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| atoms in molecules a quantum theory: Atoms in Molecules Richard F. W. Bader, 1990 The molecular structure hypothesis--the proposition that a molecule is a collection of atoms linked by a network of bonds--provides the principal means of ordering and classifying observations in chemistry. It is not, however, directly related to the physics which govern the motions of atomic nuclei and electrons. This important book develops a theory establishing that molecular structure--with properties predicted and defined by the laws of quantum mechanics--can be explained in terms of underlying physics. As a result, the classification based upon the concept of atoms in molecules is freed from its empirical constraints and the full predictive power of quantum mechanics can be incorporated into the resulting theory--a theory of atoms in molecules. Eminently accessible and readable, this unique book will interest all physical scientists who use the concepts of atoms, bonds, and structure in the interpretation of their work. |
| atoms in molecules a quantum theory: The Quantum Theory of Atoms in Molecules Chérif F. Matta, Russell J. Boyd, 2007-04-09 This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists. |
| atoms in molecules a quantum theory: Relativistic Quantum Theory of Atoms and Molecules Ian P Grant, 2007-04-15 This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992. |
| atoms in molecules a quantum theory: Atoms And Molecules R M Caven, 2021-09-09 This work has been selected by scholars as being culturally important and is part of the knowledge base of civilization as we know it. This work is in the public domain in the United States of America, and possibly other nations. Within the United States, you may freely copy and distribute this work, as no entity (individual or corporate) has a copyright on the body of the work. Scholars believe, and we concur, that this work is important enough to be preserved, reproduced, and made generally available to the public. To ensure a quality reading experience, this work has been proofread and republished using a format that seamlessly blends the original graphical elements with text in an easy-to-read typeface. We appreciate your support of the preservation process, and thank you for being an important part of keeping this knowledge alive and relevant. |
| atoms in molecules a quantum theory: Introduction to the Theory of Collisions of Electrons with Atoms and Molecules S.P. Khare, 2012-12-06 An understanding of the collisions between micro particles is of great importance for the number of fields belonging to physics, chemistry, astrophysics, biophysics etc. The present book, a theory for electron-atom and molecule collisions is developed using non-relativistic quantum mechanics in a systematic and lucid manner. The scattering theory is an essential part of the quantum mechanics course of all universities. During the last 30 years, the author has lectured on the topics presented in this book (collisions physics, photon-atom collisions, electron-atom and electron-molecule collisions, electron-photon delayed coincidence technique, etc.) at many institutions including Wayne State University, Detroit, MI, The University of Western Ontario, Canada, and The Meerut University, India. The present book is the outcome of those lectures and is written to serve as a textbook for post-graduate and pre-PhD students and as a reference book for researchers. |
| atoms in molecules a quantum theory: Density-Functional Theory of Atoms and Molecules Robert G. Parr, Yang Weitao, 1994-05-26 This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry. |
| atoms in molecules a quantum theory: Quantum Chemistry of Atoms and Molecules Philip S. C. Matthews, 1986-12-11 In this 1986 book, Dr Matthews emphasises the fundamental ideas of quantum theory as they relate to mainstream areas of quantum theory such as bonding and spectroscopy; elementary ideas on the use of symmetry are also included. No prior knowledge of quantum theory is assumed, and considerable help is given in understanding the mathematics that is involved. Much of this mathematics is integrated into the text, but the more intricate portions are to be found in separate boxes; these can be left on a first reading and returned to later. There are also questions and problems at the end of nearly every section, and these are designed to test the student's understanding of the text and to give fresh insights into the work; full answers are provided. |
