[PDF] The Role Of Degenerate States In Chemistry eBook

Author : Michael Baer
Publisher : John Wiley & Sons
Page : 837 pages
File Size : 49,24 MB
Release : 2002-08-22
Category : Science
ISBN : 0471438170

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Edited by Nobel Prize-winner Ilya Prigogine and renowned authority Stuart A. Rice, the Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest. This stand-alone, special topics volume, edited by Gert D. Billing of the University of Copenhagen and Michael Baer of the Soreq Nuclear Research Center in Yavne, Israel, reports recent advances on the role of degenerate states in chemistry. Volume 124 collects innovative papers on "Complex States of Simple Molecular Systems," "Electron Nuclear Dynamics," "Conical Intersections and the Spin-Orbit Interaction," and many more related topics. Advances in Chemical Physics remains the premier venue for presentations of new findings in its field.

Author : Michael Baer
Publisher : John Wiley & Sons
Page : 824 pages
File Size : 40,86 MB
Release : 2003-04-14
Category : Science
ISBN : 0471461512

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Edited by Nobel Prize-winner Ilya Prigogine and renowned authority Stuart A. Rice, the Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest. This stand-alone, special topics volume, edited by Gert D. Billing of the University of Copenhagen and Michael Baer of the Soreq Nuclear Research Center in Yavne, Israel, reports recent advances on the role of degenerate states in chemistry. Volume 124 collects innovative papers on "Complex States of Simple Molecular Systems," "Electron Nuclear Dynamics," "Conical Intersections and the Spin-Orbit Interaction," and many more related topics. Advances in Chemical Physics remains the premier venue for presentations of new findings in its field.

Author : Michael Baer
Publisher : Wiley-Interscience
Page : 0 pages
File Size : 45,31 MB
Release : 2002-08-22
Category : Science
ISBN : 9780471438175

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Edited by Nobel Prize-winner Ilya Prigogine and renowned authority Stuart A. Rice, the Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest. This stand-alone, special topics volume, edited by Gert D. Billing of the University of Copenhagen and Michael Baer of the Soreq Nuclear Research Center in Yavne, Israel, reports recent advances on the role of degenerate states in chemistry. Volume 124 collects innovative papers on "Complex States of Simple Molecular Systems," "Electron Nuclear Dynamics," "Conical Intersections and the Spin-Orbit Interaction," and many more related topics. Advances in Chemical Physics remains the premier venue for presentations of new findings in its field.

Author : Michael Baer
Publisher : John Wiley & Sons
Page : 254 pages
File Size : 48,65 MB
Release : 2006-03-31
Category : Science
ISBN : 0471780073

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INTRODUCING A POWERFUL APPROACH TO DEVELOPING RELIABLE QUANTUM MECHANICAL TREATMENTS OF A LARGE VARIETY OF PROCESSES IN MOLECULAR SYSTEMS. The Born-Oppenheimer approximation has been fundamental to calculation in molecular spectroscopy and molecular dynamics since the early days of quantum mechanics. This is despite well-established fact that it is often not valid due to conical intersections that give rise to strong nonadiabatic effects caused by singular nonadiabatic coupling terms (NACTs). In Beyond Born-Oppenheimer, Michael Baer, a leading authority on molecular scattering theory and electronic nonadiabatic processes, addresses this deficiency and introduces a rigorous approach--diabatization--for eliminating troublesome NACTs and deriving well-converged equations to treat the interactions within and between molecules. Concentrating on both the practical and theoretical aspects of electronic nonadiabatic transitions in molecules, Professor Baer uses a simple mathematical language to rigorously eliminate the singular NACTs and enable reliable calculations of spectroscopic and dynamical cross sections. He presents models of varying complexity to illustrate the validity of the theory and explores the significance of the study of NACTs and the relationship between molecular physics and other fields in physics, particularly electrodynamics. The first book of its king Beyond Born-Oppenheimer: * Presents a detailed mathematical framework to treat electronic NACTs and their conical intersections * Describes the Born-Oppenheimer treatment, including the concepts of adiabatic and diabatic frameworks * Introduces a field-theoretical approach to calculating NACTs, which offers an alternative to time-consuming ab initio procedures * Discusses various approximations for treating a large system of diabatic Schrödinger equations * Presents numerous exercises with solutions to further clarify the material being discussed Beyond Born-Oppenheimer is required reading for physicists, physical chemists, and all researchers involved in the quantum mechanical study of molecular systems.

