Unified Valence Bond Theory Of Electronic Structure Applications
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Unified Valence Bond Theory Of Electronic Structure
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Author : N. D. Epiotis
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Unified Valence Bond Theory Of Electronic Structure written by N. D. Epiotis and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
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.
Unified Valence Bond Theory Of Electronic Structure Applications
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Author : N. D. Epiotis
language : en
Publisher: Springer
Release Date : 1983
Unified Valence Bond Theory Of Electronic Structure Applications written by N. D. Epiotis and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1983 with Science categories.
Unified Valence Bond Theory Of Electronic Structure
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Author : N. D. Epiotis
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Unified Valence Bond Theory Of Electronic Structure written by N. D. Epiotis and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Unified Valence Bond Theory Of Electronic Structure
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Author : N. D. Epiotis
language : en
Publisher: Springer
Release Date : 1982
Unified Valence Bond Theory Of Electronic Structure written by N. D. Epiotis and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1982 with Molecular orbitals categories.
Unified Valence Bond Theory Of Electronic Structure
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Author : J R Larson
language : en
Publisher:
Release Date : 1982-05-01
Unified Valence Bond Theory Of Electronic Structure written by J R Larson and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1982-05-01 with categories.
Valence Bond Theory
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Author : David Cooper
language : en
Publisher: Elsevier
Release Date : 2002-06-05
Valence Bond Theory written by David Cooper and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-06-05 with Science categories.
Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Importance of TopicThe last decade has seen significant advances in methodology and a vast increase in the range of applications, with many new researchers entering the field.Why This TitleValence Bond Theory succeeds in presenting a comprehensive selection of contributions from leading valence bond (VB) theory researchers throughout the world. It focuses on the vast increase in the range of applications of methodology based on VB theory during the last decade and especially emphasizes recent advances.
Research In Atomic Structure
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Author : S. Fraga
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Research In Atomic Structure written by S. Fraga and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Impressive advances have been made in the study of atomic structures, at both the experimental and theoretical levels. And yet, the scarcity of information on atomic energy levels is evident At the same time there exists a need for data, because of the developments in such diverse fields as astrophysics and plasma and laser research, all of them of fundamental importance as well as practical impact. This project of research in atomic structure, consisting of three components (formulation, computer program, and numerical results), constitutes a basic and comprehensive work with a variety of uses. In its most practical application, it will yield a rather accurate prediction of the energy levels of any atomic system, of use per se or in the interpretation and confirmation of experimental results. On the other hand, it will also be of use in the comparative study of the appropriateness of the various levels of approximation and as a point of reference.
Computer Simulations Of Protein Structures And Interactions
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Author : Serafin Fraga
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-17
Computer Simulations Of Protein Structures And Interactions written by Serafin Fraga and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-04-17 with Science categories.
Protein engineering endeavors to design new peptides and proteins or to change the structural and/or functional characteristics of existing ones for specific purposes, opening the way for the development of new drugs. This work develops in a comprehensive way the theoretical formulation for the methods used in computer-assisted modeling and predictions, starting from the basic concepts and proceeding to the more sophisticated methods, such as Monte Carlo and molecular dynamics. An evaluation of the approximations inherent to the simulations will allow the reader to obtain a perspective of the possible deficiencies and difficulties and approach the task with realistic expectations. Examples from the authors laboratories, as well as from the literature provide useful information.
Atoms Chemical Bonds And Bond Dissociation Energies
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Author : Sandor Fliszar
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09
Atoms Chemical Bonds And Bond Dissociation Energies written by Sandor Fliszar and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-09 with Science categories.
Chemical bonds, their intrinsic energies in ground-state molecules and the energies required for their actual cleavage are the subject of this book. The theory, modelled after a description of valence electrons in isolated atoms, explains how intrinsic bond energies depend on the amount of electronic charge carried by the bond-forming atoms. It also explains how bond dissociation depends on these charges. While this theory vividly explains thermochemical stability, future research could benefit from a better understanding of bond dissociation: if we learn how the environment of a molecule affects its charges, we also learn how it modifies bond dissociation in that molecule. This essay is aimed at theoretical and physical-organic chemists who are looking for new perspectives to old problems.
Overlap Determinant Method In The Theory Of Pericyclic Reactions
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Author : Robert Ponec
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Overlap Determinant Method In The Theory Of Pericyclic Reactions written by Robert Ponec and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
The author summarizes the development and the applications of overlap determinant method in various fields of pericyclic reactivity. The greatest advantage of this new method lies in its remarkable simplicity and flexibility owing to which it opens an interesting possibility of the systematic investigation of important mechanistic problems of pericyclic reactivity which were so far beyond the scope of other existing techniques.