| atoms in molecules a quantum theory: Atoms in Molecules Paul L. A. Popelier, 2000 Atoms in Molecules (AIM) is a powerful and novel theory for understanding chemistry, acting as a bridge between fundamental chemical concepts - such as the atom, the bond and molecular structure - and quantum mechanics. It is used increasingly in both theoretical and crystallographic research internationally, including its use in interpreting experimental charge densities. This book provides a balanced, consistent and didactic account of this exciting theory, explaining its potential impact and making it accessible to a wide audience. |
| atoms in molecules a quantum theory: Introductory Quantum Mechanics with MATLAB James R. Chelikowsky, 2018-08-24 Presents a unique approach to grasping the concepts of quantum theory with a focus on atoms, clusters, and crystals Quantum theory of atoms and molecules is vitally important in molecular physics, materials science, nanoscience, solid state physics and many related fields. Introductory Quantum Mechanics with MATLAB is designed to be an accessible guide to quantum theory and its applications. The textbook uses the popular MATLAB programming language for the analytical and numerical solution of quantum mechanical problems, with a particular focus on clusters and assemblies of atoms. The textbook is written by a noted researcher and expert on the topic who introduces density functional theory, variational calculus and other practice-proven methods for the solution of quantum-mechanical problems. This important guide: -Presents the material in a didactical manner to help students grasp the concepts and applications of quantum theory -Covers a wealth of cutting-edge topics such as clusters, nanocrystals, transitions and organic molecules -Offers MATLAB codes to solve real-life quantum mechanical problems Written for master's and PhD students in physics, chemistry, material science, and engineering sciences, Introductory Quantum Mechanics with MATLAB contains an accessible approach to understanding the concepts of quantum theory applied to atoms, clusters, and crystals. |
| atoms in molecules a quantum theory: The Fundamentals of Atomic and Molecular Physics Robert L Brooks, 2014-07-08 The Fundamentals of Atomic and Molecular Physics is intended as an introduction to the field for advanced undergraduates who have taken quantum mechanics. Each chapter builds upon the previous, using the same tools and methods throughout. As the students progress through the book, their ability to use these tools will steadily increase, along with their confidence in their efficacy. The book treats the two-electron atom as the simplest example of the many-electron atom—as opposed to using techniques that are not applicable to many-electron atoms—so that it is unnecessary to develop additional equations when turning to multielectron atoms, such as carbon. External fields are treated using both perturbation theory and direct diagonalization and spontaneous emission is developed from first principles. Only diatomic molecules are considered with the hydrogen molecular ion and neutral molecule treated in some detail. This comprehensive coverage of the quantum mechanics of complex atoms and simple diatomic molecules, developed from the very basic components, is extremely useful for students considering graduate studies in any area of physics. |
| atoms in molecules a quantum theory: Many-Body Methods for Atoms, Molecules and Clusters Jochen Schirmer, 2018-11-02 This book provides an introduction to many-body methods for applications in quantum chemistry. These methods, originating in field-theory, offer an alternative to conventional quantum-chemical approaches to the treatment of the many-electron problem in molecules. Starting with a general introduction to the atomic and molecular many-electron problem, the book then develops a stringent formalism of field-theoretical many-body theory, culminating in the diagrammatic perturbation expansions of many-body Green's functions or propagators in terms of Feynman diagrams. It also introduces and analyzes practical computational methods, such as the field-tested algebraic-diagrammatic construction (ADC) schemes. The ADC concept can also be established via a wave-function based procedure, referred to as intermediate state representation (ISR), which bridges the gap between propagator and wave-function formulations. Based on the current rapid increase in computer power and the development of efficient computational methods, quantum chemistry has emerged as a potent theoretical tool for treating ever-larger molecules and problems of chemical and physical interest. Offering an introduction to many-body methods, this book appeals to advanced students interested in an alternative approach to the many-electron problem in molecules, and is suitable for any courses dealing with computational methods in quantum chemistry. |
