Atoms and Molecules in the Ground State: Vol. 1: Atoms and Molecules in the Ground State

ISBN-13: 9789027705594 / Angielski / Twarda / 1975 / 362 str.

Odilon Chalvet; Raymond Daudel

Opis

This book is devoted to a general discussion about localization and delocalization in quantum chemistry. The first volume is concerned with molecules in their ground state. It is made of papers presented during the academic year 73-74 at an international seminar organized by some members of the 'Centre de Mecanique Ondulatoire Appli- quee du C.N.R.S.' and some members of the 'Laboratoire de Chimie Quantique de l'Institut de Biologie Physico-Chimique'. It contains also reports of discussions which followed the presentation of invited papers. It is a 'forum' in which each expert gives his opinion on a work in progress. The volume is divided into four parts. The first one is a statistical analysis of the localizability of molecular electrons in the three-dimensional space. It contains an exposition of the basic ideas of the loge theory which provides a framework to do such an analysis. The second part is concerned with the separability of a molecular wave function and its expression in terms of localized elements. An exploration is made of the rela- tionship between the localizability of electrons and the possibility of expressing the wave function in terms of localized orbitals. The third part is devoted to the partition of the energy in local contributions.

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Spis treści

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 and Electronic 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.