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Author: Tatsuhisa Kato Publisher: Springer Nature ISBN: 9811617961 Category : Science Languages : en Pages : 122
Book Description
This book introduces vibronic coupling density and vibronic coupling constant analyses as a way to understand molecular structure and chemical reactions. After quantum study, the behavior of electrons circulating around nuclei led to the principal concept that underlies all explanations in chemistry. Many textbooks have given plausible explanations to clarify molecular structure—for example, the bond elongation of ethylene under anionization and the nonplanar structure of ammonia. Frontier molecular orbital concepts were proposed to visualize the path of chemical reactions, and conventional explanations gave students a familiarity with molecular structures in terms of the electronic state. By contrast, this book offers a more rational and more convincing path to understanding. It starts from the ab initio molecular Hamiltonian and provides systematic, rational approaches to comprehend chemical phenomena. In this way, the book leads the reader to a grasp of the quantitative evaluation of the force applied under the molecular deformation process. As well, guidelines are offered for integrating the traditional “hand-waving” approach of chemistry with more rational and general VCD and VCC alternatives along with the outlook for newly functionalized chemical systems.
Author: Tatsuhisa Kato Publisher: Springer Nature ISBN: 9811617961 Category : Science Languages : en Pages : 122
Book Description
This book introduces vibronic coupling density and vibronic coupling constant analyses as a way to understand molecular structure and chemical reactions. After quantum study, the behavior of electrons circulating around nuclei led to the principal concept that underlies all explanations in chemistry. Many textbooks have given plausible explanations to clarify molecular structure—for example, the bond elongation of ethylene under anionization and the nonplanar structure of ammonia. Frontier molecular orbital concepts were proposed to visualize the path of chemical reactions, and conventional explanations gave students a familiarity with molecular structures in terms of the electronic state. By contrast, this book offers a more rational and more convincing path to understanding. It starts from the ab initio molecular Hamiltonian and provides systematic, rational approaches to comprehend chemical phenomena. In this way, the book leads the reader to a grasp of the quantitative evaluation of the force applied under the molecular deformation process. As well, guidelines are offered for integrating the traditional “hand-waving” approach of chemistry with more rational and general VCD and VCC alternatives along with the outlook for newly functionalized chemical systems.
Author: Tatsuhisa Kato Publisher: Springer ISBN: 9789811617959 Category : Science Languages : en Pages : 113
Book Description
This book introduces vibronic coupling density and vibronic coupling constant analyses as a way to understand molecular structure and chemical reactions. After quantum study, the behavior of electrons circulating around nuclei led to the principal concept that underlies all explanations in chemistry. Many textbooks have given plausible explanations to clarify molecular structure—for example, the bond elongation of ethylene under anionization and the nonplanar structure of ammonia. Frontier molecular orbital concepts were proposed to visualize the path of chemical reactions, and conventional explanations gave students a familiarity with molecular structures in terms of the electronic state. By contrast, this book offers a more rational and more convincing path to understanding. It starts from the ab initio molecular Hamiltonian and provides systematic, rational approaches to comprehend chemical phenomena. In this way, the book leads the reader to a grasp of the quantitative evaluation of the force applied under the molecular deformation process. As well, guidelines are offered for integrating the traditional “hand-waving” approach of chemistry with more rational and general VCD and VCC alternatives along with the outlook for newly functionalized chemical systems.
Author: Horst Köppel Publisher: Springer Science & Business Media ISBN: 3642034322 Category : Science Languages : en Pages : 912
Book Description
The Jahn-Teller effect continues to be a paradigm for structural instabilities and molecular dynamical processes. This volume provides a survey of the current Jahn-Teller interactions at the interface of quantum chemistry and condensed matter physics.
Author: Isaac B. Bersuker Publisher: Springer Science & Business Media ISBN: 3642834795 Category : Science Languages : en Pages : 434
Book Description
Vibronic interaction effects constitute a new field of investigation in the physics and chemistry of molecules and crystals that combines all the phenomena and laws originating from the mixing of different electronic states by nuclear displacements. This field is based on a new concept which goes beyond the separate descriptions of electronic and nuclear motions in the adiabatic approximation. Publications on this topic often appear under the title of the lahn-Thller effect, although the area of application of the new approach is much wider: the term vibronic interaction seems to be more appropriate to the field as a whole. The present understanding of the subject was reached only recently, during the last quarter of a century. As a result of intensive development of the theory and experiment, it was shown that the nonadiabatic mixing of close-in-energy elec tronic states under nuclear displacements and the back influence of the modified electronic structure on the nuclear dynamics result in a series of new effects in the properties of molecules and crystals. The applications of the theory of vibronic in of spectroscopy [including visible, ultraviolet, in teractions cover the full range frared, Raman, EPR, NMR, nuclear quadrupole resonance (NQR), nuclear gam ma resonance (NOR), photoelectron and x-ray spectroscopy], polarizability and magnetic susceptibility, scattering phenomena, ideal and impurity crystal physics and chemistry (including structural as well as ferroelectric phase transitions), stereochemistry and instability of molecular (including biological) systems, mechanisms of chemical reactions and catalysis.
