http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
1 online resource (x, 322 pages) : illustrations.
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Pad & eacute; transform (FPT) are covered in Chapter 5. The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description. * Publishes articles, invited reviews and proceedings of major international conferences and workshops * Compiled by the leading international researchers in quantum and theoretical chemistry * Highlights the important, interdisciplinary developments.
Cover; Copyright page; Contents; Contributors; Preface; Chapter 1. The Usefulness of Exponential Wave Function Expansions Employing One- and Two-Body Cluster Operators in Electronic Structure Theory: The Extended and Generalized Coupled-Cluster Methods; 1. Introduction; 2. Practical ways of improving coupled-cluster methods employing singly and doubly excited clusters via extended coupled-cluster theory; 3. Non-iterative corrections to extended coupled-cluster energies: Generalized method of moments of coupled-cluster equations
4. Virtual exactness of exponential wave function expansions employing generalized one- and two-body cluster operators in electronic structure theoryAcknowledgements; References; Chapter 2. Angular Momentum Diagrams; 1. Introduction; 2. The essentials of SU(2); 3. Diagrams; 4. Basic rules for angular momentum diagrams; 5. Irreducible closed diagrams; 6. Concluding remarks; Acknowledgement; Appendix: Summary of the graphical rules; References; Chapter 3. Chemical Graph Theory-The Mathematical Connection; 1. Prologue; 2. Introduction; 3. The first case study: Graph energy
4. The second case study: Connectivity (Randic) index5. More examples; 6. Concluding remarks; Acknowledgement; References; Chapter 4. Atomic Charges via Electronegativity Equalization: Generalizations and Perspectives; 1. Introduction; 2. Two approaches to electronegativity redistribution; 3. Principle of electronegativity relaxation; 4. Numerical examples; 5. Chemical applications of atomic charges; 6. Conclusions; References; Chapter 5. Fast Padé Transform for Exact Quantification of Time Signals in Magnetic Resonance Spectroscopy; 1. Introduction
2. Challenges with quantification of time signals from MRS3. The quantum-mechanical concept of resonances in scattering and spectroscopy; 4. Resonance profiles; 5. The role of quantum mechanics in signal processing; 6. Suitability of the fast Padé transform for signal processing; 7. Fast Padé transforms inside and outside the unit circle; 8. Results; 9. Discussion; 10. Conclusion; Acknowledgements; References; Chapter 6. Probing the Interplay between Electronic and Geometric Degrees-of-Freedom in Moleculesand Reactive Systems; 1. Introduction; 2. Summary of basic relations
3. Electronic and nuclear sensitivities in geometric representations4. Minimum-energy coordinates in compliance formalism; 5. Compliant indices of atoms-in-molecules; 6. Atomic resolution-A reappraisal; 7. Collective charge displacements and mapping relations; 8. Concepts for reacting molecules; 9. Conclusion; References; Subject index
editors, John R. Sabin, Erkki Brändas ; founding editor, Per-Olov Löwdin.
Includes bibliographical references and index.