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" Localization and Delocalization in Quantum Chemistry : "
edited by Odilon Chalvet, Raymond Daudel, Simon Diner, Jean Paul Malrieu.
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BL
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774329
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b594323
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| Main Entry
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edited by Odilon Chalvet, Raymond Daudel, Simon Diner, Jean Paul Malrieu.
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| Title & Author
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Localization and Delocalization in Quantum Chemistry : : Volume I Atoms and Molecules in the Ground State\ edited by Odilon Chalvet, Raymond Daudel, Simon Diner, Jean Paul Malrieu.
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| Publication Statement
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Dordrecht : Springer Netherlands, 1975
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| Series Statement
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Localization and Delocalization in Quantum Chemistry ;, 1.
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(376 pages)
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| ISBN
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9401017786
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: 9401017808
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: 9789401017787
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: 9789401017800
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| Contents
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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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Chemistry.
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Physical organic chemistry.
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| LC Classification
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QD461.E358 1975
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| Added Entry
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Jean Paul Malrieu
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Odilon Chalvet
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Raymond Daudel
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Simon Diner
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