Advances in Quantum Chemistry ：Thematic title: From Electronic Structure to Time-Dependent Processes ( Volume 36 )

Publication subTitle ：Thematic title: From Electronic Structure to Time-Dependent Processes

Publication series ：Volume 36

Author： Lowdin   Per-Olov;Sabin   John R.;Zerner   Michael C.  

Publisher： Elsevier Science‎

Publication year： 1999

E-ISBN: 9780080582610

P-ISBN(Paperback): 9780120348367

P-ISBN(Hardback):  9780120348367

Subject： O413 quantum theory;O562 atomic physics;O6-0 chemical principle and method

Language： ENG

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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.

Chapter

Front Cover

pp.：  1 – 4

Advances in Quantum Chemistry, Volume 36

pp.：  4 – 5

Copyright Page

pp.：  5 – 6

Contents

pp.：  6 – 12

Contributors

pp.：  12 – 16

Preface

pp.：  16 – 20

Biographic Notes

pp.：  20 – 24

Chapter 1. Half a Century of Hybridization

pp.：  24 – 50

Chapter 2. Core and Valence Electrons in Atom-by-Atom Descriptions of Molecules

pp.：  50 – 68

Chapter 3. From Classical Density Functionals to Adiabatic Connection Methods: The State of the Art

pp.：  68 – 100

Chapter 4. Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density

pp.：  100 – 116

Chapter 5. Density Functional Computations and Mass Spectrometric Measurements. Can This Coupling Enlarge the Knowledge of Gas-Phase Chemistry?

pp.：  116 – 144

Chapter 6. A Recent Development of the CS INDO Model: Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes

pp.：  144 – 174

Chapter 7. Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO/EXO Selectivity

pp.：  174 – 192

Chapter 8. Solvent-Mediated Proton Transfer Reactions in Cytosine: An Abinitio Study

pp.：  192 – 208

Chapter 9. Electron Correlation at the Dawn of the 21st Century

pp.：  208 – 254

Chapter 10. Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost-Linear Coupled Cluster Methods with Singles and Doubles

pp.：  254 – 276

Chapter 11. The Half Projected Hartree-Fock Model for Determining Singlet Excited States

pp.：  276 – 294

Chapter 12. Complexation of Transition Metal Cations (Sc+, Fe+, Cu+) by One Cyanide Radical

pp.：  294 – 306

Chapter 13. On the Photophysics of Molecules with Charge-Transfer Excitations between Aromatic Rings

pp.：  306 – 324

Chapter 14. Proton Assisted Electron Transfer

pp.：  324 – 346

Chapter 15. Lanczos Calculation of the X2A1/A2B2 Nonadiabatic Franck– Condon Absorption Spectrum of NO21

pp.：  346 – 364

Chapter 16. Hyperspherical Coordinates for Chemical Reaction Dynamics

pp.：  364 – 388

Chapter 17. On the Einstein–Podolsky–Rosen Paradox

pp.：  388 – 408

Index

pp.：  408 – 418

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