Author : Antonio Laganà
Publisher : Springer Science & Business Media
Page : 498 pages
File Size : 19,47 MB
Release : 2006-03-28
Category : Science
ISBN : 1402021658

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Proceedings of the NATO Advanced Research Workshop, held in Balatonföldvár, Hungary, 8-12 June 2003

Author : C. Sándorfy
Publisher : Springer Science & Business Media
Page : 540 pages
File Size : 42,46 MB
Release : 2002-07-31
Category : Science
ISBN : 9781402004148

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The aim of this volume is to offer a balanced overview of molecular Rydberg spectroscopy as it has developed over recent decades. Recent evolution has split Rydberg spectroscopy into two apparently distinct fields: the one concerns the low (n=3-5) Rydberg states, the other the very high (typically EMn/EM”150) Rydberg states. The former is aimed at spectral levels where Rydberg, valence-shell, and intermediate-type states interact, with a variety of photochemical consequences. The latter considers states extremely close to the ionization limit, from whereionization is possible with a very slight amount of additional energy. Recently developed techniques make it possible to produce ions in well-defined electronic, vibrational and rotational states, including states resulting from spin-orbit or Jahn-Teller splitting. It is then possible to study the structure and reactions of such state-selected ions as well as those of the corresponding neutral molecules. These techniques amount to badly needed high resolution photoelectron spectroscopy.

Author : Savas Kaya
Publisher : Elsevier
Page : 502 pages
File Size : 17,6 MB
Release : 2023-05-15
Category : Science
ISBN : 0323906281

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The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity.Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work. Compiles a broad range of contemporary methods and approaches for reactivity and structure prediction Highlights the application of chemical reactivity strategies for the investigation of such areas as aromaticity, halogen bonds, and electronic materials Includes discussion of computational tools for exploring molecular spaces from different angles, including interaction energies, quantum similarity, and electron density

Author : Lucjan Piela
Publisher : Elsevier
Page : 1122 pages
File Size : 26,27 MB
Release : 2006-11-28
Category : Science
ISBN : 0080466761

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Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics

Author : Michael D. Kaplan
Publisher : Springer Science & Business Media
Page : 378 pages
File Size : 11,33 MB
Release : 2012-12-06
Category : Science
ISBN : 9401009856

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This book is based mostly on the reports presented at the XVth International lahn-Teller Symposium on Vibronic Interactions in Crystals and Molecules and NATO Advanced Research Workshop Colossal Magnetoresistance and Vibronic Interactions that took place at Boston on August 16-22 of the year 2000. This is the first time the Symposium took place in the USA where recently the giant splash of the attention to the 1 ahn-Teller effect occurred. This tremendous interest to the field all over the world is reflected not only in the numerous publications in many American and European 10urnals, but of the leading scientists from additionally in the Symposium's participation the well known Universities, National Laboratories and industrial companies, which was the largest in the history of the Symposium. The renaissance of the 1ahn-Teller physics is closely related to the three fundamental discoveries in science. The most significant among them is the discovery of high-Tc superconductivity by K. -A. Muller and G. Bednorz, for whom the "1ahn-Teller idea" was the motivation in their search. The result of this search is well known - a wide spectrum of the 1ahn-Teller ion based materials with Tc between 24K and 135K were found. The second discovery is the existence of a new polymorph of carbon - the C60. The microscopic analysis of all physical, chemical and biological properties of the buckyballs is based on 1ahn-Teller type of interactions. The third is colossal magnetoresistance.