Author: Mihail Atanasov Publisher: Springer Science & Business Media ISBN: 9400723849 Category : Science Languages : en Pages : 451
Book Description
The concepts of the Jahn-Teller effect and vibronic coupling are being applied to more and more systems in both chemistry and physics. Aspects of structural chemistry such as the distortion of the nuclear framework to a lower-symmetry conformation have received an increasing attention, as well as the dynamics on the coupled potential energy surfaces. The Jahn-Teller intersections are now recognized as prototype cases of conical intersections where the nuclear motion is known to be inherently nonadiabatic in nature and interchanges freely between the different potential energy surfaces. In the condensed phase especially, the significance of the Jahn-Teller effect has been increasingly appreciated, following the discovery of superconductivity in the fullerides and of very large ("colossal") magnetoresistance in the manganite perovskites. Indeed, these materials are particularly challenging since the Jahn-Teller interaction competes with electronic correlation effects. Vibronic Interactions and the Jahn-Teller Effect: Theory and Applications provides an in-depth discussion of the Jahn-Teller effect and vibronic interactions as reflected by the contributions presented at the XX International Conference on the Jahn-Teller effect, Fribourg, Switzerland, 2010. The following topics have been treated in a clear and concise way: • Complex topologies of Jahn-Teller effect and conical intersections • Multi-state vibronic interactions on strongly coupled potential energy surfaces • Interplay of vibronic and spin-orbit coupling • Strain in Jahn-Teller systems and cooperative Jahn-Teller effect • Orbital ordering and its relation to ferromagnetism, ferroelectricity and molecular magnets • The Jahn-Teller effect in icosahedral systems • The Jahn-Teller effect and high temperature superconductivity This book is of interest to a wide audience including academic and industrial theoretical and experimental physicists, chemists, spectroscopists, and crystallographers.
Author: Michael D. Kaplan Publisher: Springer Science & Business Media ISBN: 9401009856 Category : Science Languages : en Pages : 378
Book Description
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.
Author: Colin D. Flint Publisher: Springer Science & Business Media ISBN: 9400910290 Category : Science Languages : en Pages : 388
Book Description
This volume reports the main lectures and seminars given at the NATO Advanced Study Institute on Vibronic Processes in Inorganic Chemistry held at Riva del Sole, Tuscany, Italy between 7th and 18th September 1988. In addition to the about 40 hours of lectures repres ented by this volume, a further fifteen lectures on current research topics were given by the other participants. Many factors contributed to the decision to hold this ASI but the final trigger was given at a meeeting in Padova when Marco Bettinelli, Lorenzo Disipio and Gianluigi Ingletto asked me to recommend a text where the diverse conceptual, spectroscopic and structural consequences of the impossibility of treating the motions of the electrons and nuclei independantly in inorganic compounds were presented. There seemed to be no suitable comprehensive text where the relationship between the relatively simple theoretical ideas and the huge range of their application in inorganic chemistry and physics was developed. The Institute and this text are a contribution to filling this gap. Seventy-nine participants from fifteen countries attended the Institute. Topics raised in the lectures and from the participants own research frequently led to discussions which went on long into the night.
Author: Wolfgang Domcke Publisher: World Scientific ISBN: 9814483753 Category : Science Languages : en Pages : 857
Book Description
It is widely recognized nowadays that conical intersections of molecular potential-energy surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules, photochemistry and chemical kinetics. This invaluable book presents a systematic exposition of the current state of knowledge about conical intersections, which has been elaborated in research papers scattered throughout the chemical physics literature.Section I of the book provides a comprehensive analysis of the electronic-structure aspects of conical intersections. Section II shows the importance of conical intersections in chemical reaction dynamics and gives an overview of the computational techniques employed to describe the dynamics at conical intersections. Finally, Section III deals with the role of conical intersections in the fields of molecular spectroscopy and laser control of chemical reaction dynamics.This book has been selected for coverage in:• CC / Physical, Chemical & Earth Sciences• Chemistry Citation Index(tm)• Index to Scientific Book Contents® (ISBC)
Author: Edward Lim Publisher: Elsevier ISBN: 0323159982 Category : Science Languages : en Pages : 217
Book Description
Excited States, Volume 5 consists of three concise and detailed chapters. These chapters cover the topics of excited-state potential surfaces of polyatomic molecules; vibronic spectroscopy of benzene; and quantum statistical mechanical (QSM) theory for molecular relaxation processes. Chapter 1 discusses excited-state potential surfaces with focus on ab initio calculations. Simple methods of computational schemes are also presented in this chapter. Chapter 2 reviews the excited electronic states of benzene. This chapter also includes the basic theory of benzene electronic excitations and the various types of spectroscopy (absorption, vibrational Raman, and electron-impact). Lastly, Chapter 3 presents a unified QSM theory, phenomenological theory of irreversible thermodynamics, and kinetics. The focus of QSM theory is on the nonlinear domain and is used to construct a nonlinear theory for the relaxation of excited molecules that are electric, vibrating, and rotating. This volume is a good reference for students and researchers studying in the field of chemistry and physics.
Author: Tatsuhisa Kato
Author: Tatsuhisa Kato
Author: Tatsuhisa Kato
Author: Gad Fischer
Author: Horst Köppel
Author: Isaac B. Bersuker
Author: Mihail Atanasov
Author: Michael D. Kaplan
Author: Colin D. Flint
Author: Wolfgang Domcke
Author: Edward Lim