Advances in Quantum Chemistry

Advances in Quantum Chemistry

1st Edition - November 25, 2021

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  • Editor: Erkki Brandas
  • Hardcover ISBN: 9780128238776
  • eBook ISBN: 9780128238783

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Description

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field, one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. The book features detailed reviews written by leading international researchers. In this volume, the readers are presented with an exciting combination of themes.

Key Features

  • 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
  • Features detailed reviews written by leading international researchers

Readership

Research students, young professional scientists and established theoretical chemists and physicists.

Table of Contents

  • Cover image
  • Title page
  • Table of Contents
  • Copyright
  • Contributors
  • Preface
  • Chapter One: Elastic scattering of e± by Cd, Hg, and Pb atoms at 1 eV ≤ Ei ≤ 1 GeV
  • Abstract
  • 1: Introduction
  • 2: Outline of the theoretical model
  • 3: Numerical analysis
  • 4: Results and discussions
  • 5: Conclusions
  • Chapter Two: Charge exchange in slow collisions of Si3 + with hydrogen atom: Molecular-orbital close-coupling approaches in the adiabatic representation
  • Abstract
  • 1: Introduction
  • 2: Theoretical methods
  • 3: Results and discussion
  • 4: Conclusions
  • Acknowledgments
  • Chapter Three: Derivative NMR spectroscopy for J-coupled resonances in analytical chemistry and medical diagnostics
  • Abstract
  • 1: Introduction
  • 2: Theory
  • 3: Results and discussion
  • 4: Conclusion
  • Chapter Four: One electron-capture in collisions of fast nuclei with biomolecules of relevance to ion therapy
  • Abstract
  • 1: Introduction
  • 2: Theory
  • 3: Results
  • 4: Conclusion
  • Chapter Five: On asymptotic structure of three-body scattering states for the scattering problem of charged quantum particles
  • Abstract
  • 1: Introduction
  • 2: The main ideas of the diffraction approach to the three charged particle scattering problem
  • 3: The scattering problem of three like-charged particles: The continuous spectrum eigenfunction asymptotics
  • 4: The scattering problem of three charged particles 3 → 2(3): Presence of pair Coulomb potentials of attraction
  • 5: The scattering of the Coulomb bound pair on the third particle
  • 6: The method application for the computational scheme construction
  • Appendix A: The kernel φn(x,kˆ) definition of the generating integral
  • Appendix B: Calculation of the angular part of the normalization integral
  • Appendix C: The dependence of the normalizing integral on the large parameter n
  • Appendix D: The asymptotics of the free term of the equation for the kernel Rn
  • Chapter Six: Isolobal and isospin analogy between organic and inorganic open-shell molecules—Application to oxygenation reactions by active oxygen and oxy-radicals and water oxidation in the native and artificial photosynthesis
  • Abstract
  • 1: Introduction
  • 2: Basic concepts for molecular orbital descriptions of chemical bonds
  • 3: Application of the BS methods to oxygenation reactions by metal-oxo species
  • 4: Possible mechanisms for the OO bond formation in water oxidation
  • 5: Electronic and spin structures of multi-nuclear transition metal complexes
  • 6: Electronic and spin structures of the CaMn4O5 cluster in OEC of PSII
  • 7: Possible mechanisms for water oxidation in photosynthesis
  • 8: Native and artificial solar energy conversion systems
  • 9: Concluding remarks
  • Acknowledgments
  • Appendix A
  • Appendix B
  • Appendix C
  • Index

Product details

  • No. of pages: 586
  • Language: English
  • Copyright: © Academic Press 2021
  • Published: November 25, 2021
  • Imprint: Academic Press
  • Hardcover ISBN: 9780128238776
  • eBook ISBN: 9780128238783

About the Editor

Erkki Brandas

Erkki Brandas
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

Uppsala University, Sweden

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