Advances in Quantum Chemistry

1st Edition, Volume 61 - June 21, 2011
Editors: Erkki J. Brändas, John R. Sabin
Language: English
Hardback ISBN:
9 7 8 - 0 - 1 2 - 3 8 6 0 1 3 - 2
Paperback ISBN:
9 7 8 - 0 - 3 2 3 - 1 6 4 4 8 - 1
eBook ISBN:
9 7 8 - 0 - 1 2 - 3 8 6 0 1 4 - 9

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… Read more

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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.

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
13. Dual Lanczos Representation via State Vectors and Secular Polynomials
14. Closed Expression for the Krylov–Schrödinger Overlap Determinant
15. Explicit Solution of the Lanczos Algorithm
16. Explicit Lanczos Wave Packet Propagation
17. Mapping from Monomials un to the Lanzos Polynomials Qn(u)
18. Mapping from the Krylov–Schrödinger to the Lanczos States
19. The Padé–Lanczos Approximant
20. Inversion of the Krylov–Schrödinger General Matrix
21. The Lanczos Continued Fractions
22. Equations for Eigenvalues via Continued Fractions
23. Explicit Padé Approximant: A Closed, General Expression
24. Analytical Expressions for the General Continued Fraction Coefficients
25. Eigenvalues without Eigenproblems or Characteristic Equations
26. Analytical Expressions for the General Lanczos Coupling Constants
27. Contracted Continued Fractions
28. Recursive Solutions of Tridiagonal Inhomogeneous Systems of Linear Equations
29. Padé-Based Exactness and Mathematical Modelings
Illustrations
31. Conclusions
Acknowledgments

Quantum Correlation Effects in Electron Dynamics in Molecular Wires and Solar Cells

1. Introduction
2. Nonequilibrium Green's Function Formalism
3. Transport in Tunneling Junctions
4. Photocurrent in Quantum Dot–Sensitized Solar Cells
5. Conclusions
Acknowledgments

Electron Impact Inner-Shell Ionization of Atoms

1. Introduction
2. Outline of the Models
3. Experimental Data Sources
4. Discussion and Conclusions
Acknowledgments

Erkki J. Brändas

Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD’s from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology – from the microscopic realm to the cosmological rank.

Affiliations and expertise

Department of Quantum Chemistry, Angstrom Laboratory, Uppsala University, Uppsala, Sweden

John R. Sabin

John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.

Sabin’s research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields.

Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

Affiliations and expertise

Professor of Physics and Chemistry Emeritus, University of Florida, and Adjungeret Professor, University of Southern Denmark

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