Localization and Delocalization in Quantum Chemistry: Volume I Atoms and Molecules in the Ground State

Front Matter....Pages I-VII
Front Matter....Pages 1-1
Introduction to the Loge Theory....Pages 3-8
Discussion of Daudel Contribution....Pages 9-13
Comparison of Loge and Virial Methods of Partitioning Molecular Charge Distributions....Pages 15-38
Summary of the Discussion of Professor Bader’s Paper....Pages 39-39
Front Matter....Pages 41-41
Group Density Analysis of Molecular Wave Functions into Separated Elements....Pages 43-51
Discussion of Constanciel Contribution: The Relationship between Functional Localization and the Operator ‘Number of Particles in a One-Particle Functional Subspace’....Pages 53-58
Localization and Relocalization in Orbital Theories....Pages 59-97
The Direct S.C.F. Computation of the Localised Molecular Orbitals of the Formaldehyde Molecule....Pages 99-105
Summary of the Discussion of Professor Peters’ Paper....Pages 107-107
Comments about the Communication of Professor Peters....Pages 109-109
Relation between Localizability of Orbitals and Localizability of Electrons....Pages 111-112
Front Matter....Pages 113-113
Localizability of Energy and Electronic Density in Molecules and Crystals....Pages 115-129
Localization and Symmetry Breaking of Molecular Hartree-Fock Orbitals....Pages 131-141
Localization and Correlation....Pages 143-153
Empirical and Theoretical Partitions of the Molecular Energy into Local Contributions: Additive Systematic and Conformational Problems....Pages 155-205
The Transferable Properties of Localized Orbitals....Pages 207-221
The Nature of the Chemical Bond, an Energetic View....Pages 223-245
Front Matter....Pages 247-247
The Localized Interpretation of the Observables of the Ground State....Pages 249-249
A Discussion upon the Additivity Concept of Dipole Moments....Pages 251-262
Remark on the Theoretical Foundation of the Vectorial Additive Systematics for the Molecular Dipole Moments....Pages 263-264
Front Matter....Pages 247-247
Diamagnetic Susceptibilities and Electronic Delocalization....Pages 265-282
Analysis of NMR and EPR Coupling Constants Using Localized Orbitals....Pages 283-326
Front Matter....Pages 327-327
Nature and Classification of Chemical Bonds....Pages 329-333
The Degree of Delocalization and its Relation with the Ground State Energy. The Problem of Aromaticity....Pages 335-343
How Delocalized Molecular Orbitals are Built by the Interaction of Localized Group Orbitals....Pages 345-345
Lone Pairs in Organic Molecules and How They Determine Conformations....Pages 347-347
Sizes and Shapes of Electron Pairs....Pages 349-353
Back Matter....Pages 355-362