Download or read book Beyond Born Oppenheimer written by Michael Baer and published by John Wiley & Sons. This book was released on 2006-03-31 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Methods in Computational Molecular Physics written by Geerd H.F. Diercksen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 367 pages. Available in PDF, EPUB and Kindle. Book excerpt: This NATO Advanced Study Institute was concerned with modern ab initio methods for the determination of the electronic structure of molecules. Recent years have seen considerable progress in computer technology and computer science and these developments have had a very significant influence on computational molecular physics. Progress in computer technology has led to increasingly larger and faster systems as well as powerful minicomputers. Simultaneous research in computer science has explored new methods for the optimal use of these resources. To a large extent develop ments in computer technology, computer science and computational molecular physics have been mutually dependent. The availability of new computational resources, particularly minicomputers and, more recently, vector processors, has stimulat'ed a great deal of research in molecular physics. Well established techniques have been reformulated to make more efficient use of the new computer technology and algorithms which were previously computationally intractable have now been successfully implemented. This research has given a new and exciting insight into molecular structure and molecular processes by enabling smaller systems to be studied in greater detail and larger systems to be studied for the first time.
Download or read book MATHEMATICAL CONCEPTS OF QUANTUM MECHANICS written by STEPHEN J. GUSTAFSON and published by . This book was released on 2020 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The book gives a streamlined introduction to quantum mechanics while describing the basic mathematical structures underpinning this discipline. Starting with an overview of key physical experiments illustrating the origin of the physical foundations, the book proceeds with a description of the basic notions of quantum mechanics and their mathematical content. It then makes its way to topics of current interest, specifically those in which mathematics plays an important role. The more advanced topics presented include: many-body systems, modern perturbation theory, path integrals, the theory of resonances, adiabatic theory, geometrical phases, Aharonov-Bohm effect, density functional theory, open systems, the theory of radiation (non-relativistic quantum electrodynamics), and the renormalization group. With different selections of chapters, the book can serve as a text for an introductory, intermediate, or advanced course in quantum mechanics. Some of the sections could be used for introductions to geometrical methods in Quantum Mechanics, to quantum information theory and to quantum electrodynamics and quantum field theory.
Download or read book Rigorous Atomic and Molecular Physics written by G. Velo and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: One of the goals of mathematical physics is to provide a rigorous derivation of the properties of macroscopic matter starting from Schrodinger's equation. Although at the present time this objective is far from being realized, there has been striking recent progress, and the fourth "Ettore Majorana" International School of Mathematical Physics held at Erice, 1-15 June 1980 with the title Rigorous Atomic and Mqlecular Physics focussed on some of the recent advances. The first of these is the geometric method in the theory of scattering. Quantum mechanical scattering theory is an old and highly cultivated subject, but, until recently, many of its fundamental developments were technically very complicated and conceptually rather obscure. For example, one of the basic properties of a system of N particles moving under the influence of appropriately restricted short-range plus Coulomb forces is asymptotic completeness: the space of states is spanned by the bound states and scattering states. However, the proof of asymp totic. completeness for N bodies was achieved only with physically unsatisfactory restrictions on the nature of the interaction and even for N = 2 required an involved argument rather more subtle than the physical circumstances seemed to warrant. The reader will find in the present volume a very simple and physical proof of asymptotic completeness for N = 2 as well as an outline of the geometrical ideas which are currently being used to attack the problem for N > 2. (See the lectures of Enss.
Download or read book The Schr dinger Equation written by Walter Thirring and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 226 pages. Available in PDF, EPUB and Kindle. Book excerpt: On the occasion of the 50th anniversary of the discovery of the Schrodinger equation a small symposium was organized in Vienna. It had mainly retrospective character, where after an appreciation of Schrodinger's scientific achievements the results were collected which one could extract from his equation. Of course not all the developments which originated in Schrodingers dis coveries could be included. Instead, it was attempted to present a review of the established predictions which follow directly from his equation. Despite the 50 years of its existence there are always new results of this sort being found, especially because the necessary mathe matical methods are being developed and become known to the physicists slowly only now .. I want to take the opportunity here to thank the lecturers for their efforts which they put into their excellent talks and their written versions. With their help this volume should become a useful document on the current mathematical art in the treatment of the Schrodinger equation. Finally it is my pleasant obligation to thank the Bundesministerium fUr Wissenschaft und Forschung and the Kulturamt der Gemeinde Wien for their financial support which made it possible to honor one of the great Austrian scientists.
Download or read book Energy Landscapes written by David Wales and published by Cambridge University Press. This book was released on 2003 with total page 696 pages. Available in PDF, EPUB and Kindle. Book excerpt: A self-contained account of energy landscape theory aimed at graduate students and researchers.
Download or read book Atoms and Molecules written by Mitchel Weissbluth and published by Elsevier. This book was released on 2012-12-02 with total page 730 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atoms and Molecules describes the basic properties of atoms and molecules in terms of group theoretical methods in atomic and molecular physics. The book reviews mathematical concepts related to angular momentum properties, finite and continuous rotation groups, tensor operators, the Wigner-Eckart theorem, vector fields, and vector spherical harmonics. The text also explains quantum mechanics, including symmetry considerations, second quantization, density matrices, time-dependent, and time-independent approximation methods. The book explains atomic structure, particularly the Dirac equation in which its nonrelativistic approximation provides the basis for the derivation of the Hamiltonians for all important interactions, such as spin-orbit, external fields, hyperfine. Along with multielectron atoms, the text discusses multiplet theory, the Hartree-Fock formulation, as well as the electromagnetic radiation fields, their interactions with atoms in first and higher orders. The book explores molecules and complexes, including the Born-Oppenheimer approximation, molecular orbitals, the self-consistent field method, electronic states, vibrational and rotational states, molecular spectra, and the ligand field theory. The book can prove useful for graduate or advanced students and academicians in the field of general and applied physics.
Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2021-02-01 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Progress in Photon Science written by Kaoru Yamanouchi and published by . This book was released on 2019 with total page 518 pages. Available in PDF, EPUB and Kindle. Book excerpt: This second volume of "Progress in Photon Science - Recent Advances" presents the latest achievements made by world-leading researchers in Russia and Japan. Thanks to recent advances in light source technologies; detection techniques for photons, electrons, and charged particles; and imaging technologies, the frontiers of photon science are now being expanding rapidly. Readers will be introduced to the latest research efforts in this rapidly growing research field through topics covering bioimaging and biological photochemistry, atomic and molecular phenomena in laser fields, laser-plasma interaction, advanced spectroscopy, electron scattering in laser fields, photochemistry on novel materials, solid-state spectroscopy, photoexcitation dynamics of nanostructures and clusters, and light propagation.
Download or read book Rydberg States of Atoms and Molecules written by R. F. Stebbings and published by Cambridge University Press. This book was released on 1983-04-29 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: After the development of the tunable laser, experimental studies in Rydberg states of atoms and molecules grew at a remarkable rate. Fundamental questions were resolved, opening doors for more experimental activity and theoretical inquiry. In this comprehensive summary of knowledge of Rydberg states, which was originally published in 1983, Professors Stebbings and Dunning brought together a select collection of experimental and theoretical discussions. Composed of works by the acknowledged leaders in the field, this volume will be of value for anyone with an interest in molecular physics.
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Download or read book Many Body Approach to Electronic Excitations written by Friedhelm Bechstedt and published by Springer. This book was released on 2014-12-01 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: The many-body-theoretical basis and applications of theoretical spectroscopy of condensed matter, e.g. crystals, nanosystems, and molecules are unified in one advanced text for readers from graduate students to active researchers in the field. The theory is developed from first principles including fully the electron-electron interaction and spin interactions. It is based on the many-body perturbation theory, a quantum-field-theoretical description, and Green's functions. The important expressions for ground states as well as electronic single-particle and pair excitations are explained. Based on single-particle and two-particle Green's functions, the Dyson and Bethe-Salpeter equations are derived. They are applied to calculate spectral and response functions. Important spectra are those which can be measured using photoemission/inverse photoemission, optical spectroscopy, and electron energy loss/inelastic X-ray spectroscopy. Important approximations are derived and discussed in the light of selected computational and experimental results. Some numerical implementations available in well-known computer codes are critically discussed. The book is divided into four parts: (i) In the first part the many-electron systems are described in the framework of the quantum-field theory. The electron spin and the spin-orbit interaction are taken into account. Sum rules are derived. (ii) The second part is mainly related to the ground state of electronic systems. The total energy is treated within the density functional theory. The most important approximations for exchange and correlation are delighted. (iii) The third part is essentially devoted to the description of charged electronic excitations such as electrons and holes. Central approximations as Hedin's GW and the T-matrix approximation are discussed.(iv) The fourth part is focused on response functions measured in optical and loss spectroscopies and neutral pair or collective excitations.
Download or read book Mathematical Challenges of Zero Range Physics written by Alessandro Michelangeli and published by Springer Nature. This book was released on 2021-02-04 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since long over the decades there has been a large transversal community of mathematicians grappling with the sophisticated challenges of the rigorous modelling and the spectral and scattering analysis of quantum systems of particles subject to an interaction so much localised to be considered with zero range. Such a community is experiencing fruitful and inspiring exchanges with experimental and theoretical physicists. This volume reflects such spirit, with a diverse range of original contributions by experts, presenting an up-to-date collection of most relevant results and challenging open problems. It has been conceived with the deliberate two-fold purpose of serving as an updated reference for recent results, mathematical tools, and the vast related literature on the one hand, and as a bridge towards several key open problems that will surely form the forthcoming research agenda in this field.
Download or read book Molecular Photophysics and Spectroscopy written by David L Andrews and published by Morgan & Claypool Publishers. This book was released on 2014-09-01 with total page 131 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a fresh, photon‐based description of modern molecular spectroscopy and photophysics, with applications drawn from chemistry, biology, physics and materials science. The concise and detailed approach includes some of the most recent devel
Download or read book Adiabatic Perturbation Theory in Quantum Dynamics written by Stefan Teufel and published by Springer Science & Business Media. This book was released on 2003 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Explicitly Correlated Wave Functions in Chemistry and Physics written by J. Rychlewski and published by Springer Science & Business Media. This book was released on 2003-11-30 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt: Explicitly Correlated Wave Functions in Chemistry and Physics is the first book devoted entirely to explicitly correlated wave functions and their theory and applications in chemistry and molecular and atomic physics. Explicitly correlated wave functions are functions that depend explicitly on interelectronic distance. The book covers a wide range of methods based on explicitly correlated functions written by leaders in the field, including Kutzelnigg, Jeziorski, Szalewicz, Klopper and Noga. The book begins with a chapter on the theory of electron correlation and then the following three chapters describe different types of functions that can be used to solve the electronic Schrödinger equation for atoms and molecules. The book goes on to discuss the effects that go beyond the Born-Oppenheimer approximation, theory of relativistic effects, solution of the Dirac-Colomb equation, and relativistic correction using ECG functions. The last part of the book reviews applications of EC functions to calculate atomic and molecular properties and to study positronic systems, resonance states of atoms and nuclear dynamics of the hydrogen molecular ion.
