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Excited States In Quantum Chemistry
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Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González
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.
Author :Cleanthes A. Nicolaides Publisher :Springer Science & Business Media ISBN 13 :940099902X Total Pages :572 pages Book Rating :4.4/5 (9 download)
Book Synopsis Excited States in Quantum Chemistry by : Cleanthes A. Nicolaides
Download or read book Excited States in Quantum Chemistry written by Cleanthes A. Nicolaides and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is undoubtedly true that much of the progress in the quant~m theory of matter is due to the remarkable success of the independent particle model (IPM)--especially in describing ground states. However, the accurate experimental results of the last 10 years or so, on a variety of spectroscopic phenomena and chemical processes which involve the Excited State, and the related failure of the IPM to reproduce accurately--in many cases, even qualitatively--the observed data, have sent to theorists a clear message: There is need to create and/or apply general and useful approaches to the many-electron problem of the excited state which go beyond the IPM, treat electron correlation and relativity and explain or predict all relevant physical or chemical information with consistent accuracy. This book contains articles devoted mainly to some of the most important new developments in Quantum Chemistry concerning the theoretical foundations and the computational implementation of many-body approaches to the quantitative and detailed under standing of the electronic excited states of atoms, molecules and solids. Furthermore, it contains experimental and pheno menological articles on Photoelectron and Auger spectroscopy, Lifetime measurements and Organic Photochemistry. In combination or individually, these articles constitute a good description of some current theoretical and experimental work on the electronic structure and spectroscopy of atoms, molecules, polymers, surfaces, metal oxides and amorphous solids.
Book Synopsis Ideas of Quantum Chemistry by : Lucjan Piela
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
Book Synopsis Localization and Delocalization in Quantum Chemistry by : Odilon Chalvet
Download or read book Localization and Delocalization in Quantum Chemistry written by Odilon Chalvet and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: The second volume of the proceedings of the international seminar devoted to locali· zation and delocalization in quantum chemistry is divided into four parts. The first one is mainly concerned with the localizability of electrons in ionized and exited states. The second part shows how is it possible to take advantage of the localizability of electrons to compute molecular wave-functions. The third part of the book is an homogeneous analysis of the electronic collective excitation and of the motion of excitons in organic solids. The last section is devoted to the study of the role of electron localizability in the chemical reactivity of molecules. Concluding remarks are concerned with a careful analysis of the localizability concept itself in relation with a possible interpretation of the wave-mechanics. PART I ELECTRON LOCALIZATION IN IONIZED AND EXCITED STATES APPLICATIONS OF PAIR DENSITY ANALYSIS R. CONSTANCIEL and L. ESNAULT Centre de Mecanique Ondulatoire Appliquee, Paris, France Abstract. The method of pair density analysis is applied to various kinds of calculations. We examine the influence of the quality of the wavefunction and of the nuclear configuration; the problem of hybridization is discussed, as weIl as the relations between separability and excitation.
Book Synopsis Excited States in Quantum Chemistry by : C a Nicolaides
Download or read book Excited States in Quantum Chemistry written by C a Nicolaides and published by . This book was released on 1978-12-31 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Theoretical Chemistry for Electronic Excited States by : Michael A. Robb
Download or read book Theoretical Chemistry for Electronic Excited States written by Michael A. Robb and published by Royal Society of Chemistry. This book was released on 2018-03-02 with total page 226 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past few decades, experimental excited state chemistry has moved into the femtochemistry era, where time resolution is short enough to resolve nuclear dynamics. Recently, the time resolution has moved into the attosecond domain, where electronic motion can be resolved as well. Theoretical chemistry is becoming an essential partner in such experimental investigations; not only for the interpretation of the results, but also to suggest new experiments. This book provides an integrated approach. The three main facets of excited-state theoretical chemistry; namely, mechanism, which focuses on the shape of the potential surface along the reaction path, multi-state electronic structure methods, and non-adiabatic dynamics, have been brought together into one volume. Theoretical Chemistry for Electronic Excited States is aimed at both theorists and experimentalists, involved in theoretical chemistry, in electronic structure computations and in molecular dynamics. The book is intended to provide both with the knowledge and understanding to discover ways to work together more closely through its unified approach.
Book Synopsis Monte Carlo Methods in Ab Initio Quantum Chemistry by : B L Hammond
Download or read book Monte Carlo Methods in Ab Initio Quantum Chemistry written by B L Hammond and published by World Scientific. This book was released on 1994-03-29 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the basic theory and application of the Monte Carlo method to the electronic structure of atoms and molecules. It assumes no previous knowledge of the subject, only a knowledge of molecular quantum mechanics at the first-year graduate level. A working knowledge of traditional ab initio quantum chemistry is helpful, but not essential. Some distinguishing features of this book are: Clear exposition of the basic theory at a level to facilitate independent study.Discussion of the various versions of the theory: diffusion Monte Carlo, Green's function Monte Carlo, and release node Monte Carlo.Commentary on the important features that distinguish this stochastic approach from ab initio methods. Contents:Introduction to Monte Carlo MethodsVariational MethodsGreen's Function MethodsTreating FermionsVariational Trial FunctionsExcited StatesElectronic PropertiesDerivatives and Finite DifferencesHeavy AtomsAtomic UnitsEvaluating the Trial FunctionSample Diffusion Monte Carlo Program Readership: Chemists and physicists.