| atoms in molecules a quantum theory: Atoms, Molecules and Optical Physics 1 Ingolf V. Hertel, Claus-Peter Schulz, 2014-10-24 This is the first volume of textbooks on atomic, molecular and optical physics, aiming at a comprehensive presentation of this highly productive branch of modern physics as an indispensable basis for many areas in physics and chemistry as well as in state of the art bio- and material-sciences. It primarily addresses advanced students (including PhD students), but in a number of selected subject areas the reader is lead up to the frontiers of present research. Thus even the active scientist is addressed. This volume 1 provides the canonical knowledge in atomic physics together with basics of modern spectroscopy. Starting from the fundamentals of quantum physics, the reader is familiarized in well structured chapters step by step with the most important phenomena, models and measuring techniques. The emphasis is always on the experiment and its interpretation, while the necessary theory is introduced from this perspective in a compact and occasionally somewhat heuristic manner, easy to follow even for beginners. |
| atoms in molecules a quantum theory: Atomic and Molecular Physics Luciano Colombo, 2019 This book introduces the fundamental quantum physics of atoms and molecules. Divided into three parts, the first provides a historical perspective leading to the contemporary view of atomic and molecular physics, outlining the principles of non-relativistic quantum mechanics. The second part covers the physical description of atoms and their interaction with radiation, whilst the third part deals with molecular physics. -- Prové de l'editor. |
| atoms in molecules a quantum theory: Electronic Structure of Quantum Confined Atoms and Molecules K.D. Sen, 2016-09-22 The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time. |
| atoms in molecules a quantum theory: Introduction to Quantum Mechanics S.M. Blinder, 2020-10-09 Introduction to Quantum Mechanics, 2nd Edition provides an accessible, fully updated introduction to the principles of quantum mechanics. It outlines the fundamental concepts of quantum theory, discusses how these arose from classic experiments in chemistry and physics, and presents the quantum-mechanical foundations of current scientific developments.Beginning with a solid introduction to the key principles underpinning quantum mechanics in Part 1, the book goes on to expand upon these in Part 2, where fundamental concepts such as molecular structure and chemical bonding are discussed. Finally, Part 3 discusses applications of this quantum theory across some newly developing applications, including chapters on Density Functional Theory, Statistical Thermodynamics and Quantum Computing.Drawing on the extensive experience of its expert author, Introduction to Quantum Mechanics, 2nd Edition is a lucid introduction to the principles of quantum mechanics for anyone new to the field, and a useful refresher on fundamental knowledge and latest developments for those varying degrees of background. - Presents a fully updated accounting that reflects the most recent developments in Quantum Theory and its applications - Includes new chapters on Special Functions, Density Functional Theory, Statistical Thermodynamics and Quantum Computers - Presents additional problems and exercises to further support learning |
| atoms in molecules a quantum theory: Magnetic Atoms and Molecules William Weltner, 1983 div This comprehensive& graduate-level text by a leading researcher in atomic and molecular spectroscopy explores the electron-spin-resonance theory of randomly oriented molecules. I recommend it highly.& & — i American Scientist. /i 119 illustrations. br /div |
| atoms in molecules a quantum theory: Introduction to Quantum Theory and Atomic Structure P. A. Cox, 1996 All chemistry students need a basic understanding of quantum theory and its applications in atomic and molecular structure and spectroscopy. This book provides a gentle introduction to the subject with the required background in physics and mathematics kept to a minimum. It develops the basic concepts needed as background. The emphasis throughout is on the physical concepts and their application in chemistry, especially to atoms and to the periodic table of elements |
