Atoms and Molecules in the Ground State - nieuw boek

EAN (ISBN-13): 9789401017787
Verschijningsjaar: 2012
Uitgever: Springer Netherlands

Boek bevindt zich in het datenbestand sinds 2015-11-28T01:30:21+01:00 (Amsterdam)
Detailpagina laatst gewijzigd op 2024-03-23T09:47:34+01:00 (Amsterdam)
ISBN/EAN: 9789401017787

ISBN - alternatieve schrijfwijzen:
978-94-010-1778-7
alternatieve schrijfwijzen en verwante zoekwoorden:
Auteur van het boek: jean ray, paul raymond, daudel, diner, paul simon, chalvet, raymon jean
Titel van het boek: seeing like state, under ground

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Gegevens van de uitgever

Auteur: Odilon Chalvet; Raymond Daudel; Simon Diner; Jean Paul Malrieu
Titel: Localization and Delocalization in Quantum Chemistry; Atoms and Molecules in the Ground State - Vol. 1: Atoms and Molecules in the Ground State
Uitgeverij: Springer; Springer Netherland
362 Bladzijden
Verschijningsjaar: 2012-12-06
Dordrecht; NL
Taal: Engels
213,99 € (DE)
220,00 € (AT)
236,00 CHF (CH)
Available
VII, 362 p.

EA; E107; eBook; Nonbooks, PBS / Chemie/Physikalische Chemie; Physikalische Chemie; Verstehen; Atom; NMR; Observable; aldehyde; aromatic; chemical bond; chemistry; crystal; electrons; energy; nuclear magnetic resonance (NMR); particles; quantum chemistry; symmetry; wave; C; Physical Chemistry; Physical Chemistry; Chemistry and Materials Science; BB

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.