Content: 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 theory -- Acknowledgements -- 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) index -- 5. 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 MRS -- 3. 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 representations -- 4. 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 -- Last Page

Advances in Quantum Chemistry, Vol. 51 PDF

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