| atoms in molecules a quantum theory: Many-Body Methods for Atoms and Molecules Rajat Kumar Chaudhuri, Sudip Kumar Chattopadhyay, 2017-02-17 Brings Readers from the Threshold to the Frontier of Modern Research Many-Body Methods for Atoms and Molecules addresses two major classes of theories of electron correlation: the many-body perturbation theory and coupled cluster methods. It discusses the issues related to the formal development and consequent numerical implementation of the methods from the standpoint of a practicing theoretician. The book will enable readers to understand the future development of state-of-the-art multi-reference coupled cluster methods as well as their perturbative counterparts. The book begins with an introduction to the issues relevant to the development of correlated methods in general. It next gives a formally rigorous treatment of aspects that pave the foundation toward the theoretical development of methods capable of tackling problems of electronic correlation. The authors go on to cover perturbation theory first in a fundamental way and then in the multi-reference context. They also describe the idea of state-specific theories, Fock space-based multi-reference coupled cluster methods, and basic issues of the single-reference coupled cluster method. The book concludes with state-of-the-art methods of modern electronic structure. |
| atoms in molecules a quantum theory: Introduction to Quantum Mechanics with Applications to Chemistry Linus Pauling, E. Bright Wilson, 2012-06-08 Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures. |
| atoms in molecules a quantum theory: Atoms in Molecules Richard F. W. Bader, 1994 |
| atoms in molecules a quantum theory: Lecture Notes On Atomic And Molecular Physics Sakir Erkoc, Turgay Uzer, 1996-08-30 This book aims to present a unified account of the physics of atoms and molecules from a modern viewpoint. It is based on courses given by the authors at Middle East Technical University, Ankara and Georgia Institute of Technology, Atlanta, and is suitable for study at third and fourth year levels of an undergraduate course.Students should be able to read this volume and understand its contents without the need to supplement it by referring to more detailed discussions. The whole subject covered in this volume is expected to be finished in one semester. |
| atoms in molecules a quantum theory: Quantum Theory of Atoms, Molecules, and the Solid State John Clarke Slater, 1966 |
| atoms in molecules a quantum theory: Atoms, Molecules and Photons Wolfgang Demtröder, 2019-02-09 This introduction to Atomic and Molecular Physics explains how our present model of atoms and molecules has been developed over the last two centuries both by many experimental discoveries and, from the theoretical side, by the introduction of quantum physics to the adequate description of micro-particles. It illustrates the wave model of particles by many examples and shows the limits of classical description. The interaction of electromagnetic radiation with atoms and molecules and its potential for spectroscopy is outlined in more detail and in particular lasers as modern spectroscopic tools are discussed more thoroughly. Many examples and problems with solutions are offered to encourage readers to actively engage in applying and adapting the fundamental physics presented in this textbook to specific situations. Completely revised third edition with new sections covering all actual developments, like photonics, ultrashort lasers, ultraprecise frequency combs, free electron lasers, cooling and trapping of atoms, quantum optics and quantum information. |
| atoms in molecules a quantum theory: Ideas of Quantum Chemistry Lucjan Piela, 2007 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 |
| atoms in molecules a quantum theory: Quantum Chemistry Hinne Hettema, 2000 Chemical physics is presently a very active field, where theoretical computation and accurate experimentation have led to a host of exciting new results. Among these are the possibility of state-to-state reactive scattering, the insights in non-adiabatic chemistry, and, from the computational perspective, the use of explicitly correlated functions in quantum chemistry. Many of these present-day developments use ideas, derivations and results that were obtained in the very early days of quantum theory, in the 1920s and 1930s. Much of this material is hard to study for readers not familiar with German. This volume presents English translations of some of the most important papers. The choice of material is made with the relevance to present-day researchers in mind. Included are seminal papers by M. Born and J.R. Oppenheimer, J. von Neurmann and E. Wigner, E.A. Hylleraas, F. London, F. Hund, H.A. Kramers, R. de L. Kronig and F. Huckel, among others. |
