Applications of Electronic Structure Theory, Henry Schaefer
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: 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.
Автор: J. R. Larson; N. D. Epiotis; H. L. Eaton Название: Unified Valence Bond Theory of Electronic Structure ISBN: 3540114912 ISBN-13(EAN): 9783540114918 Издательство: Springer Рейтинг: Цена: 12577.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
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.
Описание: This substantially revised and expanded new edition of the bestselling textbook, addresses the difficulties that can arise with the mathematics that underpins the study of symmetry, and acknowledges that group theory can be a complex concept for students to grasp.
Автор: Shuai Название: Theory of Charge Transport in Carbon Electronic Materials ISBN: 3642250750 ISBN-13(EAN): 9783642250750 Издательство: Springer Рейтинг: Цена: 7182.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Mechanism of charge transport in organic solids has been an issue of intensive interests and debates for over 50 years, not only because of the applications in printing electronics, but also because of the great challenges in understanding the electronic processes in complex systems. With the fast developments of both electronic structure theory and the computational technology, the dream of predicting the charge mobility is now gradually becoming a reality. This volume describes recent progresses in Prof. Shuai’s group in developing computational tools to assess the intrinsic carrier mobility for organic and carbon materials at the first-principles level. According to the electron-phonon coupling strength, the charge transport mechanism is classified into three different categories, namely, the localized hopping model, the extended band model, and the polaron model. For each of them, a corresponding theoretical approach is developed and implemented into typical examples.
Описание: This new volume in the series Physics and Chemistry of Materials with Layered Structures satisfies the need for a comprehensive review of the progress made in the decade 1972-1982 in the field of the electronic properties of layer compounds.
Автор: Arthur F. Diaz; Masao Kaneko; Johan G. Kloosterboe Название: Electronic Applications ISBN: 3662151200 ISBN-13(EAN): 9783662151204 Издательство: Springer Рейтинг: Цена: 6986.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.
Описание: This volume collects research findings presented at the 8th Edition of the Electronic Structure: Principles and Applications (ESPA-2012) International Conference, held in Barcelona, Spain on June 26-29, 2012.
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.
