From electronic structure to time-dependent processes PDF
400 Pages·1999·24.01 MB·English
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This volume is part of a series which publishes articles and invited reviews by leading international researchers in quantum chemistry. It includes coverage of electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. Content: Front Cover; Advances in Quantum Chemistry, Volume 36; Copyright Page; Contents; Contributors; Preface; Biographic Notes; Chapter 1. Half a Century of Hybridization; Chapter 2. Core and Valence Electrons in Atom-by-Atom Descriptions of Molecules; Chapter 3. From Classical Density Functionals to Adiabatic Connection Methods: The State of the Art; Chapter 4. Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density. Chapter 5. Density Functional Computations and Mass Spectrometric Measurements. Can This Coupling Enlarge the Knowledge of Gas-Phase Chemistry?Chapter 6. A Recent Development of the CS INDO Model: Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes; Chapter 7. Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO/EXO Selectivity; Chapter 8. Solvent-Mediated Proton Transfer Reactions in Cytosine: An Abinitio Study; Chapter 9. Electr. Abstract: This volume is part of a series which publishes articles and invited reviews by leading international researchers in quantum chemistry. It includes coverage of electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns
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