Download or read book Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods written by G.H. Wagniere and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 114 pages. Available in PDF, EPUB and Kindle. Book excerpt: These notes summarize in part lectures held regularly at the University of Zurich and, in the Summer of 1974, at the Semi nario Latinoamericano de QUimica Cuantica in Mexico. I am grateful to those who have encouraged me to publish these lec tures or have contributed to them by their suggestions. In particular, I wish to thank Professor J. Keller of the Univer sidad Nacional Autonoma in Mexico, Professor H. Labhart and Professor H. Fischer of the University of Zurich, as well as my former students Dr. J. Kuhn, Dr. W. Hug and Dr. R. Geiger. The aim of these notes is to provtde a summary and concise introduction to elementary molecular orbital theory, with an emphasis on semiempirical methods. Within the last decade the development and refinement of ab initio computations has tended to overshadow the usefulness of semiempirical methods. However, both approaches have their justification. Ab initio methods are designed for accurate predictions, at the expense of greater computational labor. The aim of semiempirical methods mainly lies in a semiquantitative classification of electronic pro perties and in the search for regularities within given classes of larger molecules. The reader is supposed to have had some previous basic instruc tion in quantum mechanics, such as is now offered in many uni versities to chemists in their third or fourth year of study. The bibliography should encourage the reader to consult other texts, in particular also selected publications in scientific journals.
Download or read book Introduction to elementary molecular orbital theory and to semiempirical methods written by Georges Henry Wagnière and published by . This book was released on 1976 with total page 109 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book INTRODUCTION TO ELEMENTARY MOLECULAR ORBITAL THEORY AND TO SEMIEMPIRICAL METHODS Volume 1 of Lecture Notes in Chemistry written by GH. WAGNIERE and published by . This book was released on 1976 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Introduction to Theoretical Organic Chemistry and Molecular Modeling written by William Burton Smith and published by Wiley-VCH. This book was released on 1996 with total page 192 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction for students and practicing organic chemists, using the Huckel molecular orbital theory as a pedagogical means to explain modern theoretical methods and introduce more advanced techniques in PMO and FMO theory, molecular mechanics, semiempirical methods, and ab initio and density functional methods. Outlines the scope and limitations of several computational programs and offers specific examples of input and output. Contains chapter problems. Annotation copyright by Book News, Inc., Portland, OR
Download or read book Molecular Orbitals and their Energies Studied by the Semiempirical HAM Method written by Einar Lindholm and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt: This treatment of molecular and atomic physics is primarily meant as a textbook. It is intended for both chemists and physicists. ·It can be read without much knowledge of quantum mechanics or mathematics, since all such details are explained-. It has developed through a series of lectures at the Royal Institute of Technology. The content is to about 50 % theoretical and to 50 % experimental. The reason why the authors, who are experimentalists, went into theory is the following. When we during the beginning of the 1970's measured photo electron spectra of organic molecules, it appeared to be impossible to understand them by use of available theoretical calculations. To handle hydrocarbons we ( together with C. Fridh ) constructed in 1972 a purely empirical procedure, SPINDO [1] which has proved to be useful, but the extension to molecules with hetero atoms appeared to be difficult. One of us ( L.A.) proposed then another purely ~~E!E!~~! EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept. The self-repulsion was compensated by a term "-1". The §~~2~~_~ff2E~, HAM/2 [2] , started from the total energy E:. of the molecule. The atomic parts of L used the Slater shielding constants, and the bond parts of E. were taken from SPINDO. The Fock matrix elements Fpv were then obtained from E in a conventional way.
Download or read book Hypervirial Theorems written by Francisco M. Fernandez and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book GRMS or Graphical Representation of Model Spaces written by Wlodzislaw Duch and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 197 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of these notes is to give some simple tools and pictures to physicists and ' chemists working on the many-body problem. Abstract thinking and seeing have much in common - we say "I see" meaning "I understand" , for example. Most of us prefer to have a picture of an abstract object. The remarkable popularity of the Feynman diagrams, and other diagrammatic approaches to many-body problem derived thereof, may be partially due to this preference. Yet, paradoxically, the concept of a linear space, as fundamental to quantum physics as it is, has never been cast in a graphical form. We know that is a high-order contribution to a two-particle scattering process (this one invented by Cvitanovic(1984)) corresponding to a complicated matrix element. The lines in such diagrams are labeled by indices of single-particle states. When things get complicated at this level it should be good to take a global view from the perspective of the whole many-particle space. But how to visualize the space of all many-particle states ? Methods of such visualization or graphical representation of the ,spaces of interest to physicists and chemists are the main topic of this work.