| atoms in molecules a quantum theory: Asymptotic Methods in Quantum Mechanics S.H. Patil, K.T. Tang, 2012-12-06 Quantum mechanics and the Schrodinger equation are the basis for the de scription of the properties of atoms, molecules, and nuclei. The development of reliable, meaningful solutions for the energy eigenfunctions of these many is a formidable problem. The usual approach for obtaining particle systems the eigenfunctions is based on their variational extremum property of the expectation values of the energy. However the complexity of these variational solutions does not allow a transparent, compact description of the physical structure. There are some properties of the wave functions in some specific, spatial domains, which depend on the general structure of the Schrodinger equation and the electromagnetic potential. These properties provide very useful guidelines in developing simple and accurate solutions for the wave functions of these systems, and provide significant insight into their physical structure. This point, though of considerable importance, has not received adequate attention. Here we present a description of the local properties of the wave functions of a collection of particles, in particular the asymptotic properties when one of the particles is far away from the others. The asymptotic behaviour of this wave function depends primarily on the separation energy of the outmost particle. The universal significance of the asymptotic behaviour of the wave functions should be appreciated at both research and pedagogic levels. This is the main aim of our presentation here. |
| atoms in molecules a quantum theory: Spectra of Atoms and Molecules Peter F. Bernath, 2005-04-21 1. Introduction. 1.1. Waves, Particles, and Units. 1.2. The Electromagnetic Spectrum. 1.3. Interaction of Radiation with Matter. 1.3a. Blackbody Radiation. 1.3b. Einstein A and B Coefficients. 1.3c. Absorption and Emission of Radiation. 1.3d. Beer's Law. 1.3e. Lineshape Functions. 1.3f. Natural Lifetime Broadening. 1.3g. Pressure Broadening. 1.3h. Doppler Broadening. 1.3i. Transit-Time Broadening. 1.3j. Power Broadening. 2. Molecular Symmetry. 2.1. Symmetry Operations. 2.1a. Operator Algebra. 2.1b. Symmetry Operator Algebra. 2.2. Groups. 2.2a. Point Groups. 2.2b. Classes. 2.2c. Subgroups. 2.3. |
| atoms in molecules a quantum theory: Quantum Mechanics of the Diatomic Molecule with Applications PARIGGER, James O. Hornkohl, 2019-11-13 Summarizing more than 30 years of quantitative analysis of temporally and spatially-resolved experimental records, and introducing insights that are essential in utilizing the inherent symmetries associated with diatomic molecules, this is a valuable reference to any academic engaged in the field of spectroscopy and serves as a comprehensive guide to anyone with a genuine interest in the subject. |
| atoms in molecules a quantum theory: Basic Molecular Quantum Mechanics Steven A. Adelman, 2021-08-01 Quantum mechanics is a general theory of the motions, structures, properties, and behaviors of particles of atomic and subatomic dimensions. While quantum mechanics was created in the first third of the twentieth century by a handful of theoretical physicists working on a limited number of problems, it has further developed and is now applied by a great number of people working on a vast range of problems in wide areas of science and technology. Basic Molecular Quantum Mechanics introduces quantum mechanics by covering the fundamentals of quantum mechanics and some of its most important chemical applications: vibrational and rotational spectroscopy and electronic structure of atoms and molecules. Thoughtfully organized, the author builds up quantum mechanics systematically with each chapter preparing the student for the more advanced chapters and complex applications. Additional features include the following: This book presents rigorous and precise explanations of quantum mechanics and mathematical proofs. It contains qualitative discussions of key concepts with mathematics presented in the appendices. It provides problems and solutions at the end of each chapter to encourage understanding and application. This book is carefully written to emphasize its applications to chemistry and is a valuable resource for advanced undergraduates and beginning graduate students specializing in chemistry, in related fields such as chemical engineering and materials science, and in some areas of biology. |
| atoms in molecules a quantum theory: Physics of Atoms and Ions Boris M. Smirnov, 2006-05-17 Intended for advanced students of physics, chemistry, and related disciplines, this text treats the quantum theory of atoms and ions within the framework of self-consistent fields. It treats the structure and spectra of atoms and ions, their behavior in external fields, and their interactions, including collisions. Data needed for the analysis of collisions and other atomic processes are also included, making the book useful as a reference for researchers as well as students. In the main text, simple and convincing methods are used to explain the fundamental properties of atoms, molecules, and clusters; details and more advanced aspects of these topics are treated in the problems at the end of each chapter. The first part of the book is devoted to properties of atoms and ions considered as quantum systems of electrons orbiting a heavy Coulomb center. Self-consistent fields and the shell model give a logical and consistent picture, and provide reliable models for the analysis of atomic properties. The second part deals with interactions and collisions of particles -- including bound systems, such as molecules, clusters, and solids. The aim here is to relate the internal structure of the atoms to the interactions between them, providing useful insights for applications; the accompanying data in tables, charts, and spectra complement the theoretical discussion. |
