From Electronic Structure to Time-Dependent Processes
Contributors: Zerner, Michael C.; Brandas, Erkki J.; Lami, Alessandro; Barone, Vincenzo; Lowden, Per-Olov
Series: Advances in quantum chemistry -- v.36; Advances in quantum chemistry
Publisher: Elsevier
Published: 1999
Place of publication: Burlington
Language: eng
Format: [electronic resource]
Number of pages: 417
ISBN-13: 9780080582610
Subjects: Electronic structure; Density functionals; Quantum chemistry -- Mathematics
Description: Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.
Notes: Description based upon print version of record.

1. Introduction
Table of contents: title: Front Cover; Advances in Quantum Chemistry, Volume 36; Copyright Page; Contents; Contributors; Preface; Biographic Notes; Chapter 1. Half a Century of Hybridization; 1. Introduction: A Perennial Concept; 2. Theoretical Determination Methods of Hybrid Orbitals; 3. Conclusion: A Multiple-Purpose Instrument; References; Chapter 2. Core and Valence Electrons in Atom-by-Atom Descriptions of Molecules; 1. Introduction; 2. Working Formulas; 3. Results; 4. Conclusions and Prospects; Glossary; References; title: Chapter 3. From Classical Density Functionals to Adiabatic Connection Methods: The State of the Art1. Introduction; 2. Theoretical Background; 3. Applications; 4. Conclusion; References; Chapter 4. Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density; 1. Introduction; 2. Theory: Exchange-Energy Density Functional; 3. Computational Methods; 4. Results and Discussion; 5. Summary; References; Chapter 5. Density Functional Computations and Mass Spectrometric Measurements. Can This Coupling Enlarge the Knowledge of Gas-Phase Chemistry?; 1. Introduction; title: 2. Theoretical Background3. Results and Discussion; 4. Conclusions; References; Chapter 6. A Recent Development of the CS INDO Model: Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes; 1. Introduction; 2. Electrostatic Solvent Effects within the CS INDO Scheme; 3. Results and Discussion; 4. Conclusions; References; Chapter 7. Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO/EXO Selectivity; 1. Introduction; 2. Experimental Results; 3. Computational Methods; title: 4. Transition Structures and Activation Parameters5. Solvent Effects; 6. Comparison with the Experimental Results; 7. Origin of Endo/Exo Selectivity: Analysis of TS structures; 8. Origin of Endo/Exo Selectivity: Analysis of Activation Barriers; 9. Conclusions; References; Chapter 8. Solvent-Mediated Proton Transfer Reactions in Cytosine: An Abinitio Study; 1. Introduction; 2. Theoretical Methods; 3. Results and Discussion; 4. Conclusions; References; Chapter 9. Electron Correlation at the Dawn of the 21st Century; 1. Introduction; 2. Electron Correlation in Very Small Atoms and Molecules; title: 3. Many-Electron Methods in Terms of One-Electron Basis Sets4. The Convergence with the Basis Size and the R12 Method; 5. Localized Correlation Methods; 6. Density Functional Methods; 7. Conclusions; References; Chapter 10. Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost-Linear Coupled Cluster Methods with Singles and Doubles; 1. Introduction; 2. Externally Corrected CCSD; 3. Almost-Linear (AL) CC Methods; 4. Results and Discussion; 5. Conclusions; References; Chapter 11. The Half Projected Hartree-Fock Model for Determining Singlet Excited States