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Advances in Quantum Chemistry

Book 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.

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