Atoms and Molecules in the Ground State von Odilon Chalvet | Vol. 1: Atoms and Molecules in the Ground State | ISBN 9789027705594

Atoms and Molecules in the Ground State

Vol. 1: Atoms and Molecules in the Ground State

von Odilon Chalvet, Raymond Daudel, Simon Diner und Jean Paul Malrieu
Mitwirkende
Autor / AutorinOdilon Chalvet
Autor / AutorinRaymond Daudel
Autor / AutorinSimon Diner
Autor / AutorinJean Paul Malrieu
Buchcover Atoms and Molecules in the Ground State | Odilon Chalvet | EAN 9789027705594 | ISBN 90-277-0559-3 | ISBN 978-90-277-0559-4

Atoms and Molecules in the Ground State

Vol. 1: Atoms and Molecules in the Ground State

von Odilon Chalvet, Raymond Daudel, Simon Diner und Jean Paul Malrieu
Mitwirkende
Autor / AutorinOdilon Chalvet
Autor / AutorinRaymond Daudel
Autor / AutorinSimon Diner
Autor / AutorinJean Paul Malrieu

Inhaltsverzeichnis

I / Statistical Analysis of the Spatial Localizability of Molecular Electrons.- to the Loge Theory.- Discussion of Daudel Contribution.- Comparison of Loge and Virial Methods of Partitioning Molecular Charge Distributions.- Summary of the Discussion of Professor Bader’s Paper.- II / Separability and Analysis of Wave Functions in Local Elements.- Group Density Analysis of Molecular Wave Functions Into Separated Elements.- Discussion of Constanciel Contribution: The Relationship Between Functional Localization and the Operator ‘Number of Particles in a One-Particle Functional Subspace’.- Localization and Relocalization in Orbital Theories.- The Direct S. C. F. Computation of the Localised Molecular Orbitals of the Formaldehyde Molecule.- Summary of the Discussion of Professor Peters’ Paper.- Comments About the Communication of Professor Peters.- Relation Between Localizability of Orbitals and Localizability of Electrons.- III / Expression of the Energy in Terms of Local Contributions.- Localizability of Energy and Electronic Density in Molecules and Crystals.- Localization and Symmetry Breaking of Molecular Hartree-Fock Orbitals.- Localization and Correlation.- Empirical and Theoretical Partitions of the Molecular Energy Into Local Contributions: Additive Systematic and Conformational Problems.- The Transferable Properties of Localized Orbitals.- The Nature of the Chemical Bond, an Energetic View.- IV / Molecules in an Electromagnetic Field, Additive Systematics.- The Localized Interpretation of the Observables of the Ground State (Introduction to Part IV).- A Discussion Upon the Additivity Concept of Dipole Moments.- Remark on the Theoretical Foundation of the Vectorial Additive Systematics for the Molecular Dipole Moments.- Diamagnetic Susceptibilities andElectronic Delocalization.- Analysis of NMR and EPR Coupling Constants Using Localized Orbitals.- Conclusions.- Nature and Classification of Chemical Bonds (Final Discussion).- The Degree of Delocalization and Its Relation with the Ground State Energy. The Problem of Aromaticity (Contribution to the Final Discussion).- How Delocalized Molecular Orbitals are built by the Interaction of Localized Group Orbitals.- Lone Pairs in Organic Molecules and How They Determine Conformations.- Sizes and Shapes of Electron Pairs.- Index of Names.- Index of Subjects.