Download or read book Time Dependent Reactivity of Species in Condensed Media written by Andrzej Plonka and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt: These notes on the use of one particular form of the time-dependent rate constant to describe the reaction patterns in condensed media have been put together primarily to encourage chemists to try and accept this new way of experimental data treatment. A number of applications is shown and interpretative aspects are discussed. Emphasized are the problems that need to be currently solved. Some of them are also of current interest in condensed phase physics from which the chemical kinetics benefits a great deal. It was inevitable that the choice of subject matter from both rapidly expanding fields and its form of pre sentation reflect to some extent the author's own interests and some important topics are treated briefly or even omitted. Fully recognizing this, I would like to acknowledge with gratitude the contributions to the subject of all my coworkers in the Laboratories of Lodz, Detroit Mi, MUlheim/Ruhr, and Houston Tx, and of those who helped me in preparing this text. Dr. Wlodzi~ierz Lefik and my son WojciecQ recalculated most of the experimental results, Mrs. Aleksandra Karczewska redrew all the figures. Special thanks go to my wife Ewa for her invaluable assistance in all works and for the final form of the text. AP Lodz, February 1986 CONTENTS 1. Introduction 1 2. Reaction kinetics of species trapped in glassy matrices 6 Excess electrons (6): Post-irradiated decay (6). Spectral relaxation (11). Photostimulated decay (15). Photostimu lated conversion into trapped hydrogen atoms (17). Radio luminescence kinetics (21).
Download or read book Electrochemistry on Liquid Liquid Interfaces written by Petr Vanysek and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 111 pages. Available in PDF, EPUB and Kindle. Book excerpt: A charge transfer across the interface between two immiscible liquid media has an important role both in nature and in man-designed applications. Ion transfer across the biological membranes, behavior of ion-selective electrodes with liquid membranes and similar sensors, extraction processes, phase transfer catalysis and applications in electroanalytical chemistry can serve as examples. Present interest in the interface between two immiscible electrolytes (liquid liquid or L/L interface) was originated by Koryta's idea (Koryta, Vanysek and Brezina 1976) that the interface between immiscible liquids could serve as a simple model for one half of a biological membrane in the contact with the surrounding electrolyte. It was also Koryta who started using the acronym ITIES (Interface between Two Immiscible Electrolyte Solutions) which generally encompasses all the phenomena discussed in this book. Physiological and electrochemical investigations have certainly well established tradition. In his classic experiments with frog thighs Luigi Galvani discovered in 1791 relationship between electricity and nerves and muscles. As outlined by Koryta and Stullk (1983) in the introduction to their book, the study of electrophysiological phenomena did not progress much for several decades and only a few experiments were performed. For instance M. Faraday (Williams, 1965) studied the electricity produced by an electric fish and Du Bois-Reymond (1848) suggested that the surface of biological formations have properties similar to the electrode of a galvanic cell. However, the properties of biological membrane could not be explained before the first concept of electrochemistry was postulated.
Download or read book Hartree Fock Ab Initio Treatment of Crystalline Systems written by Cesare Pisani and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in:fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry. Appendices A, B, and C contain various standard expressions, formulae, and definitions that may be useful for reference purposes; appendix D is intended to facilitate the interpretations of symbols, conventions, and acronyms that occur in the book. Thanks are due to all those who have contributed to the implementation and test of the CRYSTAL program, especially to V.R. Saunders and M. Causal, and to F. Ricca, E. Ferrero, R. Or lando, E. Ermondi, G. Angonoa, P. Dellarole, G. Baracco.
Download or read book Light Absorption of Organic Colorants written by J. Fabian and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt: Although studies on synthetic dyes have been performed for more than 100 years, their detailed elucidation requires further extensive research. The discovery of novel high polymers, the necessity of supplying a whole range of shades and increasing require ments for dyestuffs of high fastness properties give rise to a permanent search for new dyes. Extensive investigations on dyes were also occasioned by various applications in the field of spectral sensitization and of staining of biological specimens. Another more recent development concerns the lasing properties of some organic dyes. Most of the progress, however, was only achieved by time-consuming, purely empirical approaches and theoretical understanding of the dye properties is only at its very beginnings. The color is the sine qua non of every dye. For this reason organic chemists and color chemists have looked for relations between the "color and constitution" of dye molecules for a long time. This knowlege as a whole is known as "theory of color". The classic theory of color was established abou t 100 years ago by Witt and was signi ficantly extended 50 years later by W. Konig.
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.
