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Author: Roman F. Nalewajski Publisher: Springer Science & Business Media ISBN: 3642201792 Category : Science Languages : en Pages : 727
Book Description
The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Author: Roman F. Nalewajski Publisher: Springer Science & Business Media ISBN: 3642201792 Category : Science Languages : en Pages : 727
Book Description
The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Author: Lin Lin Publisher: SIAM ISBN: 1611975808 Category : Mathematics Languages : en Pages : 138
Book Description
Based on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and related fields and has recently received increasing research attention in applied and computational mathematics. This book provides a self-contained, mathematically oriented introduction to the subject and its associated algorithms and analysis. It will help applied mathematics students and researchers with minimal background in physics understand the basics of electronic structure theory and prepare them to conduct research in this area. The book begins with an elementary introduction of quantum mechanics, including the uncertainty principle and the Hartree?Fock theory, which is considered the starting point of modern electronic structure theory. The authors then provide an in-depth discussion of two carefully selected topics that are directly related to several aspects of modern electronic structure calculations: density matrix based algorithms and linear response theory. Chapter 2 introduces the Kohn?Sham density functional theory with a focus on the density matrix based numerical algorithms, and Chapter 3 introduces linear response theory, which provides a unified viewpoint of several important phenomena in physics and numerics. An understanding of these topics will prepare readers for more advanced topics in this field. The book concludes with the random phase approximation to the correlation energy. The book is written for advanced undergraduate and beginning graduate students, specifically those with mathematical backgrounds but without a priori knowledge of quantum mechanics, and can be used for self-study by researchers, instructors, and other scientists. The book can also serve as a starting point to learn about many-body perturbation theory, a topic at the frontier of the study of interacting electrons.
Author: D. R. Yarkony Publisher: World Scientific ISBN: 9812832114 Category : Science Languages : en Pages : 785
Book Description
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Author: Roman F Nalewajski Publisher: Elsevier ISBN: 0080459749 Category : Science Languages : en Pages : 463
Book Description
As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information "distance" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity. The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT), followed by an outline of the main ideas and techniques of IT, including several illustrative applications to molecular systems. Coverage includes information origins of the chemical bond, unbiased definition of molecular fragments, adequate entropic measures of their internal (intra-fragment) and external (inter-fragment) bond-orders and valence-numbers, descriptors of their chemical reactivity, and information criteria of their similarity and independence. Information Theory of Molecular Systems is recommended to graduate students and researchers interested in fresh ideas in the theory of electronic structure and chemical reactivity.·Provides powerful tools for tackling both classical and new problems in the theory of the molecular electronic structure and chemical reactivity·Introduces basic concepts of the modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT)·Outlines main ideas and techniques of Information Theory
Author: Swapan Kumar Ghosh Publisher: CRC Press ISBN: 9780367380311 Category : Languages : en Pages : 0
Book Description
Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, the second book in a two-volume set, focuses on the dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters,this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initioquantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics. This book covers a wide range of subjects, including discussions on the following topics: Time-dependent DFT Quantum fluid dynamics (QFD) Photodynamic control, nonlinear dynamics, and quantum hydrodynamics Molecules in a laser field, charge carrier mobility, and excitation energy transfer Mechanisms of chemical reactions Nucleation, quantum Brownian motion, and the third law of thermodynamics Transport properties of binary mixtures Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts' perspectives. This book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.
Author: Luís Alcácer Publisher: Morgan & Claypool Publishers ISBN: 1643271687 Category : Technology & Engineering Languages : en Pages : 135
Book Description
Written in the perspective of an experimental chemist, this book puts together some fundamentals from chemistry, solid state physics and quantum chemistry, to help with understanding and predicting the electronic and optical properties of organic semiconductors, both polymers and small molecules. The text is intended to assist graduate students and researchers in the field of organic electronics to use theory to design more efficient materials for organic electronic devices such as organic solar cells, light emitting diodes and field effect transistors. After addressing some basic topics in solid state physics, a comprehensive introduction to molecular orbitals and band theory leads to a description of computational methods based on Hartree-Fock and density functional theory (DFT), for predicting geometry conformations, frontier levels and energy band structures. Topological defects and transport and optical properties are then addressed, and one of the most commonly used transparent conducting polymers, PEDOT:PSS, is described in some detail as a case study.
Author: Attila Szabo Publisher: Courier Corporation ISBN: 0486134598 Category : Science Languages : en Pages : 484
Book Description
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.
Author: Michael P. Mueller Publisher: Springer Science & Business Media ISBN: 0306475669 Category : Science Languages : en Pages : 277
Book Description
As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.
Author: David Vanderbilt Publisher: Cambridge University Press ISBN: 1108661300 Category : Science Languages : en Pages : 395
Book Description
Over the past twenty-five years, mathematical concepts associated with geometric phases have come to occupy a central place in our modern understanding of the physics of electrons in solids. These 'Berry phases' describe the global phase acquired by a quantum state as the Hamiltonian is changed. Beginning at an elementary level, this book provides a pedagogical introduction to the important role of Berry phases and curvatures, and outlines their great influence upon many key properties of electrons in solids, including electric polarization, anomalous Hall conductivity, and the nature of the topological insulating state. It focuses on drawing connections between physical concepts and provides a solid framework for their integration, enabling researchers and students to explore and develop links to related fields. Computational examples and exercises throughout provide an added dimension to the book, giving readers the opportunity to explore the central concepts in a practical and engaging way.
Author: Roman F. Nalewajski
Author: Roman F. Nalewajski
Author: Lin Lin
Author: Richard M. Martin
Author: D. R. Yarkony
Author: Roman F Nalewajski
Author: Swapan Kumar Ghosh
Author: Luís Alcácer
Author: Attila Szabo
Author: Michael P. Mueller
Author: David Vanderbilt