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# Advances in Quantum Chemistry

- 1st Edition, Volume 61 - June 21, 2011
- Editors: John R. Sabin, Erkki J. Brändas
- 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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Request a sales quote*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.

- 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

- 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

- No. of pages: 402
- Language: English
- Edition: 1
- Volume: 61
- Published: June 21, 2011
- Imprint: Academic Press
- Hardback ISBN: 9780123860132
- Paperback ISBN: 9780323164481
- eBook ISBN: 9780123860149

JS

### John R. Sabin

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.

EB

### Erkki J. Brändas

*Advances in Quantum Chemistry*on ScienceDirect