| atoms in molecules a quantum theory: Collisions of Electrons with Atoms and Molecules G.F. Drukarev, 2012-12-06 This book is a short outline of the present state of the theory of electron collisions with atomic particles - atoms, molecules and ions. It is addressed to those who by nature of their work need detailed information about the cross sections of various processes of electron collisions with atomic particles: experimentalists working in plasma physics, optics, quantum electronics, atmospheric and space physics, 'etc. Some of the cross sections have been measured. But in many important cases the only source of information is theoretical calcu lation. The numerous theoretical papers dealing with electronic collision processes contain various approximations. The inter relation between them and the level of their accuracy is often diffi cult to understand without a systematic study of the theory of atomic collisions, not to mention that theoretical considerations are necessary for the consistent interpretation of experimental results. The main constituents of the book are: 1. General theory with special emphasis on the topics most impor tant for understanding and discussing electron collisions with atomic particles. |
| atoms in molecules a quantum theory: Quantum Monte-Carlo Programming Wolfgang Schattke, Ricardo Díez Muiño, 2013-08-30 Quantum Monte Carlo is a large class of computer algorithms that simulate quantum systems to solve many body systems in order to investigate the electronic structure of many-body systems. This book presents a numeric approach to determine the electronic structure of atoms, molecules and solids. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum-Monte-Carlo (VQMC) scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. Several intermediate steps cover the Hydrogen molecule, how to deal with a two electron systems, going over to three electrons, and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The exmples in the field of VQMC are followed by the subject of diffusion Monte-Calro (DMC) which covers a common example, the harmonic ascillator. The book is unique as it provides both theory and numerical programs. It includes rather practical advices to do what is usually described in a theoretical textbook, and presents in more detail the physical understanding of what the manual of a code usually promises as result. Detailed derivations can be found at the appendix, and the references are chosen with respect to their use for specifying details or getting an deeper understanding . The authors address an introductory readership in condensed matter physics, computational phyiscs, chemistry and materials science. As the text is intended to open the reader's view towards various possibilities of choices of computing schemes connected with the method of QMC, it might also become a welcome literature for researchers who would like to know more about QMC methods. The book is accompanied with a collection of programs, routines, and data. To download the codes, please follow http://www.wiley-vch.de/books/sample/3527408517_codes.tar.gz |
| atoms in molecules a quantum theory: Molecular Physics and Elements of Quantum Chemistry Hermann Haken, Hans Christoph Wolf, 2013-03-09 This textbook is intended for use by students of physics, physical chemistry, and theoretical chemistry. The reader is presumed to have a basic knowledge of atomic and quantum physics at the level provided, for example, by the first few chapters in our book The Physics of Atoms and Quanta. The student of physics will find here material which should be included in the basic education of every physicist. This book should furthermore allow students to acquire an appreciation of the breadth and variety within the field of molecular physics and its future as a fascinating area of research. For the student of chemistry, the concepts introduced in this book will provide a theoretical framework for his or her field of study. With the help of these concepts, it is at least in principle possible to reduce the enormous body of empirical chemical knowledge to a few fundamental rules: those of quantum mechanics. In addition, modem physical methods whose fundamentals are introduced here are becoming increasingly important in chemistry and now represent indispensable tools for the chemist. As examples, we might mention the structural analysis of complex organic compounds, spectroscopic investigation of very rapid reaction processes or, as a practical application, the remote detection of pollutants in the air. |
