Advances in Quantum Chemistry

Table of contents

1. Cover image
2. Title page
3. Table of Contents
4. Copyright page
5. Contributors
6. Preface
7. Biogrophic Notes
8. Half a Century Of Hybridization‡
   1. Summary
   2. 1 Introduction : A perennial concept
   3. 2 Theoretical determination methods of hybrid orbitals
   4. 3 Conclusions : A multiple-purpose instrument
9. Core and valence electrons in atom-by-atom descriptions of molecules
   1. Abstract
   2. 1 Introduction
   3. 2 Working formulas
   4. 3 Results
   5. 4 Conclusions and Prospects
   6. Glossary
   7. Dedication and Acknowledgements
10. From Classical Density Functionals to Adiabatic Connection Methods. The State of the Art.
    1. Abstract
    2. 1 INTRODUCTION
    3. 2 THEORETICAL BACKGROUND
    4. 3 APPLICATIONS
    5. 4 Conclusion
11. Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density
    1. Abstract
    2. I Introduction
    3. II Theory: Exchange-Energy Density Functional
    4. III Computational Methods
    5. IV Results and Discussion
    6. V Summary
    7. Acknowledgment
12. Density functional computations and mass spectrometric measurements. Can this coupling enlarge the knowledge of gas-phase chemistry?
    1. Abstract
    2. 1 Introduction
    3. 2 Theoretical background
    4. 3 Results and discussion
    5. 4 Conclusions
    6. Acknowledgements
13. A Recent Development of the CS INDO Model. Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes‡
    1. Abstract
    2. 1 Introduction
    3. 2 Electrostatic solvent effects within the CS INDO scheme
    4. 3 Results and discussion
    5. 4 Conclusions
    6. Acknowledgements
14. Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile. The Origin of ENDO/EXO Selectivity#
    1. 1 Introduction
    2. 2 Experimental results
    3. 3 Computational Methods
    4. 4 Transition Structures and Activation Parameters
    5. 5 Solvent effects
    6. 6 Comparison with the experimental results
    7. 7 Origin of Endo/Exo Selectivity: Analysis of TS Structures
    8. 8 Origin of Endo/Exo Selectivity: Analysis of Activation Barriers
    9. 9 Conclusions
    10. Acknowledgements
15. Solvent-mediated proton transfer reactions in cytosine: an ab initio study
    1. Abstract
    2. 1 Introduction
    3. 2 Theoretical Methods
    4. 3 Results and discussion
    5. 4 Conclusions
16. Electron correlation at the dawn of the 21st century
    1. Abstract
    2. 1 Introduction
    3. 2 Electron correlation in very small atoms and molecules
    4. 3 Many-electron methods in terms of one-electron basis sets
    5. 4 The convergence with the basis size and the R12 method
    6. 5 Localized correlation methods
    7. 6 Density functional methods
    8. 7 Conclusions
    9. Acknowledgments
17. Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost–Linear Coupled Cluster Methods with Singles and Doubles 1
    1. Abstract
    2. 1 Introduction
    3. 2 Externally Corrected CCSD
    4. 3 Almost–Linear (AL) CC Methods
    5. 4 Results and Discussion
    6. 5 Conclusions
    7. 6 Acknowledgments
18. The half projected hartree-fock model for determining singlet excited states.
    1. Abstract
    2. 1 INTRODUCTION
    3. 2 THE HPHF FUNCTION FOR THE SINGLET GROUND STATE
    4. 3 THE HPHF EQUATIONS FOR EXCITED STATES
    5. 4 APPLICATIONS
    6. 5 DISCUSSION AND CONCLUSIONS
    7. ACKNOWLEDGEMENTS
19. Complexation of transition metal cations (Sc+, Fe+, Cu+) by one cyanide radical #
    1. Abstract
    2. 1 Monocoordinated complexes as molecular models and chemical species
    3. 2 Quantum-mechanical predictions
    4. 3 Final remarks on the complexation by the CN ligand
20. On the Photophysics of Molecules with Charge-Transfer Excitations between aromatic rings
    1. Abstract
    2. 1 Introduction
    3. 2 Biaryls and related molecules
    4. 3 A simple model
    5. 4 The time evolution
    6. 5 Concluding remarks
21. Proton Assisted Electron Transfer
    1. Abstract
    2. Introduction
    3. Proton assisted electron transfer
    4. The driving force for PA-ET
    5. Effect of a peptide bridge
    6. Dynamical features of the PA-ET mechanism
    7. Application to a real system
    8. Conclusions
    9. Computational details
    10. Acknowledgements
22. Lanczos calculation of the X˜2A1/A˜2B2 nonadiabatic Franck-Condon absorption spectrum of NO21
    1. Abstract
    2. I INTRODUCTION
    3. II METHOD
    4. III RESULTS
    5. IV CONCLUSIONS
    6. ACKNOWLEDGMENTS
23. Hyperspherical coordinates for chemical reaction dynamics
    1. Abstract
    2. 1 Introduction
    3. 2 Separation of radial and angular variables. Orbital angular momentum.
    4. 3 Near separability. Adiabatic and diabatic representations.
    5. 4 Three-body problem. Orbital and rotational angular momentum.
    6. 5 Hyperspherical coordinates and harmonics. Hyperangular momentum.
    7. 6 Hyperspherical mapping of potential energy surfaces. Alternative parametrization of hyperangles.
    8. 7 Perspectives and concluding remarks.
24. On the Einstein-Podolsky-Rosen Paradox*
    1. Abstract
    2. 1) Introduction
    3. 2) The system density matrix
    4. 3) Reduced density matrices; spin correlation
    5. 5) Dissociation of the hydrogen molecule
    6. 6) The general case
    7. 7) Conclusion
25. Index