Electronic Structure and Number Theory, Jan C.A. Boeyens; Peter Comba

Автор: Helgaker
Название: Molecular Electronic-Structure Theory
ISBN: 1118531477 ISBN-13(EAN): 9781118531471
Издательство: Wiley
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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: Shuai
Название: Theory of Charge Transport in Carbon Electronic Materials
ISBN: 3642250750 ISBN-13(EAN): 9783642250750
Издательство: Springer
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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.

Автор: Henry Schaefer
Название: Applications of Electronic Structure Theory
ISBN: 1468485431 ISBN-13(EAN): 9781468485431
Издательство: Springer
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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
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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.

Автор: Henry F. Schaefer
Название: Methods of Electronic Structure Theory
ISBN: 1475708890 ISBN-13(EAN): 9781475708899
Издательство: Springer
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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
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Автор: Vladimir A. Gubanov; Alexandr I. Liechtenstein; An
Название: Magnetism and the Electronic Structure of Crystals
ISBN: 3642844138 ISBN-13(EAN): 9783642844133
Издательство: Springer
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Автор: Gerald Segal
Название: Semiempirical Methods of Electronic Structure Calculation
ISBN: 1468425587 ISBN-13(EAN): 9781468425581
Издательство: Springer
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Описание: The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater- type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment.

Автор: K.D. Sen
Название: Electronic Structure of Quantum Confined Atoms and Molecules
ISBN: 3319099817 ISBN-13(EAN): 9783319099811
Издательство: Springer
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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.

Автор: Juan J. Novoa; Manuel F. Ruiz L?pez
Название: 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)
ISBN: 3662525062 ISBN-13(EAN): 9783662525067
Издательство: Springer
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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.