothaan Method | p. 453 |

Hartree-Fock-Roothaan 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 |

Russell-Saunders Coupling | p. 479 |

An SCF Calculation of a Helium Atom | p. 482 |

Problems | p. 489 |

References | p. 497 |

The Chemical Bond: One- and Two-Electron Molecules | p. 499 |

The Born-Oppenheimer 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 Hartree-Fock-Roothaan Method | p. 607 |

The Hartree-Fock-Roothaan 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 |

Hartree-Fock-Roothaan Results | p. 636 |

Post-Hartree-Fock Methods | p. 643 |

Problems | p. 653 |

References | p. 660 |

References for Post-Hartree-Fock Methods | p. 660 |

Answers to the Numerical Problems | p. 663 |

Index | p. 683 |

Illustration Credits | p. 690 |

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