عنوان

Localization and Delocalization in Quantum Chemistry :

شابک

9401017786

شابک

9401017808

شابک

9789401017787

شابک

9789401017800

شماره

b594323

عنوان اصلي

Localization and Delocalization in Quantum Chemistry :

نام عام مواد

[Book]

ساير اطلاعات عنواني

Volume I Atoms and Molecules in the Ground State

نام نخستين پديدآور

edited by Odilon Chalvet, Raymond Daudel, Simon Diner, Jean Paul Malrieu.

محل نشرو پخش و غیره

Dordrecht

نام ناشر، پخش کننده و غيره

Springer Netherlands

تاریخ نشرو بخش و غیره

1975

نام خاص و کميت اثر

(376 pages)

عنوان فروست

Localization and Delocalization in Quantum Chemistry ;, 1.

متن يادداشت

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.

موضوع مستند نشده

Chemistry.

موضوع مستند نشده

Physical organic chemistry.

شماره رده

نشانه اثر

مستند نام اشخاص تاييد نشده

edited by Odilon Chalvet, Raymond Daudel, Simon Diner, Jean Paul Malrieu.

مستند نام اشخاص تاييد نشده

Jean Paul Malrieu

مستند نام اشخاص تاييد نشده

Odilon Chalvet

مستند نام اشخاص تاييد نشده

Raymond Daudel

مستند نام اشخاص تاييد نشده

Simon Diner

نام الکترونيکي

نوع ماده

[Book]

تكميل شده

Y