Table of Contents

Cover image

Title page

Copyright page

Contributors

Preface

Biogrophic Notes

Half a Century Of Hybridization

Summary

1 Introduction : A perennial concept

2 Theoretical determination methods of hybrid orbitals

3 Conclusions : A multiple-purpose instrument

Core and valence electrons in atom-by-atom descriptions of molecules

Abstract

1 Introduction

2 Working formulas

3 Results

4 Conclusions and Prospects

Glossary

Dedication and Acknowledgements

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

Abstract

1 INTRODUCTION

2 THEORETICAL BACKGROUND

3 APPLICATIONS

4 Conclusion

Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density

Abstract

I Introduction

II Theory: Exchange-Energy Density Functional

III Computational Methods

IV Results and Discussion

V Summary

Acknowledgment

Density functional computations and mass spectrometric measurements. Can this coupling enlarge the knowledge of gas-phase chemistry?

Abstract

1 Introduction

2 Theoretical background

3 Results and discussion

4 Conclusions

Acknowledgements

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

Abstract

1 Introduction

2 Electrostatic solvent effects within the CS INDO scheme

3 Results and discussion

4 Conclusions

Acknowledgements

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

Abstract

1 Introduction

2 Theoretical Methods

3 Results and discussion

4 Conclusions

Electron correlation at the dawn of the 21st century

Abstract

1 Introduction

2 Electron correlation in very small atoms and molecules

3 Many-electron methods in terms of one-electron basis sets

4 The convergence with the basis size and the R12 method

5 Localized correlation methods

6 Density functional methods

7 Conclusions

Acknowledgments

Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost–Linear Coupled Cluster Methods with Singles and Doubles

Abstract

1 Introduction

2 Externally Corrected CCSD

3 Almost–Linear (AL) CC Methods

4 Results and Discussion

5 Conclusions

6 Acknowledgments

The half projected hartree-fock model for determining singlet excited states.

Abstract

1 INTRODUCTION

2 THE HPHF FUNCTION FOR THE SINGLET GROUND STATE

3 THE HPHF EQUATIONS FOR EXCITED STATES

4 APPLICATIONS

5 DISCUSSION AND CONCLUSIONS

ACKNOWLEDGEMENTS

Complexation of transition metal cations (Sc+, Fe+, Cu+) by one cyanide radical

Abstract

1 Monocoordinated complexes as molecular models and chemical species

2 Quantum-mechanical predictions

3 Final remarks on the complexation by the CN ligand

On the Photophysics of Molecules with Charge-Transfer Excitations between aromatic rings

Abstract

1 Introduction

2 Biaryls and related molecules

3 A simple model

4 The time evolution

5 Concluding remarks

Proton Assisted Electron Transfer

Abstract

Introduction

Proton assisted electron transfer

The driving force for PA-ET

Effect of a peptide bridge

Dynamical features of the PA-ET mechanism

Application to a real system

Conclusions

Computational details

Acknowledgements

Lanczos calculation of the X˜2A1/A˜2B2si11_e nonadiabatic Franck-Condon absorption spectrum of NO2

Abstract

I INTRODUCTION

II METHOD

III RESULTS

IV CONCLUSIONS

ACKNOWLEDGMENTS

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

Abstract

1) Introduction

2) The system density matrix

3) Reduced density matrices; spin correlation

5) Dissociation of the hydrogen molecule

6) The general case

7) Conclusion

Index

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