Pub. Date:
Springer Netherlands
Atoms and Molecules in the Ground State: Vol. 1: Atoms and Molecules in the Ground State / Edition 1

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


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Product Details

ISBN-13: 9789027705594
Publisher: Springer Netherlands
Publication date: 05/31/1975
Series: Localization and Delocalization in Quantum Chemistry , #1
Edition description: 1975
Pages: 362
Product dimensions: 8.27(w) x 11.69(h) x 0.24(d)

Table of Contents

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.

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