Advances in Quantum Chemistry

1st Edition, Volume 64 - August 6, 2012
Imprint: Academic Press
Editors: John R. Sabin, Erkki J. Brändas
Language: English
Paperback ISBN:
9 7 8 - 0 - 3 2 3 - 2 8 2 3 1 - 4
Hardback ISBN:
9 7 8 - 0 - 1 2 - 3 9 6 4 9 8 - 4
eBook ISBN:
9 7 8 - 0 - 1 2 - 3 9 6 5 4 4 - 8

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.

Series Page
Preface
Contributors
Chapter 1 Recent Advances in the Coupled-Cluster Analytical Derivatives Theory for Molecules in Solution Described With the Polarizable Continuum Model (PCM)

1 Introduction
2 The PCM Method: The Hamiltonian and the Basic Energy Functional
3 The PCM Coupled-Cluster Equations
4 The PCM-CC Analytical Derivatives
5 The PCM Equation-of-Motion Coupled-Cluster Theory for Excited States
6 PCM-EOM-CC Analytical Gradients
7 The PCM Excitation Energies from the Coupled-Cluster Linear Response Functions
8 The PCM-LR-CC Analytical Gradients
9 Conclusions

Chapter 2 Quantum Chemistry in Functional Inorganic Materials

1 Introduction
2 Theoretical Background
3 Magnetism
4 Onishi Chemical Bonding Rule
5 Lithium Ion Conduction
6 Oxide Ion Conduction
7 Proton Conduction
8 Bandgap Change
9 Conclusion

Chapter 3 Quantum Chemical-QSPR Estimation of the Acidities and Basicities of Organic Compounds

1 Introduction
2 General Concepts of the Approach
3 Hammett and Taft Constants
4 Commercial Packages
5 Quantum Chemical Descriptors
6 Alternative Methods
7 Applications to Common Classes of Compounds
8 pKas in Nonaqueous Solvents
9 Conclusions

Chapter 4 Energy Landscapes in Boron Chemistry: Bottom-Top Approach Toward Design of Novel Molecular Architectures

1 Introduction
2 Monomers
3 Dimers
4 Trimers and Tetramers
5 Addition of Metals in 1D Chains
6 Conclusions

Chapter 5 Electronic and Spin Structures of the CaMn4O5(H2O)4 Cluster in OEC of PSII Refined to 1.9 Å X-ray Resolution

1 Introduction
2 First-Principle Calculations
3 Spin Hamiltonian Model
4 UB3LYP Computational Results
5 Spin Hamiltonian Models for CaMn4O5(H2O)4 Cluster
6 Concluding Remarks
A.2 Computational Results and Natural Orbital Analysis
A.3 Heisenberg Models for CaMn4O5(H2O)4 Cluster
A.4 Supporting Figures
A.5 Hydrogen Bonding Networks and Optimized Geometries
A.6 Natural Orbital Analysis of the BS Solutions for Reactant, Transition Structure, and Product for the OO bond formation
A.7 The Optimized Geometrical Structures and Possible Reaction Pathways

Chapter 6 Perspectives on the Reaction Force

1 The Reaction Force and the Reaction Force Constant
2 Diatomic Molecular Dissociation/Formation
3 One-Step Two-Potential-Well Processes
4 Components of the Activation Energy
5 Multistep Processes
6 Summary

Chapter 7 Ultrafast Manipulation of Raman Transitions and Prevention of Decoherence Using Chirped Pulses and Optical Frequency Combs

1 Introduction
2 Chirped Pulse Control in Coherent Anti-Stokes Raman Scattering for Imaging of Biological Structure and Dynamics
3 The Impact of Phase and Coupling Between the Vibrational Modes on Selective Excitation in CARS Microscopy
4 Selective Excitation of Raman Transitions by Two Chirped Pulse Trains in the Presence of Decoherence
5 Feshbach-to-Ultracold Molecular State Raman Transitions via a Femtosecond Optical Frequency Comb
6 Conclusions

Subject Index

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

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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