| atoms in molecules a quantum theory: Principles and Applications of Quantum Chemistry V.P. Gupta, 2015-10-15 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 |
| atoms in molecules a quantum theory: Molecular Beams in Physics and Chemistry Bretislav Friedrich, Horst Schmidt-Böcking, 2021-06-19 This Open Access book gives a comprehensive account of both the history and current achievements of molecular beam research. In 1919, Otto Stern launched the revolutionary molecular beam technique. This technique made it possible to send atoms and molecules with well-defined momentum through vacuum and to measure with high accuracy the deflections they underwent when acted upon by transversal forces. These measurements revealed unforeseen quantum properties of nuclei, atoms, and molecules that became the basis for our current understanding of quantum matter. This volume shows that many key areas of modern physics and chemistry owe their beginnings to the seminal molecular beam work of Otto Stern and his school. Written by internationally recognized experts, the contributions in this volume will help experienced researchers and incoming graduate students alike to keep abreast of current developments in molecular beam research as well as to appreciate the history and evolution of this powerful method and the knowledge it reveals. |
| atoms in molecules a quantum theory: Classical Treatment of Collisions Between Ions and Atoms or Molecules Francois Frémont, 2021-12-08 Since the beginning of the twentieth century, many experimental and theoretical works have been devoted to collisions between highly charged ions and atomic and molecular targets. It was realized that quantum mechanics is the only way, a priori, to describe such atomic phenomena. However, since quantum mechanics is very difficult to apply for collision systems with more than two particles, classical methods were very soon introduced and applied to simple collision systems and, subsequently, to more complicated systems. The results obtained by such classical methods were found to be surprisingly good, and classical mechanics is now well established, despite its approximations, as a replacement for or competition with quantum mechanics in many cases. In this book, the author will focus on the development of classical methods for describing collisional and post-collisional processes. The results will be compared with those found using quantum mechanical models, in order to demonstrate the ability of the classical approach to obtain many features and details of collision systems. |
| atoms in molecules a quantum theory: Quantum Theory for Chemical Applications Jochen Autschbach, 2020-12-07 Quantum theory and computational chemistry have become integral to the fields of chemistry, chemical engineering, and materials chemistry. Concepts of chemical bonding, band structure, material properties, and interactions between light and matter at the molecular scale tend to be expressed in the framework of orbital theory, even when numerical calculations go beyond simple orbital models. Yet, the connections between these theoretical models and experimental observations are often unclear. It is important--now more than ever--that students master quantum theory if they are going to apply chemical concepts. In this book, Jochen Autschbach connects the abstract with the concrete in an elegant way, creating a guiding text for scholars and students alike. Quantum Theory for Chemical Applications covers the quantum theory of atoms, molecules, and extended periodic systems. Autschbach goes beyond standard textbooks by connecting the molecular and band structure perspectives, covering response theory, and more. The book is broken into four parts: Basic Theoretical Concepts; Atomic, Molecular, and Crystal Orbitals; Further Basic Concepts of Quantum Theory; and Advanced Topics, such as relativistic quantum chemistry and molecule-light interactions. The foresight Autschbach provides is immense, and he sets up a solid theoretical background for nearly every quantum chemistry method used in contemporary research. Because quantum theory tells us what the electrons do in atoms, molecules, and extended systems, the pages in this book are full of answers to questions both long-held and never-before considered. |
Atom | Definition, Structure, History, Examples, Diagram, & Facts ...
