Unified Valence Bond Theory of Electronic Structure, J. R. Larson; N. D. Epiotis; H. L. Eaton
Автор: Henry Schaefer Название: Applications of Electronic Structure Theory ISBN: 1468485431 ISBN-13(EAN): 9781468485431 Издательство: Springer Рейтинг: Цена: 12157.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: , without recourse to experimental data. Introduction . . . . . . . . . . . . . . . . . . . Equilibrium Geometries by Hartree-Fock Theory 2 2. Restricted and Unrestricted Hartree-Fock Theories 2 2. Basis Sets for Hartree-Fock Studies . . . . . Hartree-Fock Structures for Small Molecules . Equilibrium Geometries with Correlation . .
Автор: N. D. Epiotis Название: Unified Valence Bond Theory of Electronic Structure ISBN: 3540120009 ISBN-13(EAN): 9783540120001 Издательство: Springer Рейтинг: Цена: 12577.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The bond diagrammatic representation of molecules is the foundation of MOVB theory. To a certain extent, this kind of representation is analogous to the one on which "resonance theory" is based and this fact can be projected by a comparison of the various ways in which MOVB theory depicts a species made up of three core and two ligand MO's which define two subsystems containing a total of six electrons and the ways in which "resonance theory" (i. e., qualitative VB theory) depicts a six-electron-six-AO species such as the pi system of CH =CH-CH=CH-CH=O. The 2 different pictorial representations are shown in Scheme 1 so that the analogies are made evident. First of all, the total MOVB diagrammatic representation of the 6/5 species is obtained by a linear combination of three complete bond diagrams, as in Al, which describe the optimal linear combination of l MOVB Configuration Wavefunctions (CW's). By the same token, a total VB diagrammatic representation of the 6/6 species can be obtained by writing a "dot structure", as in Bl, and taking this to mean the optimal linear combination of all VB CW's. Next, we can approxi- mate the MOVB wavefunction of the 6/5 species by one complete (or detailed) bond dia- gram" (A2). No simple VB representation analogy can be given in this case. Alterna- tively, we can approximate the MOVB wavefunction by a linear combination of compact bond diagrams, as in A3, in the way described before.
Описание: This book presents the most comprehensive analysis of bonding in polyoxometalates and related oxides based on classical bonding concepts and the bond valence model. Numerous tables and figures underline and illuminate the results, making it a valuable resource.
Автор: D.B. Brown Название: Mixed-Valence Compounds ISBN: 9400990782 ISBN-13(EAN): 9789400990784 Издательство: Springer Рейтинг: Цена: 41787.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Proceedings of the NATO Advanced Study Institute, Oxford, England, September 10-21, 1979
Автор: Kitamura Toyoyuki Название: Liquid Glass Transition: A Unified Theory from the Two Band Model ISBN: 0323282938 ISBN-13(EAN): 9780323282932 Издательство: Elsevier Science Рейтинг: Цена: 17517.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: A glass is disordered material like a viscous liquid and behaves mechanically like a solid. A glass is normally formed by supercooling the viscous liquid fast enough to avoid crystallization, and the liquid-glass transition occurs in diverse manners depending on the materials, their history, and the supercooling processes, among other factors. The glass transition in colloids, molecular systems, and polymers is studied worldwide. This book presents a unified theory of the liquid-glass transition on the basis of the two band model from statistical quantum field theory associated with the temperature Green’s function method. It is firmly original in its approach and will be of interest to researchers and students specializing in the glass transition across the physical sciences.
Автор: I. David Brown; Kenneth R. Poeppelmeier Название: Bond Valences ISBN: 3642549675 ISBN-13(EAN): 9783642549670 Издательство: Springer Рейтинг: Цена: 36570.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding.
Автор: Helgaker Название: Molecular Electronic-Structure Theory ISBN: 1118531477 ISBN-13(EAN): 9781118531471 Издательство: Wiley Рейтинг: Цена: 11238.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Molecular electronic-structure theory uses quantum mechanics to calculate the energies and wave functions of molecules and their molecular properties. It uses sophisticated mathematics and computers to solved the wave equations. The calculations can be used to find out how the atoms of the molecule are linked together in a molecule.
Автор: Jan C.A. Boeyens; Peter Comba Название: Electronic Structure and Number Theory ISBN: 364243519X ISBN-13(EAN): 9783642435195 Издательство: Springer Рейтинг: Цена: 30039.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding.
Автор: Henry F. Schaefer Название: Methods of Electronic Structure Theory ISBN: 1475708890 ISBN-13(EAN): 9781475708899 Издательство: Springer Рейтинг: Цена: 14365.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: , without recourse to experimental data. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Introduction . . . . . . . . . . . . . . . . 1 1. Slater Functions and the Hydrogen Moleeule 1 1. Gaussian Functions and the Hydrogen Atom 3 2. Valence States of the First Row Atoms 6 7 2.
Описание: lhe subject of Valence Fluctuations has kept itself alive ard active as it has provided many shocks ard suprises particularly among the Ce- ard U-based intermetallies.
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