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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‡
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 1
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˜2B2 nonadiabatic Franck-Condon absorption spectrum of NO21
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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