Index
by Per-Olov Lowdin, Vincenzo Barone, Alessandro Lami, Erkki J. Brandas, Michael C.
Advances in Quantum Chemistry
- Cover image
- Title page
- Table of Contents
- Copyright page
- Contributors
- Preface
- Biogrophic Notes
- Half a Century Of Hybridization‡
- Core and valence electrons in atom-by-atom descriptions of molecules
- From Classical Density Functionals to Adiabatic Connection Methods. The State of the Art.
- Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density
- Density functional computations and mass spectrometric measurements. Can this coupling enlarge the knowledge of gas-phase chemistry?
- A Recent Development of the CS INDO Model. Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes‡
- 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
- 4 Transition Structures and Activation Parameters
- 5 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
- Acknowledgements
- Solvent-mediated proton transfer reactions in cytosine: an ab initio study
- Electron correlation at the dawn of the 21st century
- Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost–Linear Coupled Cluster Methods with Singles and Doubles 1
- The half projected hartree-fock model for determining singlet excited states.
- Complexation of transition metal cations (Sc+, Fe+, Cu+) by one cyanide radical #
- On the Photophysics of Molecules with Charge-Transfer Excitations between aromatic rings
- Proton Assisted Electron Transfer
- Lanczos calculation of the X˜2A1/A˜2B2 nonadiabatic Franck-Condon absorption spectrum of NO21
- Hyperspherical coordinates for chemical reaction dynamics
- Abstract
- 1 Introduction
- 2 Separation of radial and angular variables. Orbital angular momentum.
- 3 Near separability. Adiabatic and diabatic representations.
- 4 Three-body problem. Orbital and rotational angular momentum.
- 5 Hyperspherical coordinates and harmonics. Hyperangular momentum.
- 6 Hyperspherical mapping of potential energy surfaces. Alternative parametrization of hyperangles.
- 7 Perspectives and concluding remarks.
- On the Einstein-Podolsky-Rosen Paradox*
- Index
Index
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