Book Synopsis Quantum Chemistry by : Tamás Veszprémi
Download or read book Quantum Chemistry written by Tamás Veszprémi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: `Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.
Book Synopsis Excited States in Quantum Chemistry by : Cleanthes A. Nicolaides
Download or read book Excited States in Quantum Chemistry written by Cleanthes A. Nicolaides and published by . This book was released on 1979 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Localization and Delocalization in Quantum Chemistry by : Odilon Chalvet
Download or read book Localization and Delocalization in Quantum Chemistry written by Odilon Chalvet and published by Springer. This book was released on 1976-06-30 with total page 506 pages. Available in PDF, EPUB and Kindle. Book excerpt: The second volume of the proceedings of the international seminar devoted to locali· zation and delocalization in quantum chemistry is divided into four parts. The first one is mainly concerned with the localizability of electrons in ionized and exited states. The second part shows how is it possible to take advantage of the localizability of electrons to compute molecular wave-functions. The third part of the book is an homogeneous analysis of the electronic collective excitation and of the motion of excitons in organic solids. The last section is devoted to the study of the role of electron localizability in the chemical reactivity of molecules. Concluding remarks are concerned with a careful analysis of the localizability concept itself in relation with a possible interpretation of the wave-mechanics. PART I ELECTRON LOCALIZATION IN IONIZED AND EXCITED STATES APPLICATIONS OF PAIR DENSITY ANALYSIS R. CONSTANCIEL and L. ESNAULT Centre de Mecanique Ondulatoire Appliquee, Paris, France Abstract. The method of pair density analysis is applied to various kinds of calculations. We examine the influence of the quality of the wavefunction and of the nuclear configuration; the problem of hybridization is discussed, as weIl as the relations between separability and excitation.
Book Synopsis Multiconfigurational Quantum Chemistry by : Björn O. Roos
Download or read book Multiconfigurational Quantum Chemistry written by Björn O. Roos and published by John Wiley & Sons. This book was released on 2016-08-03 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.
Book Synopsis State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More by :
Download or read book State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More written by and published by Academic Press. This book was released on 2019-09-07 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology Features detailed reviews written by leading international researchers
Book Synopsis Modern Quantum Chemistry by : Attila Szabo
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 480 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.
Book Synopsis Radiation Induced Molecular Phenomena in Nucleic Acids by : Manoj Shukla
Download or read book Radiation Induced Molecular Phenomena in Nucleic Acids written by Manoj Shukla and published by Springer Science & Business Media. This book was released on 2008-05-08 with total page 677 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive theoretical and experimental analysis of UV-radiation and low energy electron induced phenomena in nucleic acid bases (NABs) and base assemblies are presented in this book. NABs are highly photostable; the absorbed energy is dissipated in the form of ultrafast nonradiative decay. This book highlights the possible mechanisms of these phenomena which is important for all living species and discusses technical challenges in exploration of these processes.
Book Synopsis Principles and Applications of Quantum Chemistry by : V.P. Gupta
Download or read book Principles and Applications of Quantum Chemistry written by V.P. Gupta and published by Academic Press. This book was released on 2015-10-15 with total page 478 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. Simplified mathematical content and derivations for reader understanding Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) Accessible level for students and researchers interested in the use of quantum chemistry tools
Book Synopsis Quantum Chemistry by : Walter Kauzmann
Download or read book Quantum Chemistry written by Walter Kauzmann and published by Elsevier. This book was released on 2013-10-22 with total page 756 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Chemistry: An Introduction provides information pertinent to the fundamental aspects of quantum mechanics. This book presents the theory of partial differentiation equations by using the classical theory of vibrations as a means of developing physical insight into this essential branch of mathematics. Organized into five parts encompassing 16 chapters, this book begins with an overview of how quantum mechanical deductions are made. This text then describes the achievements and limitations of the application of quantum mechanics to chemical problems. Other chapters provide a brief survey of some essential properties of the associated Legendre functions. The final chapter deals with the Franck-Condon principle, which states that transitions tend to occur between vibrational levels of two different electronic states for which either the minimum or maximum values of the internuclear distance in the potential energy diagram occur with the same nuclear configuration. This book is a valuable resource for chemists.
Book Synopsis Chemical Physics and Quantum Chemistry by :
Download or read book Chemical Physics and Quantum Chemistry written by and published by Academic Press. This book was released on 2020-09-18 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. In this volume the readers are presented with an exciting combination of themes. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology Features detailed reviews written by leading international researchers Topics include: New advances in Quantum Chemical Physics; Original theory and a contemporary overview of the field of Theoretical Chemical Physics; State-of-the-Art calculations in Theoretical Chemistry
