Jack Sabin, Scientist and Friend

1st Edition, Volume 85 - September 22, 2022
Editors: Jens Oddershede, Erkki J. Brändas
Language: English
Hardback ISBN:
9 7 8 - 0 - 3 2 3 - 9 9 1 8 8 - 9
eBook ISBN:
9 7 8 - 0 - 3 2 3 - 9 9 1 8 9 - 6

Jack Sabin, Scientist and Friend, Volume 85 in the Advances in Quantum Chemistry series, highlights new advances in the field, with chapters in this new release including: Elast… Read more

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Jack Sabin, Scientist and Friend, Volume 85 in the Advances in Quantum Chemistry series, highlights new advances in the field, with chapters in this new release including: Elastic scattering of electrons and positrons from alkali atoms, Dissipative dynamics in many-atom systems, Shape sensitive Raman scattering from Nano-particles, Experience in E-learning and Artificial Intelligence, Structure and Correlation of Charges in a Harmonic Trap, Simulation of Molecular Spectroscopy in Binary Solvents, Approach for Orbital and Total Mean Excitation Energies of Atoms, and A New Generation of Quasiparticle Self-Energies.

Additional sections cover: The stopping power of relativistic targets, Density functional methods for extended helical systems, Inspecting nlm-distributions due to charge exchange collisions of bare ions with hydrogen, Long-lived molecular dications: a selected probe for double ionization, and much more.

Cover
Table of Contents
Title page
Copyright
Contributors
Preface
Erkki J. Brändas
Jens Oddershede
Chapter One: Energy deposition in a many-atom system with dissipative dynamics
Abstract
1: Introduction
2: Energy deposition by atomic ions from time-correlation functions of collisional operators
3: Energy deposition in a dissipative medium using a reduced density operator
4: Conclusion
Acknowledgments
References
Chapter Two: Shape-sensitive inelastic scattering from metallic nanoparticles
Abstract
1: Raman scattering from single metal particles
2: Raman cross-section
3: Particle polarizability
4: Shape factor for Raman scattering
5: Estimates and discussion
Appendix
References
Chapter Three: Artificial intelligence and E-learning
Abstract
1: Introduction
2: Early history of computing
3: Our experience with ai and e-learning
4: Classical mechanics as E-learning
5: Results
6: Perspectives
References
Chapter Four: Structure and correlations for harmonically confined charges
Abstract
1: Introduction
2: Density functional theory
3: Classical mechanics
4: Quantum mechanics
5: Discussion
References
Chapter Five: New insights on nonlinear solvatochromism in binary mixture of solvents
Abstract
1: Introduction
2: Methods and details
3: Results
4: Conclusions
Acknowledgments
References
Chapter Six: Mean total and orbital excitation energies of atomic ions in two approaches of the Thomas–Fermi theory
Abstract
1: Introduction
2: Theory
3: Results
4: Conclusions
References
Chapter Seven: Recent progress in electron-propagator, extended-Koopmans-theorem and self-consistent-field approaches to the interpretation and prediction of electron binding energies
Abstract
1: New diagonal self-energy approximations in electron-propagator theory
2: Approaching exact results with the extended Koopmans theorem
3: Interpretation of Δ-self-consistent-field calculations
4: Conclusions
Acknowledgments
References
Chapter Eight: The electronic stopping power of heavy targets
Abstract
1: Introduction
2: Theoretical description
3: Results and discussion
4: Conclusions
References
Chapter Nine: Density-functional methods for extended helical systems
Abstract
1: Introduction
2: Helical band structure methods
3: Geometry optimization
4: Multipole moment expansions
5: Long-range axial multipole moment expansions
6: Polylogarithm evaluation methods
7: Ortho-connected polythiophenes
References
Chapter Ten: Atomic ionization, capture, and stopping cross sections by ion impact examined with the Benford law
Abstract
1: Introduction
2: The Benford law
3: The atomic data sets
4: Parameters of the Benford law
5: Results and discussion
6: Conclusion
References
Chapter Eleven: Long-lived molecular dications: A selected probe for double ionization
Abstract
1: Introduction
2: The DETOF technique
3: Discussion of molecular dications data
4: Final remarks
Acknowledgments
References
Chapter Twelve: Implicit and explicit solvent models have opposite effects on radiation damage rate constant for thymine
Abstract
1: Introduction
2: Theory
3: Computational methods
4: Results and discussion
5: Conclusion
Acknowledgements
References
Chapter Thirteen: Model dielectric functions for ion stopping: The relation between their shell corrections, plasmon dispersion and Compton profiles
Abstract
1: Introduction
2: Model dielectric functions (DF)
3: Compton profiles
4: Multiple oscillators
5: Shell corrections in stopping
6: Conclusion
Acknowledgments
Appendix A: Lindhard dielectric function
Appendix B: Stopping formulae and shell corrections for simple dispersion relations
Appendix C: Straggling formula for AH and Drude–Lindhard DF
References
Chapter Fourteen: Hierarchical relaxation in frustrated systems
Abstract
1: Introduction
2: The frustrated molecular glass
3: Hierarchical dynamics: Quantum rotor glass
4: Classical quadrupolar glasses
5: Frustrated Bose glass dynamics
6: Conclusion
References
Chapter Fifteen: Electronic stopping from orbital mean excitation energies including both projectile and target electronic structure
Abstract
1: Introduction
2: Stopping power
3: Analysis and discussion
4: Summary
References
Chapter Sixteen: The propensity of terpenes to invoke concerted reactions in their biosynthesis
Abstract
1: Introduction
2: Methods
3: Results and discussion
4: Conclusions
5: Postscript
References
Chapter Seventeen: An ionic Hamiltonian for transition metal atoms: Kondo resonances and tunneling currents
Abstract
1: Introduction
2: The ionic Hamiltonian and multiorbital degeneration
3: Green functions, EOM, tunneling currents
4: Discussion and conclusions
Acknowledgments
Appendix
References
Index

Jens Oddershede

Jens Oddershede is Professor of Chemistry Emeritus at University of Southern Denmark and Adjunct Professor of Chemistry at University of Florida. He graduated from Aarhus University in 1970 with a degree in chemistry and physics with a thesis in quantum chemistry directed by Professor Jan Linderberg. He was awarded the dr. scient. degree from Aarhus University in 1978 and Dr. Science h.c. from University of Florida in 2014. Oddershede was a postdoctoral fellow 1971-73 at University of Utah (Frank E. Harris) and came to University of Southern Denmark in 1977 where he has been since. He was Dean of Science 1992-2001 and University President 2001-2014 at the same university. His research interest focusses on theoretical molecular physics and quantum chemistry, in particular the development and applications of methods (polarization propagator methods) for direct calculation of electronic spectra and properties related to spectra. Also the calculation of stopping powers and shell corrections as well as mean excitation energies and other dipole oscillator strength sum rules are among the current research interests.

Affiliations and expertise

Professor of Chemistry Emeritus, University of Southern Denmark, Denmark

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

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