Description

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

Readership

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

Details

No. of pages:
402
Language:
English
Copyright:
© 2011
Published:
Imprint:
Academic Press
eBook ISBN:
9780123860149
Print ISBN:
9780123860132
Print ISBN:
9780323164481

About the serial-volume-editor

John Sabin

John R. Sabin was born in Springfield, Mass, and educated at Williams College (BA) and the University of New Hampshire (PhD). Following that, he was a postdoctoral at Uppsala University in Sweden, and at Northwestern University in Evanston, Ill. For the past four decades, he has worked in the Quantum Theory Project, Department of Physics, at the University of Florida as Professor of Physics. He also spent fifteen years as Associate Dean in the College of Liberal Arts & Sciences. For the past thirty years he has also been Adjungeret Professor at the University of Southern Denmark. Prof. Sabin is a fellow of the American Physical Society and has been a Fulbright Fellow. He is Editor of Advances in Quantum Chemistry, and is on the editorial boards of several journals. Prof. Sabin’s scientific interests have always been in the theory of molecular electronic structure. More recently, he has been working on the theory of interaction of fast particles, mostly protons and alpha particles, with proto-biological molecules, in terms of the transfer of energy from the projectile to the molecular target, and the outcome of that energy transfer. Such energy transfer is primarily electronic, and the initial electronic excitation results in target electronic and vibrational excitation, ionization, fragmentation, charge exchange, and other processes. The study of these processes, known as stopping power, has applications in fields from microelectronics to tumor therapy. The investigations are interesting and continue.

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA

Reviews

"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