May 8, 2025 · Chemical elements are made up of only one type of atom—gold contains only gold atoms, and neon contains only neon atoms--and they are ranked in order of their atomic …
Atomic physics | Structure, Particles & Energy | Britannica
It attempts to describe and account for the properties of molecules and atoms and their constituents— electrons, protons, neutrons, and other more esoteric particles such as quarks …
atom - Kids | Britannica Kids | Homework Help
The tiny particles called atoms are the basic building blocks of all matter. Atoms can be combined with other atoms to form molecules, but they cannot be divided into smaller parts by ordinary …
Atomic model | Definition, History, Development, Examples,
It attempts to describe and account for the properties of molecules and atoms and their constituents— electrons, protons, neutrons, and other more esoteric particles such as quarks …
Atomism | Definition, Philosophy, History, & Facts | Britannica
Atomism is usually associated with a “ realistic ” and mechanistic view of the world. It is realistic in that atoms are not considered as subjective constructs of the mind employed for the sake of …
Atom - Electrons, Orbitals, Energy | Britannica
May 8, 2025 · See the table. This arrangement of possible orbitals explains a great deal about the chemical properties of different atoms. The easiest way to see this is to imagine building up …
Atom - Development, Theory, Structure | Britannica
May 8, 2025 · In Democritus’s philosophy, atoms existed not only for matter but also for such qualities as perception and the human soul. For example, sourness was caused by needle …
Atom - Electrons, Nucleus, Bonds | Britannica
May 8, 2025 · Atom - Electrons, Nucleus, Bonds: Once the way atoms are put together is understood, the question of how they interact with each other can be addressed—in particular, …
Atom - Mass, Isotopes, Structure | Britannica
May 8, 2025 · The mass of atoms is measured in terms of the atomic mass unit, which is defined to be 1/12 of the mass of an atom of carbon-12, or 1.660538921 × 10 −24 gram. The mass of …
Periodic table | Definition, Elements, Groups, Charges, Trends,
May 10, 2025 · Because of the Pauli exclusion principle, no more than two electrons can fill the same orbital. The first row of the periodic table consists of just two elements, hydrogen and …
Atom | Definition, Structure, History, Examples, Diagram, & Facts ...
May 8, 2025 · Chemical elements are made up of only one type of atom—gold contains only gold atoms, and neon contains only neon atoms--and they are ranked in order of their atomic number …
Atomic physics | Structure, Particles & Energy | Britannica
It attempts to describe and account for the properties of molecules and atoms and their constituents— electrons, protons, neutrons, and other more esoteric particles such as quarks …
atom - Kids | Britannica Kids | Homework Help
The tiny particles called atoms are the basic building blocks of all matter. Atoms can be combined with other atoms to form molecules, but they cannot be divided into smaller parts by ordinary …
Atomic model | Definition, History, Development, Examples, & Facts …
It attempts to describe and account for the properties of molecules and atoms and their constituents— electrons, protons, neutrons, and other more esoteric particles such as quarks …
Atomism | Definition, Philosophy, History, & Facts | Britannica
Atomism is usually associated with a “ realistic ” and mechanistic view of the world. It is realistic in that atoms are not considered as subjective constructs of the mind employed for the sake of …
Atom - Electrons, Orbitals, Energy | Britannica
May 8, 2025 · See the table. This arrangement of possible orbitals explains a great deal about the chemical properties of different atoms. The easiest way to see this is to imagine building up …
Atom - Development, Theory, Structure | Britannica
May 8, 2025 · In Democritus’s philosophy, atoms existed not only for matter but also for such qualities as perception and the human soul. For example, sourness was caused by needle …
Atom - Electrons, Nucleus, Bonds | Britannica
May 8, 2025 · Atom - Electrons, Nucleus, Bonds: Once the way atoms are put together is understood, the question of how they interact with each other can be addressed—in particular, …
Atom - Mass, Isotopes, Structure | Britannica
May 8, 2025 · The mass of atoms is measured in terms of the atomic mass unit, which is defined to be 1/12 of the mass of an atom of carbon-12, or 1.660538921 × 10 −24 gram. The mass of an …
Periodic table | Definition, Elements, Groups, Charges, Trends,
May 10, 2025 · Because of the Pauli exclusion principle, no more than two electrons can fill the same orbital. The first row of the periodic table consists of just two elements, hydrogen and …
