Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area.

Key Features

  • Publishes articles, invited reviews and proceedings of major international conferences and workshops
  • Written by leading international researchers in quantum and theoretical chemistry
  • Highlights important interdisciplinary developments


Quantum chemists, physical chemists, physicists

Table of Contents

  • Bond Differentiation and Orbital Decoupling in the Orbital-Communication Theory of the Chemical Bond
    • 1. Introduction
    • 2. Molecular Information Channels in Orbital Resolution
    • 3. Decoupled (Localized) Bonds in Hydrides Revisited
    • 4. Flexible-Input Generalization
    • 5. Populational Decoupling of Atomic Orbitals
    • 6. Bond Differentiation in OCT
    • 7. Localized σ Bonds in Coordination Compounds
    • 8. Restricted Hartree–Fock Calculations
    • 9. Conclusion
  • Quantum States for Quantum Measurements
    • 1. Introduction
    • 2. Quantum States for Quantum Probing
    • 3. Aspects of Standard Quantum Measurement Model
    • 4. View from a Fence
    • 5. Quantum States for Quantum Measurement
    • 6. Back to Quantum States for Quantum Probing
    • 7. Discussion
    • Acknowledgments
  • Molecular Properties through Polarizable Embedding
    • 1. Introduction
    • 2. Theoretical Basis for Polarizable Embedding
    • 3. Results and Discussion
    • Conclusion
    • Acknowledgments
  • Parametric Analysis of Time Signals and Spectra from Perspectives of Quantum Physics and Chemistry
    • 1. Introduction
    • 2. Time-Dependent Quantum-Mechanical Spectral Analysis
    • 3. Time-Independent Quantum-Mechanical Spectral Analysis
    • 4. Equivalence of Autocorrelation Functions and Time Signals
    • 5. The Lanczos Algorithm for State Vectors
    • 6. The Lanczos Orthogonal Polynomials
    • 7. Recursions for Derivatives of the Lanczos Polynomials
    • 8. Secular Equation and the Characteristic Polynomial
    • 9. Power Series Representations for Two Lanczos Polynomials
    • 10. Rooting High-Degree Polynomials
    • 11. The Lanczos Vector Space
    • 12. Completeness of the Lanczos Polynomials


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© 2011
Academic Press
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"Quantum chemistry has emerged as a subject in its own right. The appearance of a review publication which surveys recent achievements in the field is therefore very appropriate and, when it has the quality of this volume, is most welcome." --Proceedings of the Physical Society