Unified Valence Bond Theory Of Electronic Structure Applications

Author : N. D. Epiotis
Publisher : Springer Science & Business Media
ISBN 13 : 3642932398
Total Pages : 598 pages
Book Rating : 4.97/5 ( download)

DOWNLOAD NOW!

Download or read book Unified Valence Bond Theory of Electronic Structure written by N. D. Epiotis and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 598 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : N. D. Epiotis
Publisher : Springer Science & Business Media
ISBN 13 : 3642932134
Total Pages : 314 pages
Book Rating : 4.37/5 ( download)

DOWNLOAD NOW!

Download or read book Unified Valence Bond Theory of Electronic Structure written by N. D. Epiotis and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : N. D. Epiotis
Publisher : Springer
ISBN 13 :
Total Pages : 606 pages
Book Rating : 4.55/5 ( download)

DOWNLOAD NOW!

Download or read book Unified Valence Bond Theory of Electronic Structure Applications written by N. D. Epiotis and published by Springer. This book was released on 1983 with total page 606 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : J R Larson
Publisher :
ISBN 13 : 9783642932144
Total Pages : 322 pages
Book Rating : 4.42/5 ( download)

DOWNLOAD NOW!

Download or read book Unified Valence Bond Theory of Electronic Structure written by J R Larson and published by . This book was released on 1982-05-01 with total page 322 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : N. D. Epiotis
Publisher : Springer
ISBN 13 : 9780387114910
Total Pages : 0 pages
Book Rating : 4.12/5 ( download)

DOWNLOAD NOW!

Download or read book Unified Valence Bond Theory of Electronic Structure written by N. D. Epiotis and published by Springer. This book was released on 1982 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : David Cooper
Publisher : Elsevier
ISBN 13 : 0080543499
Total Pages : 837 pages
Book Rating : 4.99/5 ( download)

DOWNLOAD NOW!

Download or read book Valence Bond Theory written by David Cooper and published by Elsevier. This book was released on 2002-06-05 with total page 837 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : S. Fraga
Publisher : Springer Science & Business Media
ISBN 13 : 364293532X
Total Pages : 143 pages
Book Rating : 4.29/5 ( download)

DOWNLOAD NOW!

Download or read book Research in Atomic Structure written by S. Fraga and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Sandor Fliszar
Publisher : Springer Science & Business Media
ISBN 13 : 3642514928
Total Pages : 182 pages
Book Rating : 4.20/5 ( download)

DOWNLOAD NOW!

Download or read book Atoms, Chemical Bonds and Bond Dissociation Energies written by Sandor Fliszar and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 182 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Robert Ponec
Publisher : Springer Science & Business Media
ISBN 13 : 3642468179
Total Pages : 135 pages
Book Rating : 4.79/5 ( download)

DOWNLOAD NOW!

Download or read book Overlap Determinant Method in the Theory of Pericyclic Reactions written by Robert Ponec and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 135 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Sason S. Shaik
Publisher : John Wiley & Sons
ISBN 13 : 0470037350
Total Pages : 332 pages
Book Rating : 4.55/5 ( download)

DOWNLOAD NOW!

Download or read book A Chemist's Guide to Valence Bond Theory written by Sason S. Shaik and published by John Wiley & Sons. This book was released on 2007-12-04 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a guide for performing VB calculations, exercises and answers, and numerous solved problems, this is the premier reference for practitioners and upper-level students.