Ideas of Quantum Chemistry, 2nd Edition

  • Published By:
  • ISBN-10: 0444594574
  • ISBN-13: 9780444594570
  • DDC: 541.28
  • Grade Level Range: College Freshman - College Senior
  • 1078 Pages | eBook
  • Original Copyright 2013 | Published/Released June 2014
  • This publication's content originally published in print form: 2013

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Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestible sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. An appendix on the Internet supplements this book.

Table of Contents

Front Cover.
Other Frontmatter.
Half Title Page.
Title Page.
Copyright Page.
Dedication Page.
Sources of Photographs and Figures.
1: The Magic of Quantum Mechanics.
2: The Schrödinger Equation.
3: Beyond the Schrödinger Equation.
4: Exact Solutions–Our Beacons.
5: Two Fundamental Approximate Methods.
6: Separation of Electronic and Nuclear Motions.
7: Motion of Nuclei.
8: Orbital Model of Electronic Motion in Atoms and Molecules.
9: Orbital Model of Electronic Motion in Periodic Systems.
10: Correlation of the Electronic Motions.
11: Chasing Correlation Dragon: Density Functional Theory (DFT).
12: The Molecule Subject to the Electric or Magnetic Field.
13: Intermolecular Interactions.
14: Chemical Reactions.
15: Information Processing–The Mission of Chemistry.
Appendix A: Reminding Matrices and Determinants.
Appendix B: A Few Words on Spaces, Vectors, and Functions.
Appendix C: Group Theory in Spectroscopy.
Appendix D: A Two-State Model.
Appendix E: Dirac Delta Function.
Appendix F: Translation Versus Momentum and Rotation versus Angular Momentum.
Appendix G: Vector and Scalar Potentials.
Appendix H: Optimal Wave Function for the Hydrogen-Like Atom.
Appendix I: Space- and Body-Fixed Coordinate Systems.
Appendix J: Orthogonalization.
Appendix K: Diagonalization of a Matrix.
Appendix L: Secular Equation (H − εS) c = 0.
Appendix M: Slater-Condon Rules.
Appendix N: Lagrange Multipliers Method.
Appendix O: Penalty Function Method.
Appendix P: Molecular Integrals with Gaussian Type Orbitals 1s.
Appendix Q: Singlet and Triplet States for Two Electrons.
Appendix R: The Hydrogen Molecular Ion in the Simplest Atomic Basis Set.
Appendix S: Population Analysis.
Appendix T: Dipole Moment of a Lone Pair.
Appendix U: Second Quantization.
Appendix V: Hydrogen Atom in Electric Field–The Variational Approach.
Appendix W: NMR Shielding and Coupling Constants–Derivation.
Appendix X: Multipole Expansion.
Appendix Y: Pauli Deformation.
Appendix Z: Acceptor-Donor Structure Contributions in the MO Configuration.
Name Index.
Subject Index.