Download or read book Synthon Model of Organic Chemistry and Synthesis Design written by Jaroslav Koca and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: One of the most interesting fields of mathematically oriented chemical research is the so-called computer-assisted organic synthesis design. These lecture notes elaborate the mathematical model of organic chemistry, which offers formal concepts for unambiguous description of computer algorithms for organic synthesis design including retrosynthesis and reaction mechanisms. All definitions and theorems are supplemented by many illustrative examples. The model is closely related to the course of thinking of organic chemists. These notes will be useful for all theoretically oriented organic chemists who are interested in mathematical modelling of organic chemistry and computer-assisted organic synthesis design.
Download or read book Qualitative Valence Bond Descriptions of Electron Rich Molecules Pauling 3 Electron Bonds and Increased Valence Theory written by R. D. Harcourt and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 275 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides qualitative molecular orbital and valence-bond descriptions of the electronic structures for electron-rich molecules, with strong emphasis given to the valence-bond approach. Electron-rich molecules form an extremely large class of molecules, and the results of quantum mechanical studies from different laboratories indicate that qualitative valence-bond descriptions for many of these molecules are incomplete in so far as they usually omit "long-bond" Lewis structures from elementary descriptions of bonding. For example, the usual representation for the electronic structure of the ground-state for 03 involves resonance between the (+1 o and Until standard Lewis structures ~ ~ (-I . b:'" ~d· . . . . , recently, any contribution to resonance of the "long-bond" (or spin-paired o •• / •• ,. . has been largely ignored. diradica~ Lewis structure However, it :0 . 0. . e-. . . . . ______ " has now been calculated to be a very important structure. For the ground-states of numerous other systems, calculations also indicate that "long-bond" structures are more important than is usually supposed, and therefore they should frequently be included in qualitative valence-bond descriptions of electronic structure. The book describes how this may be done, and some of the resulting consequences for the interpretation of the electronic structure, bond properties and reactivities of various electron-rich molecules. When appropriate, molecular orbital and valence bond descriptions of bonding are compared, and relationships that exist between them are derived.
Download or read book Catalog of Copyright Entries Third Series written by Library of Congress. Copyright Office and published by Copyright Office, Library of Congress. This book was released on 1978 with total page 1686 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Perspectives in Theoretical Stereochemistry written by I. Ugi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 270 pages. Available in PDF, EPUB and Kindle. Book excerpt: Stereochemistry is the part of chemistry that relates observable prop erties of chemical compounds to the structure of their molecules, i. e. the relative spatial arrangement of their constituent atoms. In classical stereochemistry, the spatial arrangements relevant for interpreting and predicting a given chemical property are customarily described by geometric features/ symmetries in some suitably chosen rigid model of the molecule The solution of stereochemical problems involving single molecular species is the danain of the geometry based approaches, such as the methods of classical stereochemistry, molecular mechanics and quantum chemistry. The molecules of a pure chemical compound form generally an ensemble of molecular individuals that differ in geometry and energy. Thus it is generally impossible to represent a chemical compund adequately by the geo metry of a rigid molecular model. In modern stereochemistry it is often necessary to analyze molecular relation within ensembles and families of stereoisomers and permutation isomers, including molecules whose geometric features are changing with time. Accordingly, there is definitely a need for new types of ideas, concepts, theories and techniques that are usable beyond the scope of customary methodology. This is why the present text was written.
Download or read book Potential Energy Functions in Conformational Analysis written by Kjeld Rasmussen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 241 pages. Available in PDF, EPUB and Kindle. Book excerpt: I get by with a little help from my friends The Beatles: Sgt. Pepper This book should have been in Danish. Any decent person must be able to express himself in his mother's tongue, also when expounding scientific ideas and results. Had I stuck to this ideal, the book would have been read by very few people, and, indeed, appreciated by even fewer. Having it publ ished in English gives me a chance to fulfill one ambition: to be read and judged by the international scientific community. Another reason is that the majority of my professional friends are regrettably unread in Danish, just as I am in Hebrew, Finnish and even Italian. I want to deprive them of the most obvious excuse for not reading my opus. Like a man I admired, I will first of all thank my wife. In his autobiography, Meir Weisgal, then President of the Weizmann Insti tute of SCience, wrote about his wife: "In addition to her natural endowments - which are considerable - she was a more than competent part-tim~ secretary." He wrote on, and so shall I. The book has been edited by my wife. So if the reader finds the layout pleasant as, in actual fact, I myself do, Birgit is to be praised. If there are blemishes, I am to be blamed for not having caught them.
